From 0e6fbe74b03f19bdb6a80baae7c037ec00bf3519 Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Fri, 2 Dec 2022 06:25:47 +0000
Subject: [PATCH] Minor changes to the new build system.
---
.gitignore | 3 +
Dockerfile | 15 +-
MANIFEST.in | 20 +-
docs/.DS_Store | Bin 6148 -> 0 bytes
docs/develop/setup.md | 16 +-
gui/src/metainfo.json | 148148 +++++++++++++++---------------
nomad/cli/cli.py | 2 +-
nomad/cli/dev.py | 7 +-
nomad/parsing/tabular.py | 2 +-
pyproject.toml | 26 -
scripts/build_sdist.sh | 17 +-
scripts/check_gui_artifacts.sh | 21 +-
scripts/setup_dev_env.sh | 17 +-
13 files changed, 74135 insertions(+), 74159 deletions(-)
delete mode 100644 docs/.DS_Store
diff --git a/.gitignore b/.gitignore
index 63bdbd37b1..9ea5937418 100644
--- a/.gitignore
+++ b/.gitignore
@@ -427,3 +427,6 @@ $RECYCLE.BIN/
# .nfs files are created when an open file is removed but is still being accessed
.nfs*
+
+# local folder
+local
diff --git a/Dockerfile b/Dockerfile
index 8d17d9981b..eaa86aa527 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -93,14 +93,16 @@ COPY examples ./examples
COPY nomad ./nomad
COPY scripts ./scripts
COPY tests ./tests
-COPY MANIFEST.in \
+COPY .pylintrc \
+ AUTHORS \
+ LICENSE \
+ MANIFEST.in \
mkdocs.yml \
- .pylintrc \
pycodestyle.ini \
pyproject.toml \
pytest.ini \
README.md \
- LICENSE \
+ README.parsers.md \
requirements.txt \
setup.py \
./
@@ -127,12 +129,13 @@ RUN rm nomad/app/static/gui/env.js
# Build documentation
RUN --mount=source=.git,target=.git,type=bind pip install ".[parsing,infrastructure,dev]"
-RUN mkdocs build \
+RUN ./scripts/generate_docs_artifacts.sh \
+ && mkdocs build \
&& mkdir -p nomad/app/static/docs \
- && cp -r site/* nomad/app/static/docs/
+ && cp -r site/* nomad/app/static/docs
# Build the python source distribution package
-RUN --mount=source=.git,target=.git,type=bind python -m build
+RUN --mount=source=.git,target=.git,type=bind python -m build --sdist
# (Re)install the full packages docs included
RUN pip install dist/nomad-lab-*.tar.gz
diff --git a/MANIFEST.in b/MANIFEST.in
index ac20b5cb0c..bba6e4815b 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -7,12 +7,20 @@ recursive-include nomad *.py *.json *.j2 *.md *.txt metadata.yaml
graft nomad/app/static
recursive-exclude nomad/app/static *.map
+include dependencies/matid/README.md
recursive-include dependencies/matid/matid *.py
+include dependencies/nomad-dos-fingerprints/README.md
recursive-include dependencies/nomad-dos-fingerprints/nomad_dos_fingerprints *.py
-recursive-include dependencies/parsers/atomistic/atomisticparsers *.py README.md metadata.yaml
-recursive-include dependencies/parsers/database/databaseparsers *.py README.md metadata.yaml
-recursive-include dependencies/parsers/eelsdb/eelsdbparser *.py README.md metadata.yaml
-recursive-include dependencies/parsers/electronic/electronicparsers *.py README.md metadata.yaml
-recursive-include dependencies/parsers/nexus/nexusparser *.py README.md metadata.yaml
+include dependencies/parsers/atomistic/README.md
+recursive-include dependencies/parsers/atomistic/atomisticparsers *.py metadata.yaml
+include dependencies/parsers/database/README.md
+recursive-include dependencies/parsers/database/databaseparsers *.py metadata.yaml
+include dependencies/parsers/eelsdb/README.md
+recursive-include dependencies/parsers/eelsdb/eelsdbparser *.py metadata.yaml
+include dependencies/parsers/electronic/README.md
+recursive-include dependencies/parsers/electronic/electronicparsers *.py metadata.yaml
+include dependencies/parsers/nexus/README.md
+recursive-include dependencies/parsers/nexus/nexusparser *.py
recursive-include dependencies/parsers/nexus/nexusparser/definitions *.xml *.xsd
-recursive-include dependencies/parsers/workflow/workflowparsers *.py README.md metadata.yaml
\ No newline at end of file
+include dependencies/parsers/workflow/README.md
+recursive-include dependencies/parsers/workflow/workflowparsers *.py metadata.yaml
\ No newline at end of file
diff --git a/docs/.DS_Store b/docs/.DS_Store
deleted file mode 100644
index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000
GIT binary patch
literal 0
HcmV?d00001
literal 6148
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zU^D~<VF)ln+{D2Rp-0Kl5Eu=C(GY-#0H}OW0QD6Z7#JL&bOVG2Nii@oFo3%Nj0_Ac
zFio(203!nfNGnJUNGpg2X=PvpvA|}4wK6b5wK9UcAq)(R;4TS>25V<v1ltVagS9g-
zf^BACV1#IAV1(Mt2<@RTf_gL{^C8+97{Ru~TsKOOhQMeDz(Rl-!Vmz}|E>%SxcdJP
zRior+2#kinunYl47MEZbCs3t{!+W4QHvuXKVuPw;Mo^s$(F3lEVT}ML$bg~*R5_@+
b2Uo?6kTwK}57Iu`5P${HC_Nei0}uiLNUI8I
diff --git a/docs/develop/setup.md b/docs/develop/setup.md
index 032475fe33..f6a84870a8 100644
--- a/docs/develop/setup.md
+++ b/docs/develop/setup.md
@@ -120,13 +120,13 @@ Finally, you can add nomad to the environment itself (including all extras).
The `-e` option will install the NOMAD with symbolic links allowing you
to change the code without having to reinstall after each change.
```sh
-pip install -e .[infrastructure,parsing,dev]
+pip install -e .[parsing,infrastructure,dev]
```
If pip tries to use and compile sources and this creates errors, it can be told to prefer binary version:
```sh
-pip install -e .[infrastructure,parsing,dev] --prefer-binary
+pip install -e .[parsing,infrastructure,dev] --prefer-binary
```
@@ -134,23 +134,17 @@ pip install -e .[infrastructure,parsing,dev] --prefer-binary
The NOMAD GUI requires static artifacts that are generated from the NOMAD Python codes.
```sh
-python -m nomad.cli dev metainfo >gui/src/metainfo.json
-python -m nomad.cli dev search-quantities >gui/src/searchQuantities.json
-python -m nomad.cli dev toolkit-metadata >gui/src/toolkitMetadata.json
-python -m nomad.cli dev units >gui/src/unitsData.js
-python -m nomad.cli dev parser-metadata >gui/src/parserMetadata.json
+python -m nomad.cli dev gui-artifacts --output-directory gui/src
python -m nomad.cli dev gui-config >gui/public/env.js
-cp dependencies/nomad-remote-tools-hub/tools.json gui/src/northTools.json
-python -m nomad.cli dev example-upload-metadata >gui/src/exampleUploads.json
```
Or simply run
```sh
-./scripts/screipugenerate_gui_artifacts.sh
+./scripts/generate_gui_artifacts.sh
```
The generated files are stored in GIT. The GUI code might not match the expected data in
-outdated files. If there are changes to units, metainfo, new parsers, new toolkits it
+outdated files. If there are changes to units, metainfo, new parsers, new toolkit notebooks it
might be necessary to regenerate these gui artifacts.
In addition, you have to do some more steps to prepare your working copy to run all
diff --git a/gui/src/metainfo.json b/gui/src/metainfo.json
index 425a84d3a1..d818a4f17f 100644
--- a/gui/src/metainfo.json
+++ b/gui/src/metainfo.json
@@ -89,8 +89,8 @@
"name": "Scf",
"description": "Section containing the parameters related to self consistency.",
"extending_sections": [
- "/packages/26/section_definitions/7",
- "/packages/44/section_definitions/2"
+ "/packages/28/section_definitions/7",
+ "/packages/46/section_definitions/2"
],
"quantities": [
{
@@ -156,7 +156,7 @@
"name": "HubbardModel",
"description": "Setup of the Hubbard model used in DFT+U",
"extending_sections": [
- "/packages/35/section_definitions/25"
+ "/packages/37/section_definitions/25"
],
"quantities": [
{
@@ -258,16 +258,16 @@
"name": "AtomParameters",
"description": "Contains method-related information about a kind of atom identified by label. This allows the assignment of an atom-centered basis set or pseudopotential for different\natoms belonging to the same kind.",
"extending_sections": [
- "/packages/26/section_definitions/6",
- "/packages/35/section_definitions/24",
- "/packages/43/section_definitions/65",
- "/packages/46/section_definitions/11",
+ "/packages/28/section_definitions/6",
+ "/packages/37/section_definitions/24",
+ "/packages/45/section_definitions/65",
+ "/packages/48/section_definitions/11",
"/packages/14/section_definitions/8",
- "/packages/50/section_definitions/8",
- "/packages/51/section_definitions/6",
- "/packages/52/section_definitions/5",
- "/packages/54/section_definitions/7",
- "/packages/62/section_definitions/6",
+ "/packages/19/section_definitions/8",
+ "/packages/20/section_definitions/6",
+ "/packages/21/section_definitions/5",
+ "/packages/23/section_definitions/7",
+ "/packages/64/section_definitions/6",
"/packages/63/section_definitions/3"
],
"quantities": [
@@ -541,7 +541,7 @@
"description": "This section describes the atom-centered basis set. The main contained information is a short, non unique but human-interpretable, name for identifying the basis set\n(short_name), a longer unique name, the atomic number of the atomic species the\nbasis set is meant for.",
"extending_sections": [
"/packages/12/section_definitions/4",
- "/packages/44/section_definitions/3"
+ "/packages/46/section_definitions/3"
],
"quantities": [
{
@@ -599,8 +599,8 @@
"name": "BasisSetCellDependent",
"description": "Section describing a cell-dependent (atom-independent) basis set, e.g. plane waves. The contained information is the type of basis set (in basis_set_cell_dependent_kind),\nits parameters (e.g., for plane waves in basis_set_planewave_cutoff), and a name that\nidentifies the actually used basis set (a string combining the type and the\nparameter(s), stored in name).",
"extending_sections": [
- "/packages/27/section_definitions/48",
- "/packages/43/section_definitions/57"
+ "/packages/29/section_definitions/48",
+ "/packages/45/section_definitions/57"
],
"quantities": [
{
@@ -662,7 +662,7 @@
"name": "BasisSet",
"description": "This section contains all basis sets used to represent the wavefunction or electron density.",
"extending_sections": [
- "/packages/26/section_definitions/5"
+ "/packages/28/section_definitions/5"
],
"quantities": [
{
@@ -734,10 +734,10 @@
"name": "Interaction",
"description": "Section containing the parameters of a contribution to a force field model.",
"extending_sections": [
- "/packages/50/section_definitions/6",
- "/packages/51/section_definitions/7",
- "/packages/53/section_definitions/2",
- "/packages/54/section_definitions/8"
+ "/packages/19/section_definitions/6",
+ "/packages/20/section_definitions/7",
+ "/packages/22/section_definitions/2",
+ "/packages/23/section_definitions/8"
],
"quantities": [
{
@@ -848,7 +848,7 @@
"name": "Model",
"description": "Section containing the parameters of a force field model. If specified, the parameters corresponding to the individual contributions to the model are given in contributions.\nOtherwise, the parameters can also be found in a reference to the published model.",
"extending_sections": [
- "/packages/50/section_definitions/7"
+ "/packages/19/section_definitions/7"
],
"quantities": [
{
@@ -894,7 +894,7 @@
"name": "Functional",
"description": "Section containing the parameters of an exchange or correlation functional.",
"extending_sections": [
- "/packages/46/section_definitions/13"
+ "/packages/48/section_definitions/13"
],
"quantities": [
{
@@ -944,7 +944,7 @@
"/packages/0/section_definitions/10"
],
"extending_sections": [
- "/packages/36/section_definitions/7"
+ "/packages/38/section_definitions/7"
],
"sub_sections": [
{
@@ -988,7 +988,7 @@
"name": "DFT",
"description": "Section containing the various parameters that define a DFT calculation. These include settings for the exchange correlation functionals, LDA+U, etc.",
"extending_sections": [
- "/packages/44/section_definitions/5"
+ "/packages/46/section_definitions/5"
],
"quantities": [
{
@@ -1818,41 +1818,41 @@
"name": "Method",
"description": "Section containing the various parameters that define the theory and the approximations (convergence, thresholds, etc.) behind the calculation.",
"extending_sections": [
- "/packages/24/section_definitions/4",
"/packages/26/section_definitions/4",
- "/packages/27/section_definitions/50",
- "/packages/29/section_definitions/26",
- "/packages/31/section_definitions/20",
+ "/packages/28/section_definitions/4",
+ "/packages/29/section_definitions/50",
+ "/packages/31/section_definitions/26",
+ "/packages/33/section_definitions/20",
"/packages/12/section_definitions/3",
- "/packages/32/section_definitions/2",
- "/packages/33/section_definitions/5",
- "/packages/34/section_definitions/14",
- "/packages/35/section_definitions/21",
- "/packages/36/section_definitions/6",
- "/packages/37/section_definitions/29",
- "/packages/38/section_definitions/2",
- "/packages/39/section_definitions/1",
- "/packages/40/section_definitions/8",
- "/packages/43/section_definitions/60",
- "/packages/44/section_definitions/4",
- "/packages/45/section_definitions/7",
- "/packages/46/section_definitions/10",
- "/packages/47/section_definitions/2",
- "/packages/48/section_definitions/6",
- "/packages/49/section_definitions/15",
+ "/packages/34/section_definitions/2",
+ "/packages/35/section_definitions/5",
+ "/packages/36/section_definitions/14",
+ "/packages/37/section_definitions/21",
+ "/packages/38/section_definitions/6",
+ "/packages/39/section_definitions/29",
+ "/packages/40/section_definitions/2",
+ "/packages/41/section_definitions/1",
+ "/packages/42/section_definitions/8",
+ "/packages/45/section_definitions/60",
+ "/packages/46/section_definitions/4",
+ "/packages/47/section_definitions/7",
+ "/packages/48/section_definitions/10",
+ "/packages/49/section_definitions/2",
+ "/packages/50/section_definitions/6",
+ "/packages/51/section_definitions/15",
"/packages/14/section_definitions/5",
- "/packages/50/section_definitions/0",
- "/packages/52/section_definitions/4",
- "/packages/55/section_definitions/0",
- "/packages/55/section_definitions/1",
- "/packages/56/section_definitions/1",
- "/packages/57/section_definitions/2",
- "/packages/58/section_definitions/11",
+ "/packages/19/section_definitions/0",
+ "/packages/21/section_definitions/4",
+ "/packages/24/section_definitions/0",
+ "/packages/24/section_definitions/1",
+ "/packages/57/section_definitions/1",
+ "/packages/59/section_definitions/2",
+ "/packages/60/section_definitions/11",
"/packages/16/section_definitions/1",
- "/packages/59/section_definitions/7",
- "/packages/60/section_definitions/0",
+ "/packages/58/section_definitions/7",
+ "/packages/62/section_definitions/0",
"/packages/61/section_definitions/2",
- "/packages/62/section_definitions/1",
+ "/packages/64/section_definitions/1",
"/packages/63/section_definitions/2"
],
"quantities": [
@@ -1875,7 +1875,7 @@
"name": "starting_method_ref",
"description": "Links the current section method to a section method containing the starting\nparameters.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -1890,7 +1890,7 @@
"name": "core_method_ref",
"description": "Links the current section method to a section method containing the core settings.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -1917,7 +1917,7 @@
"name": "methods_ref",
"description": "Links the section method to other method sections. For instance, one calculation\nis a perturbation performed using a self-consistent field (SCF) calculation as\nstarting point, or a simulated system is partitioned in regions with different but\nconnected Hamiltonians (e.g., QM/MM, or a region treated via Kohn-Sham DFT\nembedded into a region treated via orbital-free DFT).",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -2671,8 +2671,8 @@
"name": "Constraint",
"description": "Section describing a constraint between arbitrary atoms.",
"extending_sections": [
- "/packages/51/section_definitions/9",
- "/packages/53/section_definitions/6"
+ "/packages/20/section_definitions/9",
+ "/packages/22/section_definitions/6"
],
"quantities": [
{
@@ -2746,35 +2746,35 @@
"name": "System",
"description": "Contains parameters describing a system of atomic configuration. These inclue the compound name, atomic positions, lattice vectors, contraints on the atoms, etc.",
"extending_sections": [
- "/packages/24/section_definitions/5",
- "/packages/27/section_definitions/47",
- "/packages/31/section_definitions/21",
+ "/packages/26/section_definitions/5",
+ "/packages/29/section_definitions/47",
+ "/packages/33/section_definitions/21",
"/packages/12/section_definitions/0",
- "/packages/32/section_definitions/5",
- "/packages/34/section_definitions/10",
- "/packages/35/section_definitions/23",
- "/packages/36/section_definitions/4",
- "/packages/37/section_definitions/24",
- "/packages/40/section_definitions/11",
- "/packages/43/section_definitions/56",
- "/packages/44/section_definitions/1",
- "/packages/45/section_definitions/6",
- "/packages/46/section_definitions/12",
- "/packages/47/section_definitions/8",
- "/packages/48/section_definitions/5",
+ "/packages/34/section_definitions/5",
+ "/packages/36/section_definitions/10",
+ "/packages/37/section_definitions/23",
+ "/packages/38/section_definitions/4",
+ "/packages/39/section_definitions/24",
+ "/packages/42/section_definitions/11",
+ "/packages/45/section_definitions/56",
+ "/packages/46/section_definitions/1",
+ "/packages/47/section_definitions/6",
+ "/packages/48/section_definitions/12",
+ "/packages/49/section_definitions/8",
+ "/packages/50/section_definitions/5",
"/packages/14/section_definitions/6",
- "/packages/51/section_definitions/4",
- "/packages/52/section_definitions/2",
- "/packages/53/section_definitions/0",
- "/packages/54/section_definitions/4",
- "/packages/56/section_definitions/2",
- "/packages/57/section_definitions/3",
- "/packages/59/section_definitions/5",
- "/packages/60/section_definitions/1",
+ "/packages/20/section_definitions/4",
+ "/packages/21/section_definitions/2",
+ "/packages/22/section_definitions/0",
+ "/packages/23/section_definitions/4",
+ "/packages/57/section_definitions/2",
+ "/packages/59/section_definitions/3",
+ "/packages/58/section_definitions/5",
+ "/packages/62/section_definitions/1",
"/packages/61/section_definitions/1",
- "/packages/62/section_definitions/2",
+ "/packages/64/section_definitions/2",
"/packages/63/section_definitions/1",
- "/packages/64/section_definitions/1"
+ "/packages/25/section_definitions/1"
],
"quantities": [
{
@@ -2844,7 +2844,7 @@
"name": "sub_system_ref",
"description": "Links the current section system to a sub system.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -2859,7 +2859,7 @@
"name": "systems_ref",
"description": "Links the current section system to other section systems. Such a link is\nnecessary for example between the supercell and the reference unit cell in a phonon\ncalculation. The relationship should be described by kind and the referred section\nsystem is given by value. An external url can also be provided in place of value.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -2925,7 +2925,7 @@
"m_parent_sub_section": "sub_sections",
"name": "atoms",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/1"
},
@@ -2951,7 +2951,7 @@
"m_parent_sub_section": "sub_sections",
"name": "prototype",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/3",
"repeats": true
@@ -2962,7 +2962,7 @@
"m_parent_sub_section": "sub_sections",
"name": "springer_material",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/4",
"repeats": true
@@ -2973,7 +2973,7 @@
"m_parent_sub_section": "sub_sections",
"name": "symmetry",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/2",
"repeats": true
@@ -3296,14 +3296,14 @@
"name": "Energy",
"description": "Section containing all energy types and contributions.",
"extending_sections": [
- "/packages/26/section_definitions/1",
- "/packages/32/section_definitions/7",
- "/packages/33/section_definitions/6",
- "/packages/43/section_definitions/59",
- "/packages/45/section_definitions/10",
- "/packages/50/section_definitions/1",
- "/packages/52/section_definitions/6",
- "/packages/55/section_definitions/2"
+ "/packages/28/section_definitions/1",
+ "/packages/34/section_definitions/7",
+ "/packages/35/section_definitions/6",
+ "/packages/45/section_definitions/59",
+ "/packages/47/section_definitions/10",
+ "/packages/19/section_definitions/1",
+ "/packages/21/section_definitions/6",
+ "/packages/24/section_definitions/2"
],
"quantities": [
{
@@ -3427,7 +3427,7 @@
"name": "total",
"description": "Contains the value and information regarding the total energy of the system.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/2/section_definitions/4"
},
@@ -3686,8 +3686,8 @@
"name": "Forces",
"description": "Section containing all forces types and contributions.",
"extending_sections": [
- "/packages/26/section_definitions/2",
- "/packages/50/section_definitions/2"
+ "/packages/28/section_definitions/2",
+ "/packages/19/section_definitions/2"
],
"sub_sections": [
{
@@ -3873,7 +3873,7 @@
"/packages/2/section_definitions/0"
],
"extending_sections": [
- "/packages/33/section_definitions/7"
+ "/packages/35/section_definitions/7"
],
"quantities": [
{
@@ -4071,11 +4071,11 @@
"name": "BandEnergies",
"description": "This section describes the eigenvalue spectrum for a set of kpoints given by band_energies_kpoints.",
"extending_sections": [
- "/packages/26/section_definitions/0",
- "/packages/32/section_definitions/4",
- "/packages/37/section_definitions/28",
- "/packages/46/section_definitions/15",
- "/packages/47/section_definitions/4",
+ "/packages/28/section_definitions/0",
+ "/packages/34/section_definitions/4",
+ "/packages/39/section_definitions/28",
+ "/packages/48/section_definitions/15",
+ "/packages/49/section_definitions/4",
"/packages/14/section_definitions/10"
],
"quantities": [
@@ -4373,9 +4373,9 @@
"name": "BandStructure",
"description": "This section stores information on a band structure evaluation along one-dimensional pathways in the $k$ or $q$ (reciprocal) space given in section_band_segment.\nEigenvalues calculated at the actual $k$-mesh used for energy_total evaluations,\ncan be found in the eigenvalues section.",
"extending_sections": [
- "/packages/27/section_definitions/53",
- "/packages/35/section_definitions/20",
- "/packages/43/section_definitions/63"
+ "/packages/29/section_definitions/53",
+ "/packages/37/section_definitions/20",
+ "/packages/45/section_definitions/63"
],
"quantities": [
{
@@ -4725,7 +4725,7 @@
"/packages/2/section_definitions/0"
],
"extending_sections": [
- "/packages/55/section_definitions/3"
+ "/packages/24/section_definitions/3"
],
"quantities": [
{
@@ -5443,8 +5443,8 @@
"name": "VibrationalFrequencies",
"description": "Section containing results related to vibrational frequencies.",
"extending_sections": [
- "/packages/32/section_definitions/9",
- "/packages/54/section_definitions/11"
+ "/packages/34/section_definitions/9",
+ "/packages/23/section_definitions/11"
],
"quantities": [
{
@@ -5546,7 +5546,7 @@
"name": "BaseCalculation",
"description": "Contains computed properties of a configuration as defined by the corresponding section system and with the simulation method defined by section method. The\nreferences to the system and method sections are given by system_ref and method_ref,\nrespectively.\n\nProperties derived from a group of configurations are not included in this section but\ncan be accessed in section workflow.",
"extending_sections": [
- "/packages/36/section_definitions/8"
+ "/packages/38/section_definitions/8"
],
"quantities": [
{
@@ -5556,7 +5556,7 @@
"name": "system_ref",
"description": "Links the calculation to a section system.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5571,7 +5571,7 @@
"name": "method_ref",
"description": "Links the calculation to a section method.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5586,7 +5586,7 @@
"name": "starting_calculation_ref",
"description": "Links the current section calculation to the starting calculation.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5613,7 +5613,7 @@
"name": "calculations_ref",
"description": "Links the current section calculation to other section calculations. Such a link\nis necessary for example if the referenced calculation is a self-consistent\ncalculation that serves as a starting point or a calculation is part of a domain\ndecomposed simulation that needs to be connected.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -5780,7 +5780,7 @@
"m_parent_sub_section": "sub_sections",
"name": "energy",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/2/section_definitions/5"
},
@@ -5923,15 +5923,15 @@
],
"extending_sections": [
"/packages/12/section_definitions/1",
- "/packages/32/section_definitions/3",
- "/packages/34/section_definitions/13",
- "/packages/35/section_definitions/19",
- "/packages/36/section_definitions/5",
- "/packages/37/section_definitions/27",
- "/packages/43/section_definitions/64",
- "/packages/46/section_definitions/14",
- "/packages/47/section_definitions/3",
- "/packages/48/section_definitions/4",
+ "/packages/34/section_definitions/3",
+ "/packages/36/section_definitions/13",
+ "/packages/37/section_definitions/19",
+ "/packages/38/section_definitions/5",
+ "/packages/39/section_definitions/27",
+ "/packages/45/section_definitions/64",
+ "/packages/48/section_definitions/14",
+ "/packages/49/section_definitions/3",
+ "/packages/50/section_definitions/4",
"/packages/14/section_definitions/9"
]
},
@@ -5945,36 +5945,36 @@
"/packages/2/section_definitions/32"
],
"extending_sections": [
- "/packages/24/section_definitions/6",
- "/packages/27/section_definitions/49",
- "/packages/29/section_definitions/27",
- "/packages/31/section_definitions/22",
- "/packages/32/section_definitions/8",
- "/packages/33/section_definitions/8",
- "/packages/34/section_definitions/9",
- "/packages/35/section_definitions/18",
- "/packages/37/section_definitions/25",
- "/packages/38/section_definitions/1",
- "/packages/39/section_definitions/0",
- "/packages/40/section_definitions/9",
+ "/packages/26/section_definitions/6",
+ "/packages/29/section_definitions/49",
+ "/packages/31/section_definitions/27",
+ "/packages/33/section_definitions/22",
+ "/packages/34/section_definitions/8",
+ "/packages/35/section_definitions/8",
+ "/packages/36/section_definitions/9",
+ "/packages/37/section_definitions/18",
+ "/packages/39/section_definitions/25",
+ "/packages/40/section_definitions/1",
"/packages/41/section_definitions/0",
- "/packages/43/section_definitions/58",
+ "/packages/42/section_definitions/9",
+ "/packages/43/section_definitions/0",
+ "/packages/45/section_definitions/58",
"/packages/13/section_definitions/0",
- "/packages/44/section_definitions/7",
- "/packages/45/section_definitions/9",
- "/packages/46/section_definitions/8",
- "/packages/47/section_definitions/6",
+ "/packages/46/section_definitions/7",
+ "/packages/47/section_definitions/9",
+ "/packages/48/section_definitions/8",
"/packages/49/section_definitions/6",
+ "/packages/51/section_definitions/6",
"/packages/14/section_definitions/3",
- "/packages/50/section_definitions/5",
- "/packages/51/section_definitions/10",
- "/packages/52/section_definitions/9",
- "/packages/54/section_definitions/10",
- "/packages/56/section_definitions/3",
- "/packages/58/section_definitions/12",
+ "/packages/19/section_definitions/5",
+ "/packages/20/section_definitions/10",
+ "/packages/21/section_definitions/9",
+ "/packages/23/section_definitions/10",
+ "/packages/57/section_definitions/3",
+ "/packages/60/section_definitions/12",
"/packages/16/section_definitions/0",
- "/packages/59/section_definitions/8",
- "/packages/62/section_definitions/5",
+ "/packages/58/section_definitions/8",
+ "/packages/64/section_definitions/5",
"/packages/63/section_definitions/8"
],
"quantities": [
@@ -6070,8 +6070,8 @@
"name": "Program",
"description": "Contains the specifications of the program.",
"extending_sections": [
- "/packages/32/section_definitions/6",
- "/packages/49/section_definitions/2"
+ "/packages/34/section_definitions/6",
+ "/packages/51/section_definitions/2"
],
"quantities": [
{
@@ -6268,40 +6268,40 @@
"name": "Run",
"description": "Every section run represents a single call of a program.",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"extending_sections": [
- "/packages/25/section_definitions/2",
- "/packages/24/section_definitions/3",
- "/packages/27/section_definitions/46",
- "/packages/28/section_definitions/1015",
- "/packages/29/section_definitions/23",
- "/packages/30/section_definitions/330",
- "/packages/31/section_definitions/19",
+ "/packages/27/section_definitions/2",
+ "/packages/26/section_definitions/3",
+ "/packages/29/section_definitions/46",
+ "/packages/30/section_definitions/1015",
+ "/packages/31/section_definitions/23",
+ "/packages/32/section_definitions/330",
+ "/packages/33/section_definitions/19",
"/packages/12/section_definitions/2",
- "/packages/34/section_definitions/15",
- "/packages/35/section_definitions/22",
- "/packages/36/section_definitions/3",
- "/packages/37/section_definitions/26",
- "/packages/40/section_definitions/7",
- "/packages/41/section_definitions/1",
- "/packages/42/section_definitions/0",
- "/packages/43/section_definitions/55",
+ "/packages/36/section_definitions/15",
+ "/packages/37/section_definitions/22",
+ "/packages/38/section_definitions/3",
+ "/packages/39/section_definitions/26",
+ "/packages/42/section_definitions/7",
+ "/packages/43/section_definitions/1",
"/packages/44/section_definitions/0",
- "/packages/45/section_definitions/8",
- "/packages/46/section_definitions/9",
- "/packages/47/section_definitions/7",
- "/packages/48/section_definitions/3",
- "/packages/49/section_definitions/3",
+ "/packages/45/section_definitions/55",
+ "/packages/46/section_definitions/0",
+ "/packages/47/section_definitions/8",
+ "/packages/48/section_definitions/9",
+ "/packages/49/section_definitions/7",
+ "/packages/50/section_definitions/3",
+ "/packages/51/section_definitions/3",
"/packages/14/section_definitions/4",
- "/packages/51/section_definitions/8",
- "/packages/52/section_definitions/3",
- "/packages/53/section_definitions/5",
- "/packages/54/section_definitions/9",
- "/packages/56/section_definitions/0",
+ "/packages/20/section_definitions/8",
+ "/packages/21/section_definitions/3",
+ "/packages/22/section_definitions/5",
+ "/packages/23/section_definitions/9",
+ "/packages/57/section_definitions/0",
"/packages/15/section_definitions/8",
- "/packages/59/section_definitions/2",
- "/packages/64/section_definitions/0"
+ "/packages/58/section_definitions/2",
+ "/packages/25/section_definitions/0"
],
"quantities": [
{
@@ -6347,7 +6347,7 @@
"name": "starting_run_ref",
"description": "Links the current section run to a section run containing the calculations from\nwhich the current section starts.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -6374,7 +6374,7 @@
"name": "runs_ref",
"description": "Links the the current section to other run sections. Such a link is necessary for\nexample for workflows that may contain a series of runs.",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -7440,7 +7440,7 @@
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "species",
- "sub_section": "/packages/23/section_definitions/0",
+ "sub_section": "/packages/55/section_definitions/0",
"repeats": true
},
{
@@ -10330,7 +10330,7 @@
"description": "Specific heat capacity values at constant volume.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/15/quantities/5"
+ "type_data": "/packages/54/section_definitions/15/quantities/5"
},
"shape": []
},
@@ -10342,7 +10342,7 @@
"description": "The temperatures at which heat capacities are calculated.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/15/quantities/1"
+ "type_data": "/packages/54/section_definitions/15/quantities/1"
}
}
]
@@ -10362,7 +10362,7 @@
"description": "The Helmholtz free energies per atom at constant volume.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/15/quantities/7"
+ "type_data": "/packages/54/section_definitions/15/quantities/7"
},
"shape": []
},
@@ -10374,7 +10374,7 @@
"description": "The temperatures at which Helmholtz free energies are calculated.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/15/quantities/1"
+ "type_data": "/packages/54/section_definitions/15/quantities/1"
}
}
]
@@ -10460,7 +10460,7 @@
"name": "volumes",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/7/quantities/1"
+ "type_data": "/packages/54/section_definitions/7/quantities/1"
}
},
{
@@ -10470,7 +10470,7 @@
"name": "energies_raw",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/7/quantities/2"
+ "type_data": "/packages/54/section_definitions/7/quantities/2"
}
},
{
@@ -10480,7 +10480,7 @@
"name": "energies_fit",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/6/quantities/1"
+ "type_data": "/packages/54/section_definitions/6/quantities/1"
}
}
]
@@ -10616,7 +10616,7 @@
"description": "List of energy_total values gathered from the single configuration\ncalculations that are a part of the optimization trajectory.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/22/section_definitions/9/quantities/10"
+ "type_data": "/packages/54/section_definitions/9/quantities/10"
}
},
{
@@ -48590,7 +48590,7 @@
"name": "PerovskiteSolarCell",
"description": "This schema is adapted to map the data in the [Perovskite Solar Cell Database Project](https://www.perovskitedatabase.com/). The descriptions in the quantities\nrepresent the instructions given to the user who manually curated the data.",
"base_sections": [
- "/packages/20/section_definitions/1"
+ "/packages/52/section_definitions/1"
],
"sub_sections": [
{
@@ -48722,7 +48722,7 @@
"name": "ElnBaseSection",
"description": "A generic abstract base section for ELNs that provides a few commonly used properties. If you inherit from this section, but do not need some quantities, list those\nquantities in the `eln.hide` annotation of your inheriting section definition.\n\nBesides predefining some quantities, these base sections will add some metadata\nto NOMAD's search. A particular example are `tags`, if you define a string\nor enum quantity in your sections named `tags`, its values will be searchable.",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -48927,7 +48927,7 @@
"name": "SampleID",
"description": "A ELN base section that can be used for sample IDs. If the `sample_owner`, `sample_short_name`, `\u00ecnstitute`, and `creation_datetime`\nquantities are provided, the sample_id will be automatically created as a combination\nof these four quantities.",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -49073,7 +49073,7 @@
"name": "PublicationReference",
"description": "A ELN base section that can be used for references.",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -49156,7 +49156,7 @@
"m_parent_sub_section": "section_definitions",
"name": "SolarCellDefinition",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -49241,7 +49241,7 @@
"m_parent_sub_section": "section_definitions",
"name": "SolarCellLayer",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -49328,7 +49328,7 @@
"m_parent_sub_section": "section_definitions",
"name": "SolarCellBaseSectionWithOptoelectronicProperties",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -49362,7 +49362,7 @@
"label_quantity": "cell_name"
},
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -49727,7 +49727,7 @@
},
"name": "SolarCellEQE",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -50083,7 +50083,7 @@
"label_quantity": "formula"
},
"base_sections": [
- "/packages/20/section_definitions/1"
+ "/packages/52/section_definitions/1"
],
"quantities": [
{
@@ -50357,7 +50357,7 @@
"name": "Instrument",
"description": "An instrument available in the lab.",
"base_sections": [
- "/packages/20/section_definitions/1"
+ "/packages/52/section_definitions/1"
],
"quantities": [
{
@@ -50461,7 +50461,7 @@
"name": "Process",
"description": "Any physical process applied to the sample.",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -51095,7 +51095,7 @@
"name": "Measurement",
"description": "Any measurement performed on the sample.",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -52048,7 +52048,7 @@
"name": "Sample",
"description": "Sample in which one or various properties can vary across the area of the substrate,\nthus containing subsamples whithin.\nAn example would be a subtrate with a deposited film on top in which\nthe chemical compostion of the film varies in the x and y directions.",
"base_sections": [
- "/packages/20/section_definitions/1"
+ "/packages/52/section_definitions/1"
],
"quantities": [
{
@@ -53570,7 +53570,7 @@
},
"name": "optimade",
"description": "Metadata used for the optimade API.",
- "sub_section": "/packages/23/section_definitions/1"
+ "sub_section": "/packages/55/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -53596,7 +53596,7 @@
"label": "Entry"
},
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
],
"quantities": [
{
@@ -53647,7 +53647,7 @@
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "data",
- "sub_section": "/packages/20/section_definitions/1"
+ "sub_section": "/packages/52/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -53655,9 +53655,9 @@
"m_parent_sub_section": "sub_sections",
"name": "workflow",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
- "sub_section": "/packages/22/section_definitions/38",
+ "sub_section": "/packages/54/section_definitions/38",
"repeats": true
},
{
@@ -53671,7 +53671,7 @@
},
"name": "metadata",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/10/section_definitions/2"
},
@@ -53686,7 +53686,7 @@
},
"name": "results",
"categories": [
- "/packages/21/category_definitions/0"
+ "/packages/53/category_definitions/0"
],
"sub_section": "/packages/5/section_definitions/57"
},
@@ -53703,7 +53703,7 @@
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "definitions",
- "sub_section": "/packages/19/section_definitions/4"
+ "sub_section": "/packages/56/section_definitions/4"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -53766,7 +53766,7 @@
"name": "TableRow",
"description": "Represents the data in one row of a table.",
"base_sections": [
- "/packages/20/section_definitions/1"
+ "/packages/52/section_definitions/1"
],
"quantities": [
{
@@ -53789,7 +53789,7 @@
"name": "Table",
"description": "Represents a table with many rows.",
"base_sections": [
- "/packages/20/section_definitions/1"
+ "/packages/52/section_definitions/1"
],
"quantities": [
{
@@ -53814,7 +53814,7 @@
"m_parent_sub_section": "section_definitions",
"name": "TableData",
"base_sections": [
- "/packages/20/section_definitions/0"
+ "/packages/52/section_definitions/0"
]
}
]
@@ -56034,7 +56034,7 @@
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimization",
"base_sections": [
- "/packages/22/section_definitions/9"
+ "/packages/54/section_definitions/9"
],
"extends_base_section": true,
"quantities": [
@@ -57256,7 +57256,7 @@
"more": {
"repreats": true
},
- "sub_section": "/packages/20/section_definitions/2"
+ "sub_section": "/packages/52/section_definitions/2"
}
]
},
@@ -165322,1310 +165322,1172 @@
"m_def": "nomad.metainfo.metainfo.Package",
"m_parent_index": 19,
"m_parent_sub_section": "packages",
- "name": "nomad.metainfo.metainfo",
+ "name": "atomisticparsers.bopfox.metainfo.bopfox",
"section_definitions": [
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 0,
"m_parent_sub_section": "section_definitions",
- "name": "Definition",
- "description": ":class:`Definition` is the common base class for all metainfo definitions. All metainfo `definitions` (sections, quantities, subsections, packages, ...) share\nsome common properties.",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "name",
- "description": "Each `definition` has a name. Names have to be valid Python identifier.\nThey can contain letters, numbers and _, but must not start with a number.\nThis also qualifies them as identifier in most storage formats, databases,\nmakes them URL safe, etc.\n\nNames must be unique within the :class:`Package` or :class:`Section` that\nthis definition is part of.\n\nBy convention, we use capitalized `CamelCase` identifier to refer to *sections\ndefinitions* (i.e. section definitions are represented by Python classes),\nlower case `snake_case` identifier for variables that hold *sections*, and for\n*properties* (i.e. fields in a Python class) we typically use lower\ncase `snake_case` identifier. Subsections are often prefixed with ``section_``\nto clearly separate subsections from quantities.\n\nGenerally, you do not have to set this attribute manually, it will be derived\nfrom Python identifiers automatically.",
+ "name": "x_bopfox_simulation_parameters",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Energy",
+ "base_sections": [
+ "/packages/2/section_definitions/5"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_bond",
+ "description": "Contains the value and information regarding the bond energy.",
+ "sub_section": "/packages/2/section_definitions/4"
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "description",
- "description": "The description can be an arbitrary human-readable text that explains\nwhat a definition is about. For section definitions you do not have to set\nthis manually as it will be derived from the classes doc string. Quantity and\nsubsection descriptions can also be taken from the containing section class'\ndoc-string ``Attributes:`` section.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_prom",
+ "description": "Contains the value and information regarding the promotion energy.",
+ "sub_section": "/packages/2/section_definitions/4"
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "links",
- "description": "Each definition can be accompanied by a list of URLs. These should point\nto resources that further explain the definition.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "0..*"
- ]
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_rep1",
+ "description": "Contains the value and information regarding the first repulsion energy.",
+ "sub_section": "/packages/2/section_definitions/4"
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "categories",
- "description": "All metainfo definitions can be put into one or more `categories`.\nCategories allow to organize the definitions themselves. It is different from\nsections, which organize the data (e.g. quantity values) and not the definitions\nof data (e.g. quantities definitions). See :ref:`metainfo-categories` for more\ndetails.",
- "type": {
- "type_kind": "reference",
- "type_data": "/packages/19/section_definitions/5"
- },
- "shape": [
- "0..*"
- ],
- "default": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_rep2",
+ "description": "Contains the value and information regarding the second repulsion energy.",
+ "sub_section": "/packages/2/section_definitions/4"
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_rep3",
+ "description": "Contains the value and information regarding the third repulsion energy.",
+ "sub_section": "/packages/2/section_definitions/4"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Forces",
+ "base_sections": [
+ "/packages/2/section_definitions/7"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_analytic",
+ "description": "Contains the value and information regarding the analytic forces.",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_rep1",
+ "description": "Contains the value and information regarding the first analytic forces.",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_rep2",
+ "description": "Contains the value and information regarding the second analytic forces.",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_rep3",
+ "description": "Contains the value and information regarding the third analytic forces.",
+ "sub_section": "/packages/2/section_definitions/6"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_bopfox_onsite_levels_value",
+ "base_sections": [
+ "/packages/2/section_definitions/1"
+ ],
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "deprecated",
- "description": "If set this definition is marked deprecated. The value should be a\nstring that describes how to replace the deprecated definition.",
+ "name": "value",
+ "description": "Value of the onsite level projected on orbital and spin channel.",
"type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_bopfox_onsite_levels",
+ "base_sections": [
+ "/packages/2/section_definitions/0"
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "orbital_projected",
+ "sub_section": "/packages/19/section_definitions/3",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_bopfox_onsite_levels",
+ "sub_section": "/packages/19/section_definitions/4",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Interaction",
+ "base_sections": [
+ "/packages/0/section_definitions/9"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "aliases",
- "description": "A list of alternative names. For quantities and subsections these\ncan be used to access the respective property with a different name from\nits containing section.",
+ "name": "x_bopfox_valence",
+ "description": "Valence of the atoms described by the interaction.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": [
- "0..*"
- ],
- "default": []
+ "n_atoms"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "variable",
- "description": "A boolean that indicates this property as variable parts in its name.\nIf this is set to true, all capital letters in the name can be\nreplaced with arbitrary strings. However, variable names work similar to\naliases and can be considered on-demand aliases. Other aliases and the\ndefined name will work as well. Thus, variable names are only resolved\nat runtime by the Python interface and are not directly serialized.\nHowever, the variable name is set in a meta attribute `m_source_name`\nautomatically for properties (but not attributes).\nVariable names are only implemented for Quantity, SubSection,\nAttribute.",
+ "name": "x_bopfox_chargetransfer",
+ "description": "Charge transfer parameters.",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "default": false
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "more",
- "description": "A dictionary that contains additional definition properties that are not\npart of the metainfo. Those can be passed as additional kwargs to definition\nconstructors. The values must be JSON serializable.",
+ "name": "x_bopfox_cutoff",
+ "description": "Cutoff distance for the interaction.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "default": {}
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "all_attributes",
- "description": "A virtual convenient property that provides all attributes as a dictionary\nfrom attribute name to attribute. This includes meta attributes (starting with m_)\nthat are defined for all properties of the same kind (sub_section or quantity).",
+ "name": "x_bopfox_dcutoff",
+ "description": "Distance from cutoff where the cutoff function is applied.",
"type": {
- "type_kind": "Any"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "cached": true,
- "virtual": true
+ "shape": []
}
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Model",
+ "base_sections": [
+ "/packages/0/section_definitions/10"
],
- "sub_sections": [
+ "extends_base_section": true,
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "attributes",
- "description": "The attributes that can further qualify property values.",
- "sub_section": "/packages/19/section_definitions/1",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_bopfox_parameters",
+ "description": "",
+ "type": {
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "Attribute",
- "description": "Attributes can be used to qualify all properties (subsections and quantities) with simple scalar values.",
+ "name": "AtomParameters",
"base_sections": [
- "/packages/19/section_definitions/0"
- ],
- "constraints": [
- "is_primitive"
+ "/packages/0/section_definitions/3"
],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "type",
- "description": "The type of the attribute. Can be any primitive type, including\nnumpy types, Datetime and enums.",
+ "name": "x_bopfox_valenceorbitals",
+ "description": "",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._QuantityType"
- }
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "shape",
+ "name": "x_bopfox_stonerintegral",
+ "description": "",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Dimension"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": [
- "0..*"
- ],
- "default": []
+ 3
+ ]
}
]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "Property",
- "description": "A common base-class for section properties: subsections and quantities.",
- "base_sections": [
- "/packages/19/section_definitions/0"
- ]
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "packages",
+ "name": "atomisticparsers.gromacs.metainfo.gromacs",
+ "section_definitions": [
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "section_definitions",
- "name": "Section",
- "description": "Instances of the class :class:`Section` are created by writing Python classes that extend :class:`MSection` like this:\n\n.. code-block:: python\n\n class SectionName(BaseSection):\n ''' Section description '''\n m_def = Section(**section_attributes)\n\n quantity_name = Quantity(**quantity_attributes)\n sub_section_name = SubSection(**sub_section_attributes)\n\nWe call such classes *section classes*. They are not the *section definition*, but just\nrepresentation of it in Python syntax. The *section definition* (in instance of :class:`Section`)\nwill be created for each of these classes and stored in the ``m_def`` property. See\n:ref:`metainfo-reflection` for more details.\n\nMost of the attributes for a :class:`Section` instance will be set automatically from\nthe section class:",
- "base_sections": [
- "/packages/19/section_definitions/0"
- ],
- "constraints": [
- "resolved_base_sections",
- "unique_names"
- ],
+ "name": "x_gromacs_section_input_output_files",
+ "description": "Section to store input and output file names",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "base_sections",
+ "name": "x_gromacs_inout_file_topoltpr",
+ "description": "Gromacs input topology file.",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/19/section_definitions/3"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "0..*"
- ],
- "default": []
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "extending_sections",
+ "name": "x_gromacs_inout_file_trajtrr",
+ "description": "Gromacs input trajectory file.",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/19/section_definitions/3"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "0..*"
- ],
- "default": []
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "extends_base_section",
+ "name": "x_gromacs_inout_file_trajcompxtc",
+ "description": "Gromacs input compressed trajectory file.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "inheriting_sections",
+ "name": "x_gromacs_inout_file_statecpt",
+ "description": "Gromacs input coordinates and state file.",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/19/section_definitions/3"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "0..*"
- ],
- "default": [],
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "constraints",
+ "name": "x_gromacs_inout_file_confoutgro",
+ "description": "Gromacs output configuration file.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "0..*"
- ],
- "default": []
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "event_handlers",
- "description": "Event handler are functions that get called when the section data is changed.\nThere are two types of events: ``set`` and ``add_sub_section``. The handler type\nis determined by the handler (i.e. function) name: ``on_set`` and ``on_add_sub_section``.\nThe handler arguments correspond to :py:meth:`MSection.m_set` (section, quantity_def, value) and\n:py:meth:`MSection.m_add_sub_section` (section, sub_section_def, sub_section).\nHandler are called after the respective action was performed. This quantity is\nautomatically populated with handler from the section classes methods. If there\nis a method ``on_set`` or ``on_add_sub_section``, it will be added as handler.",
+ "name": "x_gromacs_inout_file_eneredr",
+ "description": "Gromacs output energies file.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Callable"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "0..*"
- ],
- "default": [],
- "virtual": true
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_gromacs_section_control_parameters",
+ "description": "Section to store the input and output control parameters",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "inherited_sections",
- "description": "A helper attribute that gives direct and indirect base sections and extending\nsections including this section. These are all sections that this sections\ngets its properties from.",
+ "name": "x_gromacs_inout_control_gromacs_version",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "all_base_sections",
- "description": "A helper attribute that gives direct and indirect base sections.",
+ "name": "x_gromacs_inout_control_precision",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": false,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "all_inheriting_sections",
- "description": null,
+ "name": "x_gromacs_inout_control_memory_model",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "all_properties",
- "description": "A helper attribute that gives all properties (subsection and quantity) definitions\nincluding inherited properties and properties from extending sections as a\ndictionary with names and definitions.",
+ "name": "x_gromacs_inout_control_mpi_library",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "all_quantities",
- "description": "A helper attribute that gives all quantity definition including inherited ones\nand ones from extending sections as a dictionary that maps names (strings)\nto :class:`Quantity`.",
+ "name": "x_gromacs_inout_control_openmp_support",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "all_sub_sections",
- "description": "A helper attribute that gives all subsection definition including inherited ones\nand ones from extending sections as a dictionary that maps names (strings)\nto :class:`SubSection`.",
+ "name": "x_gromacs_inout_control_gpu_support",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "all_sub_sections_by_section",
- "description": "A helper attribute that gives all subsection definition including inherited ones\nand ones from extending sections as a dictionary that maps section classes\n(i.e. Python class objects) to lists of :class:`SubSection`.",
+ "name": "x_gromacs_inout_control_opencl_support",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "all_aliases",
- "description": "A helper attribute that gives all aliases for all properties including\ninherited properties and properties form extending sections as a\ndictionary with aliases and the definitions.",
+ "name": "x_gromacs_inout_control_invsqrt_routine",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "all_inner_section_definitions",
- "description": "A helper attribute that gives all inner_section_definitions including\ntheir aliases by name.",
+ "name": "x_gromacs_inout_control_simd_instructions",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "has_variable_names",
- "description": null,
+ "name": "x_gromacs_inout_control_fft_library",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "path",
- "description": "Shortest path from a root section to this section. This is not the path\nin the metainfo schema (`m_path`) but an archive path in potential data.",
+ "name": "x_gromacs_inout_control_rdtscp_usage",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "quantities",
- "sub_section": "/packages/19/section_definitions/6",
- "repeats": true
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "sub_sections",
- "sub_section": "/packages/19/section_definitions/7",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_inout_control_cxx11_compilation",
+ "description": "Gromacs running environment and control parameters.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "inner_section_definitions",
- "aliases": [
- "inner_section_defs",
- "section_defs",
- "inner_sections",
- "sections"
- ],
- "sub_section": "/packages/19/section_definitions/3",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "Package",
- "description": "Packages organize metainfo definitions alongside Python modules Each Python module with metainfo Definition (explicitly or implicitly) has a member\n``m_package`` with an instance of this class. Definitions (categories, sections) in\nPython modules are automatically added to the module's :class:`Package`.\nPackages are not nested and rather have the fully qualified Python module name as\nname.\n\nThis allows to inspect all definitions in a Python module and automatically puts\nmodule name and docstring as :class:`Package` name and description.\n\nBesides the regular :class:`Definition` attributes, packages can have the following\nattributes:",
- "base_sections": [
- "/packages/19/section_definitions/0"
- ],
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "all_definitions",
- "description": "A helper attribute that provides all section and category definitions\nby name and aliases.",
+ "name": "x_gromacs_inout_control_tng_support",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "dependencies",
- "description": "All packages which have definitions that definitions from this package need. Being\n'needed' includes categories, base sections, and referenced definitions.",
+ "name": "x_gromacs_inout_control_tracing_support",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "section_definitions",
- "description": "All `section definitions` in this package as :class:`Section`\nobjects.",
- "aliases": [
- "section_defs",
- "sections"
- ],
- "sub_section": "/packages/19/section_definitions/3",
- "repeats": true
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "category_definitions",
- "description": "All `category definitions` in this package as :class:`Category`\nobjects.",
- "aliases": [
- "category_defs"
- ],
- "sub_section": "/packages/19/section_definitions/5",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "Category",
- "description": "Categories allow to organize metainfo definitions (not metainfo data like sections do) Each definition, including categories themselves, can belong to a set of categories.\nCategories therefore form a hierarchy of concepts that definitions can belong to, i.e.\nthey form a `is a` relationship.",
- "base_sections": [
- "/packages/19/section_definitions/0"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "Quantity",
- "description": "To define quantities, instantiate :class:`Quantity` as a class attribute values in a `section classes`. The name of a quantity is automatically taken from its `section class`\nattribute. You can provide all other attributes to the constructor with keyword arguments\n\nSee :ref:`metainfo-sections` to learn about `section classes`.\nIn Python terms, ``Quantity`` is a descriptor. Descriptors define how to get and\nset attributes in a Python object. This allows us to use sections like regular\nPython objects and quantity like regular Python attributes.\n\nEach quantity must define a basic data type and a shape. The values of a quantity must\nfulfil the given type. The default shape is a single value. Quantities can also have\nphysical units. Units are applied to all values.",
- "base_sections": [
- "/packages/19/section_definitions/2"
- ],
- "constraints": [
- "annotations_are_valid",
- "dimensions",
- "has_type",
- "higher_shapes_require_dtype"
- ],
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "type",
+ "name": "x_gromacs_inout_control_built_on",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._QuantityType"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "shape",
+ "name": "x_gromacs_inout_control_built_by",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Dimension"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "0..*"
- ],
- "default": []
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "unit",
+ "name": "x_gromacs_inout_control_build_osarch",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Unit"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "dimensionality",
+ "name": "x_gromacs_inout_control_build_cpu_vendor",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "default",
+ "name": "x_gromacs_inout_control_build_cpu_brand",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "default": null
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "derived",
- "description": "A Python callable that takes the containing section as input and outputs the\nvalue for this quantity. This quantity cannot be set directly, its value\nis only derived by the given callable. The callable is executed when this\nquantity is get. Derived quantities are always virtual.",
+ "name": "x_gromacs_inout_control_build_cpu_family",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Callable"
+ "type_kind": "python",
+ "type_data": "str"
},
- "default": null,
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "cached",
- "description": "A bool indicating that derived values should be cached unless the underlying\nsection has changed.",
+ "name": "x_gromacs_inout_control_build_cpu_features",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "virtual",
- "description": "A boolean that determines if this quantity is virtual. Virtual quantities can\nbe got/set like regular quantities, but their values are not (de-)serialized,\nhence never permanently stored.",
+ "name": "x_gromacs_inout_control_c_compiler",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "is_scalar",
+ "name": "x_gromacs_inout_control_c_compiler_flags",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "repeats",
+ "name": "x_gromacs_inout_control_cxx_compiler",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "use_full_storage",
+ "name": "x_gromacs_inout_control_cxx_compiler_flags",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "flexible_unit",
+ "name": "x_gromacs_inout_control_boost_version",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "SubSection",
- "description": "Like quantities, subsections are defined in a `section class` as attributes of this class. Unlike quantities, each subsection definition becomes a property of\nthe corresponding `section definition` (parent). A subsection definition references\nanother `section definition` as the subsection (child). As a consequence, parent\n`section instances` can contain child `section instances` as subsections.\n\nContrary to the old NOMAD metainfo, we distinguish between subsection the section\nand subsection the property. This allows to use on child `section definition` as\nsubsection of many parent `section definitions`.",
- "base_sections": [
- "/packages/19/section_definitions/2"
- ],
- "constraints": [
- "has_sub_section"
- ],
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "sub_section",
- "description": "A :class:`Section` or Python class object for a `section class`. This\nwill be the child `section definition`. The defining section the child\n`section definition`.",
- "aliases": [
- "section_definition",
- "section_def",
- "section"
- ],
+ "name": "x_gromacs_inout_control_integrator",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/19/section_definitions/3"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "repeats",
- "description": "A boolean that determines whether this subsection can appear multiple\ntimes in the parent section.",
+ "name": "x_gromacs_inout_control_tinit",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "Environment",
- "description": "Environments allow to manage many metainfo packages and quickly access all definitions. Environments provide a name-table for large-sets of metainfo definitions that span\nmultiple packages. It provides various functions to resolve metainfo definitions by\ntheir names, legacy names, and qualified names.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "all_definitions_by_name",
+ "name": "x_gromacs_inout_control_dt",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Any"
+ "type_kind": "python",
+ "type_data": "str"
},
- "cached": true,
- "virtual": true
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "packages",
- "description": "Packages in this environment.",
- "sub_section": "/packages/19/section_definitions/4",
- "repeats": true
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 20,
- "m_parent_sub_section": "packages",
- "name": "nomad.datamodel.data",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "ArchiveSection",
- "description": "Base class for sections in a NOMAD archive. Provides a framework for custom section normalization via the `normalize` function."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "EntryData",
- "description": "An empty base section definition. This can be used to add new top-level sections to an entry.",
- "base_sections": [
- "/packages/20/section_definitions/0"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "Author",
- "description": "A person that is author of data in NOMAD or references by NOMAD.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "viewers.name",
- "viewers.name.text",
- "viewers.name__suggestion"
- ]
- },
- "name": "name",
+ "name": "x_gromacs_inout_control_nsteps",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "first_name",
- "description": "The users first name (including all other given names)",
+ "name": "x_gromacs_inout_control_initstep",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Capitalized"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "last_name",
- "description": "The users last name",
+ "name": "x_gromacs_inout_control_simulationpart",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Capitalized"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "email",
+ "name": "x_gromacs_inout_control_commmode",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "affiliation",
- "description": "The name of the company and institutes the user identifies with",
+ "name": "x_gromacs_inout_control_nstcomm",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "affiliation_address",
- "description": "The address of the given affiliation",
+ "name": "x_gromacs_inout_control_bdfric",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "m_annotations": {
- "pydantic": [
- "PydanticModel"
- ]
- },
- "name": "User",
- "description": "A NOMAD user. Typically a NOMAD user has a NOMAD account. The user related data is managed by\nNOMAD keycloak user-management system. Users are used to denote authors,\nreviewers, and owners of datasets.",
- "base_sections": [
- "/packages/20/section_definitions/2"
- ],
- "quantities": [
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "viewers.user_id"
- ]
- },
- "name": "user_id",
- "description": "The unique, persistent keycloak UUID",
+ "name": "x_gromacs_inout_control_ldseed",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "username",
- "description": "The unique, persistent, user chosen username",
+ "name": "x_gromacs_inout_control_emtol",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "created",
- "description": "The time the account was created",
+ "name": "x_gromacs_inout_control_emstep",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "repo_user_id",
- "description": "Optional, legacy user id from the old NOMAD CoE repository.",
+ "name": "x_gromacs_inout_control_niter",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "is_admin",
- "description": "Bool that indicated, iff the user the use admin user",
+ "name": "x_gromacs_inout_control_fcstep",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "virtual": true
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "is_oasis_admin",
+ "name": "x_gromacs_inout_control_nstcgsteep",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
- "default": false
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 21,
- "m_parent_sub_section": "packages",
- "name": "nomad.datamodel.metainfo.common",
- "category_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 0,
- "m_parent_sub_section": "category_definitions",
- "name": "FastAccess",
- "description": "Used to mark archive objects that need to be stored in a fast 2nd-tier storage medium,\nbecause they are frequently accessed via archive API.\n\nIf applied to a sub_section, the section will be added to the fast storage. Currently\nthis only works for *root* sections that are sub_sections of `EntryArchive`.\n\nIf applied to a reference types quantity, the referenced section will also be added to\nthe fast storage, regardless if the referenced section has the category or not."
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 22,
- "m_parent_sub_section": "packages",
- "name": "nomad.datamodel.metainfo.workflow",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "Interface",
- "description": "Section containing results of an interface (stacking fault, gamma surface, etc.) workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 41,
"m_parent_sub_section": "quantities",
- "name": "energy_extrinsic_stacking_fault",
- "description": "Value of the relaxed extrinsic stacking fault energy per unit area.",
+ "name": "x_gromacs_inout_control_nbfgscorr",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule / meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 42,
"m_parent_sub_section": "quantities",
- "name": "energy_intrinsic_stacking_fault",
- "description": "Value of the relaxed intrinsic stacking fault energy per unit area.",
+ "name": "x_gromacs_inout_control_rtpi",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule / meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 43,
"m_parent_sub_section": "quantities",
- "name": "dimensionality",
- "description": "Dimensionality of the property, i.e. 1 for stacking fault energy and 2 for gamma\nsurface.",
+ "name": "x_gromacs_inout_control_nstxout",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 44,
"m_parent_sub_section": "quantities",
- "name": "shift_direction",
- "description": "shift direction of the two crystal parts to calculate the fault energy.",
+ "name": "x_gromacs_inout_control_nstvout",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "dimensionality"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 45,
"m_parent_sub_section": "quantities",
- "name": "n_displacements",
- "description": "Number of displacements in the shift to calculate the fault energy.",
+ "name": "x_gromacs_inout_control_nstfout",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 46,
"m_parent_sub_section": "quantities",
- "name": "displacement_fraction",
- "description": "Relative displacements of the two crystal parts along the direction indicated by\nshift_direction.",
+ "name": "x_gromacs_inout_control_nstlog",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "dimensionality",
- "n_displacements"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 47,
"m_parent_sub_section": "quantities",
- "name": "energy_fault_plane",
- "description": "Value of the relaxed excess energy per unit area for each displacement.",
+ "name": "x_gromacs_inout_control_nstcalcenergy",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_displacements"
- ],
- "unit": "joule / meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 48,
"m_parent_sub_section": "quantities",
- "name": "gamma_surface",
- "description": "Value of the gamma surface, i.e. the excess energy per unit area calculated for\neach displacement.",
+ "name": "x_gromacs_inout_control_nstenergy",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_displacements",
- "n_displacements"
- ],
- "unit": "joule / meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 49,
"m_parent_sub_section": "quantities",
- "name": "slip_fraction",
- "description": "Relative displacement between two crystal parts where the energy is maximum.",
+ "name": "x_gromacs_inout_control_nstxoutcompressed",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 50,
"m_parent_sub_section": "quantities",
- "name": "energy_unstable_stacking_fault",
- "description": "Value of the relaxed unstable stacking fault energy per unit area.",
+ "name": "x_gromacs_inout_control_compressedxprecision",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule / meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 51,
"m_parent_sub_section": "quantities",
- "name": "energy_unstable_twinning_fault",
- "description": "Value of the relaxed unstable twinning energy per unit area.",
+ "name": "x_gromacs_inout_control_cutoffscheme",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule / meter ** 2"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "Raman",
- "description": "Section containing results of a Raman workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 52,
"m_parent_sub_section": "quantities",
- "name": "n_modes",
- "description": "Number of evaluated vibrational modes.",
+ "name": "x_gromacs_inout_control_nstlist",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 53,
"m_parent_sub_section": "quantities",
- "name": "n_atoms",
- "description": "Number of atoms in the simulation cell.",
+ "name": "x_gromacs_inout_control_nstype",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 54,
"m_parent_sub_section": "quantities",
- "name": "frequencies",
- "description": "Calculated value of the Raman frequencies.",
+ "name": "x_gromacs_inout_control_pbc",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_modes"
- ],
- "unit": "1 / meter"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "MagneticOrdering",
- "description": "Section containing results of a magnetic ordering workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 55,
"m_parent_sub_section": "quantities",
- "name": "n_structures",
- "description": "Number of magnetic structures evaluated.",
+ "name": "x_gromacs_inout_control_periodicmolecules",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 56,
"m_parent_sub_section": "quantities",
- "name": "n_atoms",
- "description": "Number of atoms in the simulation cell.",
+ "name": "x_gromacs_inout_control_verletbuffertolerance",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 57,
"m_parent_sub_section": "quantities",
- "name": "labels",
- "description": "Labels corresponding to each magnetic structure.",
+ "name": "x_gromacs_inout_control_rlist",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "n_structures"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 58,
"m_parent_sub_section": "quantities",
- "name": "energies",
- "description": "Calculated value of the energies corresponding to each magnetic structure.",
+ "name": "x_gromacs_inout_control_rlistlong",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_structures"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 59,
"m_parent_sub_section": "quantities",
- "name": "magnetic_moments",
- "description": "Resulting atomic magnetic moments corresponding to each magnetic structure.",
+ "name": "x_gromacs_inout_control_nstcalclr",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_structures",
- "n_atoms"
- ],
- "unit": "bohr_magneton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 60,
"m_parent_sub_section": "quantities",
- "name": "magnetic_deformations",
- "description": "Average atomic displacements after relaxation with respect to the non-magnetic\ncase for each magnetic structure.",
+ "name": "x_gromacs_inout_control_coulombtype",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_structures"
- ],
- "unit": "meter"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "Adsorption",
- "description": "Section containing results of a surface adsorption workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 61,
"m_parent_sub_section": "quantities",
- "name": "n_sites",
- "description": "Number of sites for which the adsorption energy is evaluated.",
+ "name": "x_gromacs_inout_control_coulombmodifier",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 62,
"m_parent_sub_section": "quantities",
- "name": "slab_miller_index",
- "description": "Miller index of the slab.",
+ "name": "x_gromacs_inout_control_rcoulombswitch",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 63,
"m_parent_sub_section": "quantities",
- "name": "slab",
- "description": "Chemical formula of the slab.",
+ "name": "x_gromacs_inout_control_rcoulomb",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -166634,10 +166496,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 64,
"m_parent_sub_section": "quantities",
- "name": "adsorbate",
- "description": "Chemical formula of the adsorbate molecule.",
+ "name": "x_gromacs_inout_control_epsilonr",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -166646,140 +166508,106 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 65,
"m_parent_sub_section": "quantities",
- "name": "adsorption_sites",
- "description": "Coordinates of the adsorption sites corresponding to a minimum energy.",
+ "name": "x_gromacs_inout_control_epsilonrf",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_sites"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 66,
"m_parent_sub_section": "quantities",
- "name": "adsorption_energies",
- "description": "Calculated value of the adsorption energy corresponding to each site.",
+ "name": "x_gromacs_inout_control_vdwtype",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_sites"
- ],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "ConvexHull",
- "description": "Section containing results of a convex hull workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 67,
"m_parent_sub_section": "quantities",
- "name": "n_elements",
- "description": "Number of elements for which the thermal stability is evaluated. This represents\nthe dimensionality of the convex hull.",
+ "name": "x_gromacs_inout_control_vdwmodifier",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 68,
"m_parent_sub_section": "quantities",
- "name": "n_points",
- "description": "Number of points for which the energies are evaluated.",
+ "name": "x_gromacs_inout_control_rvdwswitch",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 69,
"m_parent_sub_section": "quantities",
- "name": "compositions",
- "description": "Normalized composition of the elements corresponding to each point for which the\nenergies are evaluated.",
+ "name": "x_gromacs_inout_control_rvdw",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_points",
- "n_elements"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 70,
"m_parent_sub_section": "quantities",
- "name": "references",
- "description": "Specifies the reference structure for each element.",
+ "name": "x_gromacs_inout_control_dispcorr",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "n_elements"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 71,
"m_parent_sub_section": "quantities",
- "name": "energy_of_formation",
- "description": "Values of the heat of formation corresponding to each point.",
+ "name": "x_gromacs_inout_control_tableextension",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_points"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 72,
"m_parent_sub_section": "quantities",
- "name": "energy_hulll",
- "description": "Values of the energy above the convex hull corresponding to each point.",
+ "name": "x_gromacs_inout_control_fourierspacing",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_points"
- ],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "NudgedElasticBand",
- "description": "Section containing results of a nudged-elastic band workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 73,
"m_parent_sub_section": "quantities",
- "name": "method",
- "description": "Specifies the method used in calculating the minumum energy path. Can be one of\nstandard, improved_tangeant, full_spring_force, spline_interpolation, string.",
+ "name": "x_gromacs_inout_control_fouriernx",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -166788,34 +166616,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 74,
"m_parent_sub_section": "quantities",
- "name": "climbing_image",
- "description": "Indicates if climbing image is used.",
+ "name": "x_gromacs_inout_control_fourierny",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 75,
"m_parent_sub_section": "quantities",
- "name": "solid_state",
- "description": "Indicates if solid state nudged-elastic band calculation is performed.",
+ "name": "x_gromacs_inout_control_fouriernz",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 76,
"m_parent_sub_section": "quantities",
- "name": "optimizer",
- "description": "Specifies the method used in energy minimization.",
+ "name": "x_gromacs_inout_control_pmeorder",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -166824,72 +166652,58 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 77,
"m_parent_sub_section": "quantities",
- "name": "n_images",
- "description": "Number of images used in the calculation.",
+ "name": "x_gromacs_inout_control_ewaldrtol",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 78,
"m_parent_sub_section": "quantities",
- "name": "spring_constants",
- "description": "Spring constants for each spring.",
+ "name": "x_gromacs_inout_control_ewaldrtollj",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_images"
- ],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 79,
"m_parent_sub_section": "quantities",
- "name": "energy_barrier",
- "description": "Maximum value of the calculated energy barrier.",
+ "name": "x_gromacs_inout_control_ljpmecombrule",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 80,
"m_parent_sub_section": "quantities",
- "name": "force_maximum",
- "description": "Maximum force along the minimum energy path.",
+ "name": "x_gromacs_inout_control_ewaldgeometry",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "newton"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "EOSFit",
- "description": "Section containing results of an equation of state fit.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 81,
"m_parent_sub_section": "quantities",
- "name": "function_name",
- "description": "Specifies the function used to perform the fitting of the volume-energy data. Value\ncan be one of birch_euler, birch_lagrange, birch_murnaghan, mie_gruneisen,\nmurnaghan, pack_evans_james, poirier_tarantola, tait, vinet.",
+ "name": "x_gromacs_inout_control_epsilonsurface",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -166898,296 +166712,214 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 82,
"m_parent_sub_section": "quantities",
- "name": "fitted_energies",
- "description": "Array of the fitted energies corresponding to each volume.",
+ "name": "x_gromacs_inout_control_implicitsolvent",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_points"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 83,
"m_parent_sub_section": "quantities",
- "name": "bulk_modulus",
- "description": "Calculated value of the bulk modulus by fitting the volume-energy data.",
+ "name": "x_gromacs_inout_control_gbalgorithm",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "pascal"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 84,
"m_parent_sub_section": "quantities",
- "name": "bulk_modulus_derivative",
- "description": "Calculated value of the pressure derivative of the bulk modulus.",
+ "name": "x_gromacs_inout_control_nstgbradii",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 85,
"m_parent_sub_section": "quantities",
- "name": "equilibrium_volume",
- "description": "Calculated value of the equilibrium volume by fitting the volume-energy data.",
+ "name": "x_gromacs_inout_control_rgbradii",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter ** 3"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 86,
"m_parent_sub_section": "quantities",
- "name": "equilibrium_energy",
- "description": "Calculated value of the equilibrium energy by fitting the volume-energy data.",
+ "name": "x_gromacs_inout_control_gbepsilonsolvent",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 87,
"m_parent_sub_section": "quantities",
- "name": "rms_error",
- "description": "Root-mean squared value of the error in the fitting.",
+ "name": "x_gromacs_inout_control_gbsaltconc",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "EquationOfState",
- "description": "Section containing results of an equation of state workflow.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 88,
"m_parent_sub_section": "quantities",
- "name": "n_points",
- "description": "Number of volume-energy pairs in data.",
+ "name": "x_gromacs_inout_control_gbobcalpha",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 89,
"m_parent_sub_section": "quantities",
- "name": "volumes",
- "description": "Array of volumes per atom for which the energies are evaluated.",
+ "name": "x_gromacs_inout_control_gbobcbeta",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_points"
- ],
- "unit": "meter ** 3"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 90,
"m_parent_sub_section": "quantities",
- "name": "energies",
- "description": "Array of energies corresponding to each volume.",
+ "name": "x_gromacs_inout_control_gbobcgamma",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_points"
- ],
- "unit": "joule"
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "eos_fit",
- "sub_section": "/packages/22/section_definitions/6",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "DebyeModel",
- "description": "Section containing results of an debye-model workflow.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 91,
"m_parent_sub_section": "quantities",
- "name": "n_temperatures",
- "description": "Number of temperature evaluations.",
+ "name": "x_gromacs_inout_control_gbdielectricoffset",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 92,
"m_parent_sub_section": "quantities",
- "name": "thermal_conductivity",
- "description": "Calculated value of the thermal conductity.",
+ "name": "x_gromacs_inout_control_saalgorithm",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_temperatures"
- ],
- "unit": "kelvin * watt / meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 93,
"m_parent_sub_section": "quantities",
- "name": "debye_temperature",
- "description": "Calculated value of the Debye temperature.",
+ "name": "x_gromacs_inout_control_sasurfacetension",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_temperatures"
- ],
- "unit": "kelvin"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 94,
"m_parent_sub_section": "quantities",
- "name": "gruneisen_parameter",
- "description": "Calculated value of the Gruneisen parameter.",
+ "name": "x_gromacs_inout_control_tcoupl",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_temperatures"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 95,
"m_parent_sub_section": "quantities",
- "name": "thermal_expansion",
- "description": "Calculated value of the thermal expansion coefficient.",
+ "name": "x_gromacs_inout_control_nsttcouple",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_temperatures"
- ],
- "unit": "1 / kelvin"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 96,
"m_parent_sub_section": "quantities",
- "name": "bulk_modulus_static",
- "description": "Calculated value of the static bulk modulus.",
+ "name": "x_gromacs_inout_control_nhchainlength",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_temperatures"
- ],
- "unit": "pascal"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 97,
"m_parent_sub_section": "quantities",
- "name": "bulk_modulus_isothermal",
- "description": "Calculated value of the static bulk modulus.",
+ "name": "x_gromacs_inout_control_printnosehooverchainvariables",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_temperatures"
- ],
- "unit": "pascal"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "GeometryOptimization",
- "description": "Section containing the results of a geometry_optimization workflow.",
- "extending_sections": [
- "/packages/26/section_definitions/3",
- "/packages/27/section_definitions/52",
- "/packages/29/section_definitions/24",
- "/packages/31/section_definitions/23",
- "/packages/43/section_definitions/61",
- "/packages/47/section_definitions/5",
- "/packages/14/section_definitions/11",
- "/packages/54/section_definitions/6",
- "/packages/55/section_definitions/4"
- ],
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 98,
"m_parent_sub_section": "quantities",
- "name": "type",
- "description": "The type of geometry optimization, which denotes what is being optimized.\n\nAllowed values are:\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"static\"` | no optimization |\n\n| `\"atomic\"` | the atomic coordinates alone are updated |\n\n| `\"cell_volume\"` | `\"atomic\"` + cell lattice paramters are updated isotropically |\n\n| `\"cell_shape\"` | `\"cell_volume\"` but without the isotropic constraint: all cell parameters are updated |",
+ "name": "x_gromacs_inout_control_pcoupl",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "static",
- "atomic",
- "cell_shape",
- "cell_volume"
- ]
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 99,
"m_parent_sub_section": "quantities",
- "name": "method",
- "description": "The method used for geometry optimization. Some known possible values are:\n`\"steepest_descent\"`, `\"conjugant_gradient\"`, `\"low_memory_broyden_fletcher_goldfarb_shanno\"`.",
+ "name": "x_gromacs_inout_control_pcoupltype",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -167196,188 +166928,198 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 100,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.geometry_optimization.convergence_tolerance_energy_difference"
- ]
- },
- "name": "convergence_tolerance_energy_difference",
- "description": "The input energy difference tolerance criterion.",
+ "name": "x_gromacs_inout_control_nstpcouple",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 101,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.geometry_optimization.convergence_tolerance_force_maximum"
- ]
+ "name": "x_gromacs_inout_control_taup",
+ "description": "Gromacs running environment and control parameters.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
},
- "name": "convergence_tolerance_force_maximum",
- "description": "The input maximum net force tolerance criterion.",
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 102,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_inout_control_compressibility",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": [
+ 3,
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 103,
"m_parent_sub_section": "quantities",
- "name": "convergence_tolerance_displacement_maximum",
- "description": "The input maximum displacement tolerance criterion.",
+ "name": "x_gromacs_inout_control_compressibility0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 104,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.geometry_optimization.final_energy_difference"
- ]
- },
- "name": "final_energy_difference",
- "description": "The difference in the energy_total between the last two steps during\noptimization.",
+ "name": "x_gromacs_inout_control_compressibility1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 105,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.geometry_optimization.final_force_maximum"
- ]
- },
- "name": "final_force_maximum",
- "description": "The maximum net force in the last optimization step.",
+ "name": "x_gromacs_inout_control_compressibility2",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 106,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.geometry_optimization.final_displacement_maximum"
- ]
+ "name": "x_gromacs_inout_control_refp",
+ "description": "Gromacs running environment and control parameters.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "name": "final_displacement_maximum",
- "description": "The maximum displacement in the last optimization step with respect to previous.",
+ "shape": [
+ 3,
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 107,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_inout_control_refp0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 108,
"m_parent_sub_section": "quantities",
- "name": "optimization_steps_maximum",
- "description": "Maximum number of optimization steps.",
+ "name": "x_gromacs_inout_control_refp1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 109,
"m_parent_sub_section": "quantities",
- "name": "optimization_steps",
- "description": "Number of saved optimization steps.",
+ "name": "x_gromacs_inout_control_refp2",
+ "description": "Gromacs running environment and control parameters.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 110,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_inout_control_refcoordscaling",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 111,
"m_parent_sub_section": "quantities",
- "name": "energies",
- "description": "List of energy_total values gathered from the single configuration\ncalculations that are a part of the optimization trajectory.",
+ "name": "x_gromacs_inout_control_posrescom",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "optimization_steps"
- ],
- "unit": "joule"
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 112,
"m_parent_sub_section": "quantities",
- "name": "steps",
- "description": "The step index corresponding to each saved configuration.",
+ "name": "x_gromacs_inout_control_posrescom0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 113,
"m_parent_sub_section": "quantities",
- "name": "is_converged_geometry",
- "description": "Indicates if the geometry convergence criteria were fulfilled.",
+ "name": "x_gromacs_inout_control_posrescom1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "Phonon",
- "description": "Section containing the results of a phonon workflow.",
- "extending_sections": [
- "/packages/64/section_definitions/3"
- ],
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 114,
"m_parent_sub_section": "quantities",
- "name": "force_calculator",
- "description": "Name of the program used to calculate the forces.",
+ "name": "x_gromacs_inout_control_posrescom2",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -167386,177 +167128,156 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 115,
"m_parent_sub_section": "quantities",
- "name": "mesh_density",
- "description": "Density of the k-mesh for sampling.",
+ "name": "x_gromacs_inout_control_posrescomb",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "1 / meter ** 3"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 116,
"m_parent_sub_section": "quantities",
- "name": "n_imaginary_frequencies",
- "description": "Number of modes with imaginary frequencies.",
+ "name": "x_gromacs_inout_control_posrescomb0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 117,
"m_parent_sub_section": "quantities",
- "name": "random_displacements",
- "description": "Identifies if displacements are made randomly.",
+ "name": "x_gromacs_inout_control_posrescomb1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 118,
"m_parent_sub_section": "quantities",
- "name": "with_non_analytic_correction",
- "description": "Identifies if non-analytical term corrections are applied to dynamical matrix.",
+ "name": "x_gromacs_inout_control_posrescomb2",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 119,
"m_parent_sub_section": "quantities",
- "name": "with_grueneisen_parameters",
- "description": "Identifies if Grueneisen parameters are calculated.",
+ "name": "x_gromacs_inout_control_qmmm",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 120,
"m_parent_sub_section": "quantities",
- "name": "n_bands",
- "description": "Number of phonon bands.",
+ "name": "x_gromacs_inout_control_qmconstraints",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 121,
"m_parent_sub_section": "quantities",
- "name": "n_qpoints",
- "description": "Number of q points for which phonon properties are evaluated.",
+ "name": "x_gromacs_inout_control_qmmmscheme",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 122,
"m_parent_sub_section": "quantities",
- "name": "qpoints",
- "description": "Value of the qpoints.",
+ "name": "x_gromacs_inout_control_mmchargescalefactor",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_qpoints",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 123,
"m_parent_sub_section": "quantities",
- "name": "group_velocity",
- "description": "Calculated value of the group velocity at each qpoint.",
+ "name": "x_gromacs_inout_control_ngqm",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_qpoints",
- "n_bands",
- 3
- ],
- "unit": "meter / second"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 124,
"m_parent_sub_section": "quantities",
- "name": "n_displacements",
- "description": "Number of independent displacements.",
+ "name": "x_gromacs_inout_control_constraintalgorithm",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 125,
"m_parent_sub_section": "quantities",
- "name": "n_atoms",
- "description": "Number of atoms in the simulation cell.",
+ "name": "x_gromacs_inout_control_continuation",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 126,
"m_parent_sub_section": "quantities",
- "name": "displacements",
- "description": "Value of the displacements applied to each atom in the simulation cell.",
+ "name": "x_gromacs_inout_control_shakesor",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_displacements",
- "n_atoms",
- 3
- ],
- "unit": "meter"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "StrainDiagrams",
- "description": "Section containing the information regarding the elastic strains.",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 127,
"m_parent_sub_section": "quantities",
- "name": "type",
- "description": "Kind of strain diagram. Possible values are: energy; cross-validation (cross-\nvalidation error); d2E (second derivative of the energy wrt the strain)",
+ "name": "x_gromacs_inout_control_shaketol",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -167565,113 +167286,96 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 128,
"m_parent_sub_section": "quantities",
- "name": "n_eta",
- "description": "Number of strain values used in the strain diagram",
+ "name": "x_gromacs_inout_control_lincsorder",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 129,
"m_parent_sub_section": "quantities",
- "name": "n_deformations",
- "description": "Number of deformations.",
+ "name": "x_gromacs_inout_control_lincsiter",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 130,
"m_parent_sub_section": "quantities",
- "name": "value",
- "description": "Values of the energy(units:J)/d2E(units:Pa)/cross-validation (depending on the\nvalue of strain_diagram_type)",
+ "name": "x_gromacs_inout_control_lincswarnangle",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_deformations",
- "n_eta"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 131,
"m_parent_sub_section": "quantities",
- "name": "eta",
- "description": "eta values used the strain diagrams",
+ "name": "x_gromacs_inout_control_nwall",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_deformations",
- "n_eta"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 132,
"m_parent_sub_section": "quantities",
- "name": "stress_voigt_component",
- "description": "Voigt component corresponding to the strain diagram",
+ "name": "x_gromacs_inout_control_walltype",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 133,
"m_parent_sub_section": "quantities",
- "name": "polynomial_fit_order",
- "description": "Order of the polynomial fit",
+ "name": "x_gromacs_inout_control_wallrlinpot",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "Elastic",
- "description": "Section containing the results of an elastic workflow.",
- "extending_sections": [
- "/packages/52/section_definitions/10",
- "/packages/64/section_definitions/2"
- ],
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 134,
"m_parent_sub_section": "quantities",
- "name": "energy_stress_calculator",
- "description": "Name of program used to calculate energy or stress.",
+ "name": "x_gromacs_inout_control_wallatomtype",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 135,
"m_parent_sub_section": "quantities",
- "name": "calculation_method",
- "description": "Method used to calculate elastic constants, can either be energy or stress.",
+ "name": "x_gromacs_inout_control_wallatomtype0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -167680,1166 +167384,891 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 136,
"m_parent_sub_section": "quantities",
- "name": "elastic_constants_order",
- "description": "Order of the calculated elastic constants.",
+ "name": "x_gromacs_inout_control_wallatomtype1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 137,
"m_parent_sub_section": "quantities",
- "name": "n_deformations",
- "description": "Number of deformed structures used to calculate the elastic constants. This is\ndetermined by the symmetry of the crystal.",
+ "name": "x_gromacs_inout_control_walldensity",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 138,
"m_parent_sub_section": "quantities",
- "name": "deformation_types",
- "description": "deformation types",
+ "name": "x_gromacs_inout_control_walldensity0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "str_"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_deformations",
- 6
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 139,
"m_parent_sub_section": "quantities",
- "name": "n_strains",
- "description": "number of equally spaced strains applied to each deformed structure, which are\ngenerated between the maximum negative strain and the maximum positive one.",
+ "name": "x_gromacs_inout_control_walldensity1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 140,
"m_parent_sub_section": "quantities",
- "name": "is_mechanically_stable",
- "description": "Indicates if structure is mechanically stable from the calculated values of the\nelastic constants.",
+ "name": "x_gromacs_inout_control_wallewaldzfac",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 141,
"m_parent_sub_section": "quantities",
- "name": "fitting_error_maximum",
- "description": "Maximum error in polynomial fit.",
+ "name": "x_gromacs_inout_control_pull",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 142,
"m_parent_sub_section": "quantities",
- "name": "strain_maximum",
- "description": "Maximum strain applied to crystal.",
+ "name": "x_gromacs_inout_control_rotation",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 143,
"m_parent_sub_section": "quantities",
- "name": "elastic_constants_notation_matrix_second_order",
- "description": "Symmetry of the second-order elastic constant matrix in Voigt notation",
+ "name": "x_gromacs_inout_control_interactivemd",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "str_"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 6,
- 6
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 144,
"m_parent_sub_section": "quantities",
- "name": "elastic_constants_matrix_second_order",
- "description": "2nd order elastic constant (stiffness) matrix in pascals",
+ "name": "x_gromacs_inout_control_disre",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 6,
- 6
- ],
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},
"shape": [
- "n_values"
- ],
- "unit": "joule / kelvin / kilogram",
- "cached": true,
- "virtual": true
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 182,
"m_parent_sub_section": "quantities",
- "name": "vibrational_free_energy_at_constant_volume",
- "description": "Holds the vibrational free energy per cell unit at constant volume.",
+ "name": "x_gromacs_inout_control_nfreeze",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_values"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 183,
"m_parent_sub_section": "quantities",
- "name": "vibrational_free_energy_at_constant_volume_specific",
- "description": "Stores the specific vibrational free energy at constant volume.",
+ "name": "x_gromacs_inout_control_energygrpflags",
+ "description": "Gromacs running environment and control parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "n_values"
- ],
- "unit": "joule / kilogram",
- "cached": true,
- "virtual": true
+ 3,
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 184,
"m_parent_sub_section": "quantities",
- "name": "vibrational_free_energy",
- "description": "Calculated value of the vibrational free energy, F_vib.",
+ "name": "x_gromacs_inout_control_energygrpflags0",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_values"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 185,
"m_parent_sub_section": "quantities",
- "name": "vibrational_internal_energy",
- "description": "Calculated value of the vibrational internal energy, U_vib.",
+ "name": "x_gromacs_inout_control_energygrpflags1",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "vibrational_entropy",
- "description": "Calculated value of the vibrational entropy, S.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "gibbs_free_energy",
- "description": "Calculated value of the Gibbs free energy, G.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "entropy",
- "description": "Calculated value of the entropy.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_values"
- ],
- "unit": "joule / kelvin"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 186,
"m_parent_sub_section": "quantities",
- "name": "internal_energy",
- "description": "Calculated value of the internal energy, U.",
+ "name": "x_gromacs_inout_control_energygrpflags2",
+ "description": "Gromacs running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_values"
- ],
- "unit": "joule"
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "stability",
- "sub_section": "/packages/22/section_definitions/14",
- "repeats": false
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "name": "ThermostatParameters",
- "description": "Section containing the parameters pertaining to the thermostat for a molecular dynamics run.",
+ "name": "x_gromacs_section_atom_to_atom_type_ref",
+ "description": "Section to store atom label to atom type definition list",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "thermostat_type",
- "description": "The name of the thermostat used for temperature control. If skipped or an empty string is used, it\nmeans no thermostat was applied.\n\nAllowed values are:\n\n| Thermostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"andersen\"` | H.C. Andersen, [J. Chem. Phys.\n**72**, 2384 (1980)](https://doi.org/10.1063/1.439486) |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"brownian\"` | Brownian Dynamics |\n\n| `\"langevin_goga\"` | N. Goga, A. J. Rzepiela, A. H. de Vries,\nS. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]\n(https://doi.org/10.1021/ct3000876) |\n\n| `\"langevin_schneider\"` | T. Schneider and E. Stoll,\n[Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"velocity_rescaling\"` | G. Bussi, D. Donadio, and M. Parrinello,\n[J. Chem. Phys. **126**, 014101 (2007)](https://doi.org/10.1063/1.2408420) |\n\n| `\"velocity_rescaling_langevin\"` | G. Bussi and M. Parrinello,\n[Phys. Rev. E **75**, 056707 (2007)](https://doi.org/10.1103/PhysRevE.75.056707) |",
- "type": {
- "type_kind": "Enum",
- "type_data": [
- "andersen",
- "berendsen",
- "brownian",
- "langevin_goga",
- "langevin_schneider",
- "nose_hoover",
- "velocity_rescaling",
- "velocity_rescaling_langevin"
- ]
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "reference_temperature",
- "description": "The target temperature for the simulation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "kelvin"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "coupling_constant",
- "description": "The time constant for temperature coupling. Need to describe what this means for the various\nthermostat options...",
+ "name": "x_gromacs_atom_to_atom_type_ref",
+ "description": "Reference to the atoms of each atom type.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int64"
},
- "shape": [],
- "unit": "second"
+ "shape": [
+ "number_of_atoms_per_type"
+ ]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "BarostatParameters",
- "description": "Section containing the parameters pertaining to the barostat for a molecular dynamics run.",
+ "name": "x_gromacs_section_single_configuration_calculation",
+ "description": "section for gathering values for MD steps"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "barostat_type",
- "description": "The name of the barostat used for temperature control. If skipped or an empty string is used, it\nmeans no barostat was applied.\n\nAllowed values are:\n\n| Barostat Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"\"` | No thermostat |\n\n| `\"berendsen\"` | H. J. C. Berendsen, J. P. M. Postma,\nW. F. van Gunsteren, A. DiNola, and J. R. Haak, [J. Chem. Phys.\n**81**, 3684 (1984)](https://doi.org/10.1063/1.448118) |\n\n| `\"martyna_tuckerman_tobias_klein\"` | G.J. Martyna, M.E. Tuckerman, D.J. Tobias, and M.L. Klein,\n[Mol. Phys. **87**, 1117 (1996)](https://doi.org/10.1080/00268979600100761);\nM.E. Tuckerman, J. Alejandre, R. L\u00f3pez-Rend\u00f3n, A.L. Jochim, and G.J. Martyna,\n[J. Phys. A. **59**, 5629 (2006)](https://doi.org/10.1088/0305-4470/39/19/S18)|\n\n| `\"nose_hoover\"` | S. Nos\u00e9, [Mol. Phys. **52**, 255 (1984)]\n(https://doi.org/10.1080/00268978400101201); W.G. Hoover, [Phys. Rev. A\n**31**, 1695 (1985) |\n\n| `\"parrinello_rahman\"` | M. Parrinello and A. Rahman,\n[J. Appl. Phys. **52**, 7182 (1981)](https://doi.org/10.1063/1.328693);\nS. Nos\u00e9 and M.L. Klein, [Mol. Phys. **50**, 1055 (1983) |\n\n| `\"stochastic_cell_rescaling\"` | M. Bernetti and G. Bussi,\n[J. Chem. Phys. **153**, 114107 (2020)](https://doi.org/10.1063/1.2408420) |",
+ "name": "x_gromacs_atom_positions_image_index",
+ "description": "PBC image flag index.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "berendsen",
- "martyna_tuckerman_tobias_klein",
- "nose_hoover",
- "parrinello_rahman",
- "stochastic_cell_rescaling"
- ]
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ],
+ "unit": "dimensionless"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "coupling_type",
- "description": "Describes the symmetry of pressure coupling. Specifics can be inferred from the `coupling constant`\n\n| Type | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `isotropic` | Identical coupling in all directions. |\n\n| `semi_isotropic` | Identical coupling in 2 directions. |\n\n| `anisotropic` | General case. |",
+ "name": "x_gromacs_atom_positions_scaled",
+ "description": "Position of the atoms in a scaled format [0, 1].",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "isotropic",
- "semi_isotropic",
- "anisotropic"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ],
+ "unit": "dimensionless"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "reference_pressure",
- "description": "The target pressure for the simulation, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal.",
+ "name": "x_gromacs_atom_positions_wrapped",
+ "description": "Position of the atoms wrapped back to the periodic box.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- 3,
+ "number_of_atoms",
3
],
- "unit": "pascal"
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "coupling_constant",
- "description": "The time constants for pressure coupling, stored in a 3x3 matrix, indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. 0 values along the off-diagonal\nindicate no-coupling between these directions.",
+ "name": "x_gromacs_lattice_lengths",
+ "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- 3,
3
- ],
- "unit": "second"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "compressibility",
- "description": "An estimate of the system's compressibility, used for box rescaling, stored in a 3x3 matrix indicating the values for individual directions\nalong the diagonal, and coupling between directions on the off-diagonal. If None, it may indicate that these values\nare incorporated into the coupling_constant, or simply that the software used uses a fixed value that is not available in\nthe input/output files.",
+ "name": "x_gromacs_lattice_angles",
+ "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- 3,
3
- ],
- "unit": "1 / pascal"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
- "m_parent_sub_section": "section_definitions",
- "name": "IntegrationParameters",
- "description": "Section containing the parameters for the molecular dynamics integrator.",
- "quantities": [
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "integrator_type",
- "description": "Name of the integrator.\n\nAllowed values are:\n\n| Integrator Name | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"langevin_goga\"` | N. Goga, A. J. Rzepiela, A. H. de Vries,\nS. J. Marrink, and H. J. C. Berendsen, [J. Chem. Theory Comput. **8**, 3637 (2012)]\n(https://doi.org/10.1021/ct3000876) |\n\n| `\"langevin_schneider\"` | T. Schneider and E. Stoll,\n[Phys. Rev. B **17**, 1302](https://doi.org/10.1103/PhysRevB.17.1302) |\n\n| `\"leap_frog\"` | R.W. Hockney, S.P. Goel, and J. Eastwood,\n[J. Comp. Phys. **14**, 148 (1974)](https://doi.org/10.1016/0021-9991(74)90010-2) |\n\n| `\"velocity_verlet\"` | W.C. Swope, H.C. Andersen, P.H. Berens, and K.R. Wilson,\n[J. Chem. Phys. **76**, 637 (1982)](https://doi.org/10.1063/1.442716) |\n\n| `\"rRESPA_multitimescale\"` | M. Tuckerman, B. J. Berne, and G. J. Martyna\n[J. Chem. Phys. **97**, 1990 (1992)](https://doi.org/10.1063/1.463137) |",
+ "name": "x_gromacs_dummy",
+ "description": "dummy",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "brownian",
- "conjugant_gradient",
- "langevin_goga",
- "langevin_schneider",
- "leap_frog",
- "rRESPA_multitimescale",
- "velocity_verlet"
- ]
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.thermodynamic.trajectory.methodology.molecular_dynamics.time_step"
- ]
- },
- "name": "integration_timestep",
- "description": "The timestep at which the numerical integration is performed.",
+ "name": "x_gromacs_mdin_finline",
+ "description": "finline in mdin",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "second"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "n_steps",
- "description": "Number of timesteps performed.",
+ "name": "x_gromacs_traj_timestep_store",
+ "description": "tmp",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "coordinate_save_frequency",
- "description": "The number of timesteps between saving the coordinates.",
+ "name": "x_gromacs_traj_number_of_atoms_store",
+ "description": "tmp",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "velocity_save_frequency",
- "description": "The number of timesteps between saving the velocities.",
+ "name": "x_gromacs_traj_box_bound_store",
+ "description": "tmp",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "force_save_frequency",
- "description": "The number of timesteps between saving the forces.",
+ "name": "x_gromacs_traj_box_bounds_store",
+ "description": "tmp",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "thermodynamics_save_frequency",
- "description": "The number of timesteps between saving the thermodynamic quantities.",
+ "name": "x_gromacs_traj_variables_store",
+ "description": "tmp",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "thermostat_parameters",
- "sub_section": "/packages/22/section_definitions/16",
- "repeats": false
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "barostat_parameters",
- "sub_section": "/packages/22/section_definitions/17",
- "repeats": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "MolecularDynamicsResults",
- "description": "Section containing the parameters for sampling via molecular dynamics using a force field model.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "radial_distribution_functions",
- "sub_section": "/packages/22/section_definitions/26",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "radius_of_gyration",
- "sub_section": "/packages/22/section_definitions/29",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "mean_squared_displacements",
- "sub_section": "/packages/22/section_definitions/34",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_traj_atoms_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamics",
- "description": "Section containing results of molecular dynamics workflow.",
- "extending_sections": [
- "/packages/27/section_definitions/51",
- "/packages/31/section_definitions/24",
- "/packages/40/section_definitions/10",
- "/packages/43/section_definitions/62",
- "/packages/51/section_definitions/5",
- "/packages/52/section_definitions/11",
- "/packages/53/section_definitions/1",
- "/packages/54/section_definitions/5",
- "/packages/55/section_definitions/5"
+ "base_sections": [
+ "/packages/54/section_definitions/20"
],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.thermodynamic.trajectory.methodology.molecular_dynamics.ensemble_type"
- ]
- },
- "name": "thermodynamic_ensemble",
- "description": "The type of thermodynamic ensemble that was simulated.\n\nAllowed values are:\n\n| Thermodynamic Ensemble | Description |\n\n| ---------------------- | ----------------------------------------- |\n\n| `\"NVE\"` | Constant number of particles, volume, and energy |\n\n| `\"NVT\"` | Constant number of particles, volume, and temperature |\n\n| `\"NPT\"` | Constant number of particles, pressure, and temperature |\n\n| `\"NPH\"` | Constant number of particles, pressure, and enthalpy |",
+ "name": "x_gromacs_barostat_target_pressure",
+ "description": "MD barostat target pressure.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "NVE",
- "NVT",
- "NPT",
- "NPH"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "finished_normally",
- "description": "Indicates if calculation terminated normally.",
+ "name": "x_gromacs_barostat_tau",
+ "description": "MD barostat relaxation time.",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "with_trajectory",
- "description": "Indicates if calculation includes trajectory data.",
+ "name": "x_gromacs_barostat_type",
+ "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
@@ -168847,151 +168276,132 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "with_thermodynamics",
- "description": "Indicates if calculation contains thermodynamic data.",
+ "name": "x_gromacs_integrator_dt",
+ "description": "MD integration time step.",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "integration_parameters",
- "sub_section": "/packages/22/section_definitions/18",
- "repeats": false
+ "shape": [],
+ "unit": "second"
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "results",
- "sub_section": "/packages/22/section_definitions/19",
- "repeats": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "m_parent_sub_section": "section_definitions",
- "name": "TrajectoryProperty",
- "description": "Generic section containing information about a calculation of any observable defined and stored at each individual frame of a trajectory.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "type",
- "description": "Describes if the observable is calculated at the molecular or atomic level.",
+ "name": "x_gromacs_integrator_type",
+ "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "molecular",
- "atomic"
- ]
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "error_type",
- "description": "Describes the type of error reported for this observable.",
+ "name": "x_gromacs_periodicity_type",
+ "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
- "m_parent_sub_section": "section_definitions",
- "name": "TrajectoryPropertyValues",
- "description": "Generic section containing information regarding the values of a trajectory property.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "label",
- "description": "Describes the atoms or molecule types involved in determining the property.",
+ "name": "x_gromacs_langevin_gamma",
+ "description": "Langevin thermostat damping factor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "second"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_number_of_steps_requested",
+ "description": "Number of requested MD integration time steps.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "n_frames",
- "description": "Number of frames for which the observable is stored.",
+ "name": "x_gromacs_thermostat_level",
+ "description": "MD thermostat level (see wiki: single, multiple, regional).",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "frames",
- "description": "Frames for which the observable is stored.",
+ "name": "x_gromacs_thermostat_target_temperature",
+ "description": "MD thermostat target temperature.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- "n_frames"
- ]
+ "shape": [],
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "times",
- "description": "Times for which the observable is stored.",
+ "name": "x_gromacs_thermostat_tau",
+ "description": "MD thermostat relaxation time.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "n_frames"
- ],
+ "shape": [],
"unit": "second"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_thermostat_type",
+ "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
+ "m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "EnsemblePropertyValues",
- "description": "Generic section containing information regarding the values of an ensemble property.",
+ "name": "AtomParameters",
+ "base_sections": [
+ "/packages/0/section_definitions/3"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.structural.radial_distribution_function.label",
- "results.properties.structural.radial_distribution_function.label__suggestion"
- ]
- },
- "name": "label",
- "description": "Describes the atoms or molecule types involved in determining the property.",
+ "name": "x_gromacs_atom_name",
+ "description": "Atom name of an atom in topology definition.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -169002,11 +168412,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "n_bins",
- "description": "Number of bins.",
+ "name": "x_gromacs_atom_type",
+ "description": "Atom type of an atom in topology definition.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
@@ -169014,11 +168424,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "frame_start",
- "description": "Trajectory frame number where the ensemble averaging starts.",
+ "name": "x_gromacs_atom_element",
+ "description": "Atom type of an atom in topology definition.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
@@ -169026,50 +168436,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "frame_end",
- "description": "Trajectory frame number where the ensemble averaging ends.",
+ "name": "x_gromacs_atom_type_element",
+ "description": "Element symbol of an atom type.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
- "m_parent_sub_section": "section_definitions",
- "name": "EnsembleProperty",
- "description": "Generic section containing information about a calculation of any static observable from a trajectory (i.e., from an ensemble average).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.structural.radial_distribution_function.type",
- "results.properties.structural.radial_distribution_function.type__suggestion"
- ]
- },
- "name": "type",
- "description": "Describes if the observable is calculated at the molecular or atomic level.",
+ "name": "x_gromacs_atom_type_radius",
+ "description": "van der Waals radius of an atom type.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "molecular",
- "atomic"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "n_smooth",
- "description": "Number of bins over which the running average was computed for\nthe observable `values'.",
+ "name": "number_of_atoms_per_type",
+ "description": "Number of atoms involved in this type.",
"type": {
"type_kind": "python",
"type_data": "int"
@@ -169078,10 +168470,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "error_type",
- "description": "Describes the type of error reported for this observable.",
+ "name": "x_gromacs_atom_resid",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_atom_resname",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -169090,224 +168494,170 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "n_variables",
- "description": "Number of variables along which the property is determined.",
+ "name": "x_gromacs_atom_molnum",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "variables_name",
- "description": "Name/description of the independent variables along which the observable is defined.",
+ "name": "x_gromacs_atom_moltype",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "n_variables"
- ]
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "RadialDistributionFunctionValues",
- "description": "Section containing information regarding the values of radial distribution functions (rdfs).",
+ "name": "Interaction",
"base_sections": [
- "/packages/22/section_definitions/23"
+ "/packages/0/section_definitions/9"
],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "bins",
- "description": "Distances along which the rdf was calculated.",
+ "name": "x_gromacs_interaction_atom_to_atom_type_ref",
+ "description": "Reference to the atom type of each interaction atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
"shape": [
- "n_bins"
- ],
- "unit": "meter"
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "value",
- "description": "Values of the property.",
+ "name": "x_gromacs_number_of_defined_pair_interactions",
+ "description": "Number of defined pair interactions (L-J pairs).",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "n_bins"
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
- "m_parent_sub_section": "section_definitions",
- "name": "RadialDistributionFunction",
- "description": "Section containing information about the calculation of radial distribution functions (rdfs).",
- "base_sections": [
- "/packages/22/section_definitions/24"
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "radial_distribution_function_values",
- "sub_section": "/packages/22/section_definitions/25",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 27,
- "m_parent_sub_section": "section_definitions",
- "name": "RadiusOfGyrationHistogram",
- "description": "Section containing the distribution of the Radius of Gyration over some trajectory.",
- "base_sections": [
- "/packages/22/section_definitions/23"
- ],
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "bins",
- "description": "Values of the radius of gyration.",
+ "name": "x_gromacs_pair_interaction_atom_type_ref",
+ "description": "Reference to the atom type for pair interactions.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
"shape": [
- "n_bins"
- ],
- "unit": "meter"
+ "x_gromacs_number_of_defined_pair_interactions",
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "value",
- "description": "Histogram counts.",
+ "name": "x_gromacs_pair_interaction_parameters",
+ "description": "Pair interactions parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "n_bins"
+ "x_gromacs_number_of_defined_pair_interactions",
+ 2
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 28,
- "m_parent_sub_section": "section_definitions",
- "name": "RadiusOfGyrationValues",
- "description": "Section containing information regarding the values of radius of gyration (Rg).",
- "base_sections": [
- "/packages/22/section_definitions/22"
- ],
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "molecule_ref",
- "description": "References to the atoms_group section containing the molecule for which Rg was calculated.",
+ "name": "x_gromacs_molecule_interaction_atom_to_atom_type_ref",
+ "description": "Reference to the atom type of each molecule interaction atoms.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/1/section_definitions/0"
+ "type_data": "/packages/0/section_definitions/3"
},
"shape": [
- 1
+ "number_of_atoms_per_interaction"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "value",
- "description": "Values of the property.",
+ "name": "x_gromacs_number_of_defined_molecule_pair_interactions",
+ "description": "Number of defined pair interactions within a molecule (L-J pairs).",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_pair_molecule_interaction_parameters",
+ "description": "Molecule pair interactions parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "n_frames"
- ],
- "unit": "meter"
- }
- ],
- "sub_sections": [
+ "number_of_defined_molecule_pair_interactions",
+ 2
+ ]
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "radius_of_gyration_histogram",
- "sub_section": "/packages/22/section_definitions/27",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_pair_molecule_interaction_to_atom_type_ref",
+ "description": "Reference to the atom type for pair interactions within a molecule.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
+ },
+ "shape": [
+ "x_gromacs_number_of_defined_pair_interactions",
+ "number_of_atoms_per_interaction"
+ ]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 29,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "RadiusOfGyration",
- "description": "Section containing information about the calculation of radius of gyration (Rg).",
+ "name": "Run",
"base_sections": [
- "/packages/22/section_definitions/21"
+ "/packages/3/section_definitions/3"
],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "radius_of_gyration_values",
- "sub_section": "/packages/22/section_definitions/28",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 30,
- "m_parent_sub_section": "section_definitions",
- "name": "CorrelationFunctionValues",
- "description": "Generic section containing information regarding the values of a correlation function.",
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.dynamical.mean_squared_displacement.label",
- "results.properties.dynamical.mean_squared_displacement.label__suggestion"
- ]
- },
- "name": "label",
- "description": "Describes the atoms or molecule types involved in determining the property.",
+ "name": "x_gromacs_program_version_date",
+ "description": "Program version date.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -169318,104 +168668,104 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "n_times",
- "description": "Number of times windows for the calculation of the correlation function.",
+ "name": "x_gromacs_parallel_task_nr",
+ "description": "Program task no.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_number_of_tasks",
+ "description": "Number of tasks in parallel program (MPI).",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_program_module_version",
+ "description": "Gromacs program module (gmx) version.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 31,
- "m_parent_sub_section": "section_definitions",
- "name": "CorrelationFunction",
- "description": "Generic section containing information about a calculation of any time correlation function from a trajectory.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.properties.dynamical.mean_squared_displacement.type",
- "results.properties.dynamical.mean_squared_displacement.type__suggestion"
- ]
+ "name": "x_gromacs_program_license",
+ "description": "Gromacs program license.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
},
- "name": "type",
- "description": "Describes if the correlation function is calculated at the molecular or atomic level.",
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_xlo_xhi",
+ "description": "test",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "molecular",
- "atomic"
- ]
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "direction",
- "description": "Describes the direction in which the correlation function was calculated.",
+ "name": "x_gromacs_data_file_store",
+ "description": "Filename of data file",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "x",
- "y",
- "z",
- "xy",
- "yz",
- "xz",
- "xyz"
- ]
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "error_type",
- "description": "Describes the type of error reported for this correlation function.",
+ "name": "x_gromacs_program_working_path",
+ "description": "tmp",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 32,
- "m_parent_sub_section": "section_definitions",
- "name": "DiffusionConstantValues",
- "description": "Section containing information regarding the diffusion constants.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "value",
- "description": "Values of the diffusion constants.",
+ "name": "x_gromacs_program_execution_host",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter ** 2 / second"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "error_type",
- "description": "Describes the type of error reported for this observable.",
+ "name": "x_gromacs_program_execution_path",
+ "description": "tmp",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -169424,172 +168774,375 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "errors",
- "description": "Error associated with the determination of the diffusion constant.",
+ "name": "x_gromacs_program_module",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "*"
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 33,
- "m_parent_sub_section": "section_definitions",
- "name": "MeanSquaredDisplacementValues",
- "description": "Section containing information regarding the values of a mean squared displacements (msds).",
- "base_sections": [
- "/packages/22/section_definitions/30"
- ],
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "times",
- "description": "Time windows used for the calculation of the msds.",
+ "name": "x_gromacs_program_execution_date",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_times"
- ],
- "unit": "second"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "value",
- "description": "Msd values.",
+ "name": "x_gromacs_program_execution_time",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_times"
- ],
- "unit": "meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "errors",
- "description": "Error associated with the determination of the msds.",
+ "name": "x_gromacs_mdin_header",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "*"
- ]
- }
- ],
- "sub_sections": [
+ "shape": []
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "diffusion_constant",
- "sub_section": "/packages/22/section_definitions/32",
- "repeats": false
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_mdin_wt",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 34,
- "m_parent_sub_section": "section_definitions",
- "name": "MeanSquaredDisplacement",
- "description": "Section containing information about a calculation of any mean squared displacements (msds).",
- "base_sections": [
- "/packages/22/section_definitions/31"
],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "mean_squared_displacement_values",
- "sub_section": "/packages/22/section_definitions/33",
- "repeats": true
+ "name": "x_gromacs_section_input_output_files",
+ "sub_section": "/packages/20/section_definitions/0",
+ "repeats": false
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_gromacs_section_control_parameters",
+ "sub_section": "/packages/20/section_definitions/1",
+ "repeats": false
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 35,
+ "m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "GW",
- "description": "Section containing results of a GW workflow",
+ "name": "Constraint",
+ "base_sections": [
+ "/packages/1/section_definitions/5"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "dos_dft",
- "description": "DFT density of states",
+ "name": "x_gromacs_input_units_store",
+ "description": "It determines the units of all quantities specified in the input script and data\nfile, as well as quantities output to the screen, log file, and dump files.",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/17"
- }
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "dos_gw",
- "description": "GW density of states",
+ "name": "x_gromacs_data_bond_types_store",
+ "description": "store temporarly",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/17"
- }
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "band_structure_dft",
- "description": "DFT density of states",
+ "name": "x_gromacs_data_bond_count_store",
+ "description": "store temporarly",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/14"
- }
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "band_structure_gw",
- "description": "DFT density of states",
+ "name": "x_gromacs_data_angle_count_store",
+ "description": "store temporarly",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/14"
- }
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_atom_types_store",
+ "description": "store temporarly",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_dihedral_count_store",
+ "description": "store temporarly",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_angles_store",
+ "description": "store temporarly",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_angle_list_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_bond_list_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_dihedral_list_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_dihedral_coeff_list_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_masses_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gromacs_data_topo_list_store",
+ "description": "tmp",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_gromacs_section_atom_to_atom_type_ref",
+ "sub_section": "/packages/20/section_definitions/2",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 36,
+ "m_parent_index": 10,
"m_parent_sub_section": "section_definitions",
- "name": "SinglePoint",
- "description": "Section containing results of a single point workflow.",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_gromacs_section_single_configuration_calculation",
+ "sub_section": "/packages/20/section_definitions/3",
+ "repeats": true
+ }
+ ]
+ }
+ ],
+ "category_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdin_input_output_files",
+ "description": "Parameters of mdin belonging to x_gromacs_section_control_parameters."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdin_control_parameters",
+ "description": "Parameters of mdin belonging to x_gromacs_section_control_parameters."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdin_method",
+ "description": "Parameters of mdin belonging to section method."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdout_single_configuration_calculation",
+ "description": "Parameters of mdout belonging to section_single_configuration_calculation."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdout_method",
+ "description": "Parameters of mdin belonging to section method."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdout_run",
+ "description": "Parameters of mdin belonging to settings run."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_gromacs_mdin_run",
+ "description": "Parameters of mdin belonging to settings run."
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "packages",
+ "name": "atomisticparsers.gulp.metainfo.gulp",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_gulp_section_main_keyword",
+ "description": "Section for GULP calculation mode input variable",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "method",
- "description": "Calculation method used.",
+ "name": "x_gulp_main_keyword",
+ "description": "GULP calculation mode input variable",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_gulp_section_forcefield",
+ "description": "Section for GULP force field specification",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_forcefield_species_1",
+ "description": "GULP force field species 1",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -169600,11 +169153,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "n_scf_steps",
- "description": "Number of self-consistent steps in the calculation",
+ "name": "x_gulp_forcefield_species_2",
+ "description": "GULP force field species 2",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
@@ -169612,24 +169165,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "final_scf_energy_difference",
- "description": "The difference in the energy between the last two scf steps.",
+ "name": "x_gulp_forcefield_species_3",
+ "description": "GULP force field species 3",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "is_converged",
- "description": "Indicates if the convergence criteria were fullfilled",
+ "name": "x_gulp_forcefield_species_4",
+ "description": "GULP force field species 4",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
@@ -169637,11 +169189,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "with_density_of_states",
- "description": "Indicates if the calculation contains density of states data",
+ "name": "x_gulp_forcefield_speciestype_1",
+ "description": "GULP force field speciestype 1",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
@@ -169649,11 +169201,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "with_bandstructure",
- "description": "Indicates if the calculation contains bandstructure data",
+ "name": "x_gulp_forcefield_speciestype_2",
+ "description": "GULP force field speciestype 2",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
@@ -169661,11 +169213,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "with_eigenvalues",
- "description": "Indicates if the calculation contains eigenvalue data",
+ "name": "x_gulp_forcefield_speciestype_3",
+ "description": "GULP force field speciestype 3",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
@@ -169673,11 +169225,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "with_volumetric_data",
- "description": "Indicates if the calculation contains volumetric data",
+ "name": "x_gulp_forcefield_speciestype_4",
+ "description": "GULP force field speciestype 4",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
@@ -169685,1274 +169237,956 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "with_excited_states",
- "description": "Indicates if the calculation contains excited states data",
+ "name": "x_gulp_forcefield_potential_name",
+ "description": "GULP force field potential name",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 37,
- "m_parent_sub_section": "section_definitions",
- "name": "Task",
- "description": "Section defining a specific task in the workflow chain. It has an input and an output, both can either be a workflow or a calculation and their relation is noted in the\ndescription.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "input_workflow",
- "description": "Reference to the input workflow.",
+ "name": "x_gulp_forcefield_parameter_a",
+ "description": "GULP force field parameter A",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/22/section_definitions/38"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "output_workflow",
- "description": "Reference to the output workflow.",
+ "name": "x_gulp_forcefield_parameter_b",
+ "description": "GULP force field parameter B",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/22/section_definitions/38"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "input_calculation",
- "description": "Reference to the input calculation.",
+ "name": "x_gulp_forcefield_parameter_c",
+ "description": "GULP force field parameter C",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/34"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "output_calculation",
- "description": "Reference to the output calculation.",
+ "name": "x_gulp_forcefield_parameter_d",
+ "description": "GULP force field parameter D",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/34"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "description",
- "description": "Descibes the relationship between the input and output workflows. For example, if\na single_point workflow uses the relaxed structure from a geometry_optimization as\nan input, the description may be \"relaxed structure from geometry_optimization\nused to calucalate single_point properties\"",
+ "name": "x_gulp_forcefield_cutoff_min",
+ "description": "GULP force field cutoff min (can also be a string like 3Bond for some reason)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 38,
- "m_parent_sub_section": "section_definitions",
- "name": "Workflow",
- "description": "Section containing the results of a workflow.",
- "extending_sections": [
- "/packages/29/section_definitions/25",
- "/packages/64/section_definitions/4"
- ],
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.method.workflow_name",
- "results.method.workflow_name__suggestion"
- ]
- },
- "name": "type",
- "description": "The workflow type.",
+ "name": "x_gulp_forcefield_cutoff_max",
+ "description": "GULP force field cutoff max",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "GW",
- "single_point",
- "geometry_optimization",
- "phonon",
- "elastic",
- "molecular_dynamics",
- "debye_model",
- "equation_of_state",
- "nudged_elastic_band",
- "convex_hull",
- "adsorption",
- "magnetic_ordering",
- "raman",
- "interface",
- "thermodynamics"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "initial_structure",
- "description": "Starting structure for geometry optimization.",
+ "name": "x_gulp_forcefield_threebody_1",
+ "description": "GULP 3-body force field parameter 1",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/1/section_definitions/1"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "calculator",
- "description": "Energy and force calculator.",
+ "name": "x_gulp_forcefield_threebody_2",
+ "description": "GULP 3-body force field parameter 2",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "calculation_result_ref",
- "description": "Reference to calculation result. In the case of geometry_optimization and\nmolecular dynamics, this corresponds to the final step in the simulation. For the\nrest of the workflow types, it refers to the original system.",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
+ "name": "x_gulp_forcefield_threebody_3",
+ "description": "GULP 3-body force field parameter 3",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/34"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "n_calculations",
- "description": "Number of calculations in workflow",
+ "name": "x_gulp_forcefield_threebody_theta",
+ "description": "GULP 3-body force field parameter theta",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "calculations_ref",
- "description": "List of references to each section single_configuration_calculation in the\nsimulation.",
+ "name": "x_gulp_forcefield_fourbody_force_constant",
+ "description": "GULP 4-body force field parameter force constant",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/2/section_definitions/34"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "n_calculations"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "run_ref",
- "description": "Links the section workflow to the section run that contains the calculations.",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
+ "name": "x_gulp_forcefield_fourbody_sign",
+ "description": "GULP 4-body force field parameter sign",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/3/section_definitions/3"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "n_references",
- "description": "Number of references to the current section workflow.",
+ "name": "x_gulp_forcefield_fourbody_phase",
+ "description": "GULP 4-body force field parameter phase",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "workflows_ref",
- "description": "Links the the current section to other workflow sections. Such a link is necessary\nfor example between an Debye model that uses a the poisson ratio calculated\nfrom an elastic workflow.",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
+ "name": "x_gulp_forcefield_fourbody_phi0",
+ "description": "GULP 4-body force field parameter phi0",
"type": {
- "type_kind": "reference",
- "type_data": "/packages/22/section_definitions/38"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "n_references"
- ]
+ "shape": []
}
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
],
- "sub_sections": [
+ "extends_base_section": true,
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "task",
- "sub_section": "/packages/22/section_definitions/37",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_patterson_group",
+ "description": "Patterson group",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "single_point",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
- "sub_section": "/packages/22/section_definitions/36",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_space_group",
+ "description": "Space group",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "gw",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
- "sub_section": "/packages/22/section_definitions/35",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_formula",
+ "description": "GULP chemical formula",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "geometry_optimization",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
- "sub_section": "/packages/22/section_definitions/9",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_cell_alpha",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "phonon",
- "categories": [
- "/packages/21/category_definitions/0"
- ],
- "sub_section": "/packages/22/section_definitions/10",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_cell_beta",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "elastic",
- "sub_section": "/packages/22/section_definitions/12",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_cell_gamma",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "molecular_dynamics",
- "sub_section": "/packages/22/section_definitions/20",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_cell_a",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "debye_model",
- "sub_section": "/packages/22/section_definitions/8",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_cell_b",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "equation_of_state",
- "sub_section": "/packages/22/section_definitions/7",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_cell_c",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "nudged_elastic_band",
- "sub_section": "/packages/22/section_definitions/5",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_prim_cell_alpha",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "convex_hull",
- "sub_section": "/packages/22/section_definitions/4",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_prim_cell_beta",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "adsorption",
- "sub_section": "/packages/22/section_definitions/3",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_prim_cell_gamma",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "magnetic_ordering",
- "sub_section": "/packages/22/section_definitions/2",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_prim_cell_a",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "raman",
- "sub_section": "/packages/22/section_definitions/1",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_prim_cell_b",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "interface",
- "sub_section": "/packages/22/section_definitions/0",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_prim_cell_c",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "thermodynamics",
- "sub_section": "/packages/22/section_definitions/15",
- "repeats": false
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_pbc",
+ "description": "grrr",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 23,
- "m_parent_sub_section": "packages",
- "name": "nomad.datamodel.optimade",
- "section_definitions": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "Species",
- "description": "Used to describe the species of the sites of this structure. Species can be pure chemical elements, or virtual-crystal atoms representing a statistical occupation of a\ngiven site by multiple chemical elements.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.13"
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- "Optimade"
- ]
- },
- "name": "name",
- "description": "The name of the species; the name value MUST be unique in the species list.",
+ "name": "x_gulp_title",
+ "description": "Title of GULP calculation",
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- "Optimade"
- ]
- },
- "name": "chemical_symbols",
- "description": "A list of strings of all chemical elements composing this species.\n\nIt MUST be one of the following:\n\n- a valid chemical-element name, or\n- the special value \"X\" to represent a non-chemical element, or\n- the special value \"vacancy\" to represent that this site has a non-zero probability\n\nof having a vacancy (the respective probability is indicated in the concentration\nlist, see below).\n\nIf any one entry in the species list has a chemical_symbols list that is longer than 1\nelement, the correct flag MUST be set in the list structure_features (see\nstructure_features)",
+ "name": "x_gulp_n_cpu",
+ "description": "",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "X",
- "H",
- "He",
- "Li",
- "Be",
- "B",
- "C",
- "N",
- "O",
- "F",
- "Ne",
- "Na",
- "Mg",
- "Al",
- "Si",
- "P",
- "S",
- "Cl",
- "Ar",
- "K",
- "Ca",
- "Sc",
- "Ti",
- "V",
- "Cr",
- "Mn",
- "Fe",
- "Co",
- "Ni",
- "Cu",
- "Zn",
- "Ga",
- "Ge",
- "As",
- "Se",
- "Br",
- "Kr",
- "Rb",
- "Sr",
- "Y",
- "Zr",
- "Nb",
- "Mo",
- "Tc",
- "Ru",
- "Rh",
- "Pd",
- "Ag",
- "Cd",
- "In",
- "Sn",
- "Sb",
- "Te",
- "I",
- "Xe",
- "Cs",
- "Ba",
- "La",
- "Ce",
- "Pr",
- "Nd",
- "Pm",
- "Sm",
- "Eu",
- "Gd",
- "Tb",
- "Dy",
- "Ho",
- "Er",
- "Tm",
- "Yb",
- "Lu",
- "Hf",
- "Ta",
- "W",
- "Re",
- "Os",
- "Ir",
- "Pt",
- "Au",
- "Hg",
- "Tl",
- "Pb",
- "Bi",
- "Po",
- "At",
- "Rn",
- "Fr",
- "Ra",
- "Ac",
- "Th",
- "Pa",
- "U",
- "Np",
- "Pu",
- "Am",
- "Cm",
- "Bk",
- "Cf",
- "Es",
- "Fm",
- "Md",
- "No",
- "Lr",
- "Rf",
- "Db",
- "Sg",
- "Bh",
- "Hs",
- "Mt",
- "Ds",
- "Rg",
- "Cn",
- "Nh",
- "Fl",
- "Mc",
- "Lv",
- "Ts",
- "Og",
- "x",
- "vacancy"
- ]
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": [
- "1..*"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- "Optimade"
- ]
- },
- "name": "concentration",
- "description": "A list of floats, with same length as chemical_symbols. The numbers represent the\nrelative concentration of the corresponding chemical symbol in this species. The\nnumbers SHOULD sum to one. Cases in which the numbers do not sum to one typically fall\nonly in the following two categories:\n\n- Numerical errors when representing float numbers in fixed precision, e.g. for two\nchemical symbols with concentrations 1/3 and 2/3, the concentration might look\nsomething like [0.33333333333, 0.66666666666]. If the client is aware that the sum\nis not one because of numerical precision, it can renormalize the values so that the\nsum is exactly one.\n- Experimental errors in the data present in the database. In this case, it is the\nresponsibility of the client to decide how to process the data.\n\nNote that concentrations are uncorrelated between different sites (even of the same\nspecies).",
+ "name": "x_gulp_host_name",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "float"
+ "type_data": "str"
},
- "shape": [
- "1..*"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- {
- "entry": "optional",
- "sortable": false,
- "type": "float"
- }
- ]
- },
- "name": "mass",
+ "name": "x_gulp_total_n_configurations_input",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "float"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "unit": "unified_atomic_mass_unit"
- },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- {
- "entry": "optional",
- "sortable": false,
- "type": "string"
- }
- ]
- },
- "name": "original_name",
- "description": "Can be any valid Unicode string, and SHOULD contain (if specified) the name of the\nspecies that is used internally in the source database.\n\nNote: With regards to \"source database\", we refer to the immediate source being\nqueried via the OPTiMaDe API implementation. The main use of this field is for source\ndatabases that use species names, containing characters that are not allowed (see\ndescription of the species_at_sites list).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_gulp_section_main_keyword",
+ "sub_section": "/packages/21/section_definitions/0",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "OptimadeEntry",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2"
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
],
- "more": {
- "label": "Optimade"
- },
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.elements"
- ],
- "optimade": [
- "Optimade"
- ]
+ "name": "x_gulp_number_of_species",
+ "description": "Number of species in GULP",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
},
- "name": "elements",
- "description": "Names of the different elements present in the structure.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.1"
- ],
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_species_charge",
+ "description": "Number of species in GULP",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "X",
- "H",
- "He",
- "Li",
- "Be",
- "B",
- "C",
- "N",
- "O",
- "F",
- "Ne",
- "Na",
- "Mg",
- "Al",
- "Si",
- "P",
- "S",
- "Cl",
- "Ar",
- "K",
- "Ca",
- "Sc",
- "Ti",
- "V",
- "Cr",
- "Mn",
- "Fe",
- "Co",
- "Ni",
- "Cu",
- "Zn",
- "Ga",
- "Ge",
- "As",
- "Se",
- "Br",
- "Kr",
- "Rb",
- "Sr",
- "Y",
- "Zr",
- "Nb",
- "Mo",
- "Tc",
- "Ru",
- "Rh",
- "Pd",
- "Ag",
- "Cd",
- "In",
- "Sn",
- "Sb",
- "Te",
- "I",
- "Xe",
- "Cs",
- "Ba",
- "La",
- "Ce",
- "Pr",
- "Nd",
- "Pm",
- "Sm",
- "Eu",
- "Gd",
- "Tb",
- "Dy",
- "Ho",
- "Er",
- "Tm",
- "Yb",
- "Lu",
- "Hf",
- "Ta",
- "W",
- "Re",
- "Os",
- "Ir",
- "Pt",
- "Au",
- "Hg",
- "Tl",
- "Pb",
- "Bi",
- "Po",
- "At",
- "Rn",
- "Fr",
- "Ra",
- "Ac",
- "Th",
- "Pa",
- "U",
- "Np",
- "Pu",
- "Am",
- "Cm",
- "Bk",
- "Cf",
- "Es",
- "Fm",
- "Md",
- "No",
- "Lr",
- "Rf",
- "Db",
- "Sg",
- "Bh",
- "Hs",
- "Mt",
- "Ds",
- "Rg",
- "Cn",
- "Nh",
- "Fl",
- "Mc",
- "Lv",
- "Ts",
- "Og"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": [
- "1..*"
+ "x_gulp_number_of_species"
]
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_gulp_section_forcefield",
+ "sub_section": "/packages/21/section_definitions/1",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "AtomParameters",
+ "base_sections": [
+ "/packages/0/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_type",
+ "description": "",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.nelements"
- ],
- "optimade": [
- "Optimade"
- ]
- },
- "name": "nelements",
- "description": "Number of different elements in the structure as an integer.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.2"
- ],
+ "name": "x_gulp_covalent_radius",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "default": 0
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.elements_ratios"
- ],
- "optimade": [
- "Optimade"
- ]
- },
- "name": "elements_ratios",
- "description": "Relative proportions of different elements in the structure.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.3"
- ],
+ "name": "x_gulp_ionic_radius",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "float"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "nelements"
- ]
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.chemical_formula_descriptive"
- ],
- "optimade": [
- "Optimade"
- ]
+ "name": "x_gulp_vdw_radius",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "name": "chemical_formula_descriptive",
- "description": "The chemical formula for a structure as a string in a form chosen by the API\nimplementation.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.4"
- ],
+ "shape": [],
+ "unit": "meter"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Energy",
+ "base_sections": [
+ "/packages/2/section_definitions/5"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_attachment_energy",
+ "description": "GULP energy term for attachment_energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.chemical_formula_reduced"
- ],
- "optimade": [
- "Optimade"
- ]
+ "name": "x_gulp_attachment_unit",
+ "description": "GULP energy term for attachment_energy_unit",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "name": "chemical_formula_reduced",
- "description": "The reduced chemical formula for a structure as a string with element symbols and\ninteger chemical proportion numbers. The proportion number MUST be omitted if it is 1.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.5"
- ],
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_bond_order_potentials",
+ "description": "GULP energy term for bond_order_potentials",
"type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.chemical_formula_hill"
- ],
- "optimade": [
- "Optimade"
- ]
+ "name": "x_gulp_brenner_potentials",
+ "description": "GULP energy term for brenner_potentials",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "name": "chemical_formula_hill",
- "description": "The chemical formula for a structure in Hill form with element symbols followed by\ninteger chemical proportion numbers. The proportion number MUST be omitted if it is 1.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.6"
- ],
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_bulk",
+ "description": "GULP energy term for bulk_energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.chemical_formula_anonymous"
- ],
- "optimade": [
- "Optimade"
- ]
+ "name": "x_gulp_dispersion_real_recip",
+ "description": "GULP energy term for dispersion_real_recip",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "name": "chemical_formula_anonymous",
- "description": "The anonymous formula is the chemical_formula_reduced, but where the elements are\ninstead first ordered by their chemical proportion number, and then, in order left to\nright, replaced by anonymous symbols A, B, C, ..., Z, Aa, Ba, ..., Za, Ab, Bb, ... and\nso on.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.7"
- ],
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_electric_field_times_distance",
+ "description": "GULP energy term for electric_field_times_distance",
"type": {
- "type_kind": "python",
- "type_data": "str"
- }
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- "Optimade"
- ]
- },
- "name": "dimension_types",
- "description": "List of three integers. For each of the three directions indicated by the three lattice\nvectors (see property lattice_vectors). This list indicates if the direction is\nperiodic (value 1) or non-periodic (value 0). Note: the elements in this list each\nrefer to the direction of the corresponding entry in lattice_vectors and not\nthe Cartesian x, y, z directions.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.8"
- ],
+ "name": "x_gulp_shift",
+ "description": "GULP energy term for energy_shift",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- 3
- ],
- "default": [
- 0,
- 0,
- 0
- ]
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.nperiodic_dimensions"
- ],
- "optimade": [
- "Optimade"
- ]
- },
- "name": "nperiodic_dimensions",
- "description": "An integer specifying the number of periodic dimensions in the structure, equivalent\nto the number of non-zero entries in dimension_types.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.8"
- ],
+ "name": "x_gulp_four_body_potentials",
+ "description": "GULP energy term for four_body_potentials",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "virtual": true
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- "Optimade"
- ]
- },
- "name": "lattice_vectors",
- "description": "The three lattice vectors in Cartesian coordinates, in \u00e5ngstr\u00f6m (\u00c5).",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.9"
- ],
+ "name": "x_gulp_improper_torsions",
+ "description": "GULP energy term for improper_torsions",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3,
- 3
- ],
- "unit": "angstrom"
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "optimade": [
- "Optimade"
- ]
- },
- "name": "cartesian_site_positions",
- "description": "Cartesian positions of each site. A site is an atom, a site potentially occupied by\nan atom, or a placeholder for a virtual mixture of atoms (e.g., in a virtual crystal\napproximation).",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.10"
- ],
+ "name": "x_gulp_interatomic_potentials",
+ "description": "GULP energy term for interatomic_potentials",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "nsites",
- 3
- ],
- "unit": "angstrom"
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.nsites"
- ],
- "optimade": [
- "Optimade"
- ]
- },
- "name": "nsites",
- "description": "An integer specifying the length of the cartesian_site_positions property.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.11"
- ],
+ "name": "x_gulp_many_body_potentials",
+ "description": "GULP energy term for many_body_potentials",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "default": 0
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.species_at_sites"
- ],
- "optimade": [
- "Optimade"
- ]
- },
- "name": "species_at_sites",
- "description": "Name of the species at each site (where values for sites are specified with the same\norder of the cartesian_site_positions property). The properties of the species are\nfound in the species property.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.12"
- ],
+ "name": "x_gulp_monopole_monopole_real",
+ "description": "GULP energy term for monopole_monopole_real",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "nsites"
- ]
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "optimade.structure_features"
- ],
- "optimade": [
- "Optimade"
- ]
+ "name": "x_gulp_monopole_monopole_recip",
+ "description": "GULP energy term for monopole_monopole_recip",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "name": "structure_features",
- "description": "A list of strings that flag which special features are used by the structure.\n\n- disorder: This flag MUST be present if any one entry in the species list has a\nchemical_symbols list that is longer than 1 element.\n- unknown_positions: This flag MUST be present if at least one component of the\ncartesian_site_positions list of lists has value null.\n- assemblies: This flag MUST be present if the assemblies list is present.",
- "links": [
- "https://github.com/Materials-Consortia/OPTiMaDe/blob/develop/optimade.md#h.6.2.15"
- ],
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_monopole_monopole_total",
+ "description": "GULP energy term for monopole_monopole_total",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "disorder",
- "unknown_positions",
- "assemblies"
- ]
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "1..*"
- ],
- "default": []
- }
- ],
- "sub_sections": [
+ "shape": [],
+ "unit": "joule"
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "species",
- "sub_section": "/packages/23/section_definitions/0",
- "repeats": true
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 24,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.abinit.metainfo.abinit",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "x_abinit_section_stress_tensor",
- "description": "Section describing the stress tensor",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_gulp_neutralising",
+ "description": "GULP energy term for neutralising_energy",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_stress_tensor_xx",
- "description": "xx component of the stress tensor",
+ "name": "x_gulp_non_primitive_unit_cell",
+ "description": "GULP energy term for non_primitive_unit_cell",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_stress_tensor_yy",
- "description": "yy component of the stress tensor",
+ "name": "x_gulp_out_of_plane_potentials",
+ "description": "GULP energy term for out_of_plane_potentials",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_stress_tensor_zz",
- "description": "zz component of the stress tensor",
+ "name": "x_gulp_primitive_unit_cell",
+ "description": "GULP energy term for primitive_unit_cell",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_stress_tensor_zy",
- "description": "zy component of the stress tensor",
+ "name": "x_gulp_reaxff_force_field",
+ "description": "GULP energy term for reaxff_force_field",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_stress_tensor_zx",
- "description": "zx component of the stress tensor",
+ "name": "x_gulp_region_1_2_interaction",
+ "description": "GULP energy term for region_1_2_interaction",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_stress_tensor_yx",
- "description": "yx component of the stress tensor",
+ "name": "x_gulp_region_2_2_interaction",
+ "description": "GULP energy term for region_2_2_interaction",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_abinit_section_dataset_header",
- "description": "-",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_dataset_number",
- "description": "Dataset number",
+ "name": "x_gulp_self_eem_qeq_sm",
+ "description": "GULP energy term for self_energy_eem_qeq_sm",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_vprim_1",
- "description": "Primitive axis 1",
+ "name": "x_gulp_sm_coulomb_correction",
+ "description": "GULP energy term for sm_coulomb_correction",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_vprim_2",
- "description": "Primitive axis 2",
+ "name": "x_gulp_solvation",
+ "description": "GULP energy term for solvation_energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_vprim_3",
- "description": "Primitive axis 3",
+ "name": "x_gulp_three_body_potentials",
+ "description": "GULP energy term for three_body_potentials",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_gulp_total_averaged",
+ "sub_section": "/packages/2/section_definitions/4"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_abinit_section_var",
- "description": "-",
+ "name": "x_gulp_bulk_optimisation_cycle",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_vardtset",
- "description": "Variable dataset number",
+ "name": "x_gulp_energy",
+ "description": "",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_varname",
- "description": "Variable name",
+ "name": "x_gulp_gnorm",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -170960,47 +170194,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_varvalue",
- "description": "Variable value",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_abinit_vartruncation",
- "description": "Variable truncation length",
+ "name": "x_gulp_cpu_time",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
+ "name": "x_gulp_bulk_optimisation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_parallel_compilation",
- "description": "Parallel or sequential compilation",
+ "name": "x_gulp_n_variables",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -171008,11 +170227,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_start_date",
- "description": "Start date as string",
+ "name": "x_gulp_max_n_calculations",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -171020,11 +170239,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_start_time",
- "description": "Start time as string",
+ "name": "x_gulp_max_hessian_update_interval",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -171032,11 +170251,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_input_file",
- "description": "Input file name",
+ "name": "x_gulp_max_step_size",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -171044,11 +170263,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_output_file",
- "description": "Output file name",
+ "name": "x_gulp_max_parameter_tolerance",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -171056,11 +170275,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_input_files_root",
- "description": "Root for input files",
+ "name": "x_gulp_max_function_tolerance",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -171068,11 +170287,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_output_files_root",
- "description": "Root for output files",
+ "name": "x_gulp_max_gradient_tolerance",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -171080,8 +170299,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_total_cpu_time",
- "description": "Total CPU time",
+ "name": "x_gulp_max_gradient_component",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -171092,11 +170311,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_total_wallclock_time",
- "description": "Total wallclock time",
+ "name": "x_gulp_optimiser",
+ "description": "",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -171104,11 +170323,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_completed",
- "description": "Message that the calculation was completed",
+ "name": "x_gulp_hessian_updater",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -171118,19 +170337,19 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_abinit_section_var",
- "sub_section": "/packages/24/section_definitions/2",
+ "name": "x_gulp_bulk_optimisation_cycle",
+ "sub_section": "/packages/21/section_definitions/7",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
+ "name": "Calculation",
"base_sections": [
- "/packages/0/section_definitions/23"
+ "/packages/2/section_definitions/34"
],
"extends_base_section": true,
"quantities": [
@@ -171138,8 +170357,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_tolvrs",
- "description": "`TOLerance on the potential V(r) ReSidual`:\nSets a tolerance for potential residual that, when reached, will cause\none SCF cycle to stop (and ions to be moved). If set to zero, this\nstopping condition is ignored. Instead, refer to other tolerances, such\nas toldfe, tolwfr.",
+ "name": "x_gulp_md_time",
+ "description": "GULP molecular dynamics time",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -171150,8 +170369,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_tolwfr",
- "description": "TOLerance on WaveFunction squared Residual:\nSpecifies the threshold on WaveFunction squared Residuals;\nit gives a convergence tolerance for the largest squared residual\nfor any given band.",
+ "name": "x_gulp_md_kinetic_energy",
+ "description": "GULP molecular dynamics kinetic energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -171162,11 +170381,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_istwfk",
- "description": "Integer for choice of STorage of WaveFunction at each k point;\nControls the way the wavefunction for each k-point is stored inside ABINIT,\nin reciprocal space, according to time-reversal symmetry properties.",
+ "name": "x_gulp_md_potential_energy",
+ "description": "GULP molecular dynamics potential energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
@@ -171174,68 +170393,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_iscf",
- "description": "ABINIT variable Integer for Self-Consistent-Field cycles",
+ "name": "x_gulp_md_total_energy",
+ "description": "GULP molecular dynamics total energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "System",
- "base_sections": [
- "/packages/1/section_definitions/6"
- ],
- "extends_base_section": true,
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_abinit_atom_xcart_final",
- "description": "Cartesian coordinates of an atom at the end of the dataset",
- "type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_atom_xcart",
- "description": "Cartesian coordinates of an atom at the end of a single configuration calculation",
+ "name": "x_gulp_md_temperature",
+ "description": "GULP molecular dynamics temperature",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_magnetisation",
- "description": "Total magnetisation.",
+ "name": "x_gulp_md_pressure",
+ "description": "GULP molecular dynamics pressure",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -171244,149 +170427,119 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_fermi_energy",
- "description": "Fermi energy.",
+ "name": "x_gulp_temperature_averaged",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_single_configuration_calculation_converged",
- "description": "Determines whether a single configuration calculation is converged.",
+ "name": "x_gulp_pressure_averaged",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_atom_force",
- "description": "Force acting on an atom at the end of a single configuration calculation",
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},
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},
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},
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@@ -171394,19 +170547,18 @@
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- "name": "x_abinit_section_stress_tensor",
- "sub_section": "/packages/24/section_definitions/0",
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+ "name": "x_gulp_bulk_optimisation",
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}
]
},
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],
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@@ -171414,273 +170566,189 @@
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"type": {
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- "categories": [
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+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_calctype",
- "description": "ABINIT variable Bethe-Salpeter CALCulation TYPE",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_atom_positions_wrapped",
+ "description": "Position of the atoms wrapped back to the periodic box.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_coulomb_term",
- "description": "ABINIT variable Bethe-Salpeter COULOMB TERM",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_trj_timestep_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
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- "m_parent_index": 26,
+ "m_parent_index": 4,
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- "name": "x_abinit_var_bs_coupling",
- "description": "ABINIT variable Bethe-Salpeter COUPLING",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_trj_number_of_atoms_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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- "m_parent_index": 27,
+ "m_parent_index": 5,
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- "name": "x_abinit_var_bs_eh_cutoff",
- "description": "ABINIT variable Bethe-Salpeter Electron-Hole CUTOFF",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_trj_box_bound_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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- ]
+ "shape": []
},
{
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- "m_parent_index": 28,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_exchange_term",
- "description": "ABINIT variable Bethe-Salpeter EXCHANGE TERM",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_trj_box_bounds_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
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- "m_parent_index": 29,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_freq_mesh",
- "description": "ABINIT variable Bethe-Salpeter FREQuency MESH",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_trj_variables_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_hayd_term",
- "description": "ABINIT variable Bethe-Salpeter HAYdock TERMinator",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_trj_atoms_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "MolecularDynamics",
+ "base_sections": [
+ "/packages/54/section_definitions/20"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_haydock_niter",
- "description": "ABINIT variable Bethe-Salpeter HAYDOCK Number of Iterations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_barostat_target_pressure",
+ "description": "MD barostat target pressure.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_haydock_tol",
- "description": "ABINIT variable Bethe-Salpeter HAYDOCK TOLerance",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_barostat_tau",
+ "description": "MD barostat relaxation time.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 2
- ]
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_interp_kmult",
- "description": "ABINIT variable Bethe-Salpeter INTERPolation K-point MULTiplication factors",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_barostat_type",
+ "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_interp_m3_width",
- "description": "ABINIT variable Bethe-Salpeter INTERPolation Method3 WIDTH",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_integrator_dt",
+ "description": "MD integration time step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_interp_method",
- "description": "ABINIT variable Bethe-Salpeter INTERPolation METHOD",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_integrator_type",
+ "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_interp_mode",
- "description": "ABINIT variable Bethe-Salpeter INTERPolation MODE",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_langevin_gamma",
+ "description": "Langevin thermostat damping factor.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_interp_prep",
- "description": "ABINIT variable Bethe-Salpeter INTERPolation PREParation",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_number_of_steps_requested",
+ "description": "Number of requested MD integration time steps.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_interp_rl_nb",
- "description": "ABINIT variable Bethe-Salpeter INTERPolation Rohlfing & Louie NeighBour",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_thermostat_level",
+ "description": "MD thermostat level (see wiki: single, multiple, regional).",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_loband",
- "description": "ABINIT variable Bethe-Salpeter Lowest Occupied BAND",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_thermostat_target_temperature",
+ "description": "MD thermostat target temperature.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- "x_abinit_var_nsppol"
- ]
+ "shape": [],
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bs_nstates",
- "description": "ABINIT variable Bethe-Salpeter Number of States",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_thermostat_tau",
+ "description": "MD thermostat relaxation time.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_builtintest",
- "description": "ABINIT variable BUIT-IN TEST number",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_thermostat_type",
+ "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Interaction",
+ "base_sections": [
+ "/packages/0/section_definitions/9"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_bxctmindg",
- "description": "ABINIT variable BoX CuT-off MINimum for the Double Grid (PAW)",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_interaction_atom_to_atom_type_ref",
+ "description": "Reference to the atom type of each interaction atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
- "shape": []
+ "shape": [
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_customnimfrqs",
- "description": "ABINIT variable Contour Deformation Custom Imaginary Frequencies",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_number_of_defined_pair_interactions",
+ "description": "Number of defined pair interactions (L-J pairs).",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -172158,1903 +171189,1546 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 44,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_frqim_method",
- "description": "ABINIT variable Contour Deformation Imaginary Frequency integration Method",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_pair_interaction_atom_type_ref",
+ "description": "Reference to the atom type for pair interactions.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
- "shape": []
+ "shape": [
+ "x_lammps_number_of_defined_pair_interactions",
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 45,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_full_grid",
- "description": "ABINIT variable Contour Deformation Full Grid in complex plane",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_pair_interaction_parameters",
+ "description": "Pair interactions parameters.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_lammps_number_of_defined_pair_interactions",
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 46,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_halfway_freq",
- "description": "ABINIT variable Contour Deformation tangent grid Halfway Frequency",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_molecule_interaction_atom_to_atom_type_ref",
+ "description": "Reference to the atom type of each molecule interaction atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
- "shape": [],
- "unit": "hartree"
+ "shape": [
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 47,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_imfrqs",
- "description": "ABINIT variable Contour Deformation Imaginary Frequencies",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_number_of_defined_molecule_pair_interactions",
+ "description": "Number of defined pair interactions within a molecule (L-J pairs).",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_cd_customnimfrqs"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 48,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_max_freq",
- "description": "ABINIT variable Contour Deformation grid Maximum Frequency",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_pair_molecule_interaction_parameters",
+ "description": "Molecule pair interactions parameters.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "hartree"
+ "shape": [
+ "number_of_defined_molecule_pair_interactions",
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 49,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cd_subset_freq",
- "description": "ABINIT variable Contour Deformation grid calculate Subset of Frequencies",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_pair_molecule_interaction_to_atom_type_ref",
+ "description": "Reference to the atom type for pair interactions within a molecule.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
"shape": [
- 2
+ "x_lammps_number_of_defined_pair_interactions",
+ "number_of_atoms_per_interaction"
]
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_lammps_section_input_output_files",
+ "description": "Section to store input and output file names",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 50,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cgtyphf",
- "description": "ABINIT variable Conjugate Gradient TYpe used for Hartree Fock exact exchange",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_file_data",
+ "description": "Lammps input data file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 51,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_charge",
- "description": "ABINIT variable CHARGE",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_file_trajectory",
+ "description": "Lammps input trajectory file.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_lammps_section_control_parameters",
+ "description": "Section to store the input and output control parameters",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 52,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_chkexit",
- "description": "ABINIT variable CHecK whether the user want to EXIT",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_anglecoeff",
+ "description": "Specify the angle force field coefficients for one or more angle types.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 53,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_chkprim",
- "description": "ABINIT variable CHecK whether the cell is PRIMitive",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_anglestyle",
+ "description": "Set the formula(s) LAMMPS uses to compute angle interactions between triplets of\natoms, which remain in force for the duration of the simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 54,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_chksymbreak",
- "description": "ABINIT variable CHecK SYMmetry BREAKing",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_atommodify",
+ "description": "Modify certain attributes of atoms defined and stored within LAMMPS, in addition\nto what is specified by the atom_style command.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 55,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_chneut",
- "description": "ABINIT variable CHarge NEUTrality treatment",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_atomstyle",
+ "description": "Define what style of atoms to use in a simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 56,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cineb_start",
- "description": "ABINIT variable Climbing-Image Nudged Elastic Band: STARTing iteration",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_balance",
+ "description": "This command adjusts the size and shape of processor sub-domains within the\nsimulation box, to attempt to balance the number of atoms or particles and thus\nindirectly the computational cost (load) more evenly across processors.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 57,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cpuh",
- "description": "ABINIT variable CPU time limit in Hours",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_bondcoeff",
+ "description": "Specify the bond force field coefficients for one or more bond type.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 58,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cpum",
- "description": "ABINIT variable CPU time limit in Minutes",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_bondstyle",
+ "description": "Set the formula(s) LAMMPS uses to compute bond interactions between pairs of atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 59,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_cpus",
- "description": "ABINIT variable CPU time limit in seconds",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_bondwrite",
+ "description": "Write energy and force values to a file as a function of distance for the\ncurrently defined bond potential.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 60,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert1_atpol",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: limits of ATomic\nPOLarisations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_boundary",
+ "description": "Set the style of boundaries for the global simulation box in each dimension.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 61,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert1_dir",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: DIRections",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_box",
+ "description": "Set attributes of the simulation box.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 62,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert1_elfd",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: ELectric FielD",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_changebox",
+ "description": "Change the volume and/or shape and/or boundary conditions for the simulation box.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 63,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert1_phon",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: PHONons",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_clear",
+ "description": "This command deletes all atoms, restores all settings to their default values,\nand frees all memory allocated by LAMMPS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 64,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert2_atpol",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: limits of ATomic\nPOLarisations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_commmodify",
+ "description": "This command sets parameters that affect the inter-processor communication of atom\ninformation that occurs each timestep as coordinates and other properties are\nexchanged between neighboring processors and stored as properties of ghost atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 2
- ]
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 65,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert2_dir",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: DIRections",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_commstyle",
+ "description": "This command sets the style of inter-processor communication of atom information\nthat occurs each timestep as coordinates and other properties are exchanged\nbetween neighboring processors and stored as properties of ghost atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 66,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert2_elfd",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: ELectric FielD",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_compute",
+ "description": "Define a computation that will be performed on a group of atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 67,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert2_phon",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: PHONons",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_computemodify",
+ "description": "Modify one or more parameters of a previously defined compute.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 68,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert3_atpol",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: limits of ATomic\nPOLarisations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_createatoms",
+ "description": "This command creates atoms (or molecules) on a lattice, or a single atom\n(or molecule), or a random collection of atoms (or molecules), as an alternative\nto reading in their coordinates explicitly via a read_data or read_restart command.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 69,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert3_dir",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: DIRections",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_createbonds",
+ "description": "Create bonds between pairs of atoms that meet a specified distance criteria.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 70,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert3_elfd",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: ELectric FielD",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_createbox",
+ "description": "This command creates a simulation box based on the specified region.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 71,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_d3e_pert3_phon",
- "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: PHONons",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_deleteatoms",
+ "description": "Delete the specified atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 72,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ddamp",
- "description": "ABINIT variable electric Displacement field DAMPing parameter",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_deletebonds",
+ "description": "Turn off (or on) molecular topology interactions, i.e. bonds, angles, dihedrals,\nimpropers.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 73,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ddb_ngqpt",
- "description": "ABINIT variable Derivative DatabBase: Number of Grid points for Q-PoinTs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_dielectric",
+ "description": "Set the dielectric constant for Coulombic interactions (pairwise and long-range)\nto this value.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 74,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_delayperm",
- "description": "ABINIT variable DELAY between trials to PERMUTE atoms",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_dihedralcoeff",
+ "description": "Specify the dihedral force field coefficients for one or more dihedral types.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 75,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_densfor_pred",
- "description": "ABINIT variable DENSity and FORces PREDictor",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_dihedralstyle",
+ "description": "Set the formula(s) LAMMPS uses to compute dihedral interactions between quadruplets\nof atoms, which remain in force for the duration of the simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 76,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_densty",
- "description": "ABINIT variable initial DENSity for each TYpe of atom",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_dimension",
+ "description": "Set the dimensionality of the simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 77,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dfield",
- "description": "ABINIT variable Displacement FIELD",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_displaceatoms",
+ "description": "Displace a group of atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 78,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dfpt_sciss",
- "description": "ABINIT variable DFPT SCISSor operator",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_dump",
+ "description": "Dump a snapshot of atom quantities to one or more files every N timesteps in one\nof several styles.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 79,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_diecut",
- "description": "ABINIT variable DIElectric matrix Energy CUToff",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_dynamicalmatrix",
+ "description": "Calculate the dynamical matrix by finite difference of the selected group.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 80,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_diegap",
- "description": "ABINIT variable DIElectric matrix GAP",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_echo",
+ "description": "This command determines whether LAMMPS echoes each input script command to the\nscreen and/or log file as it is read and processed.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 81,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dielam",
- "description": "ABINIT variable DIElectric matrix LAMbda",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_fix",
+ "description": "Set a fix that will be applied to a group of atoms. In LAMMPS, a \u201cfix\u201d is any\noperation that is applied to the system during timestepping or minimization",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 82,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dielng",
- "description": "ABINIT variable model DIElectric screening LeNGth",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_fixmodify",
+ "description": "Modify one or more parameters of a previously defined fix.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 83,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_diemac",
- "description": "ABINIT variable model DIElectric MACroscopic constant",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_group",
+ "description": "Identify a collection of atoms as belonging to a group.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 84,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_diemix",
- "description": "ABINIT variable model DIElectric MIXing factor",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_group2ndx",
+ "description": "Write or read a Gromacs style index file in text format that associates atom IDs\nwith the corresponding group definitions. The group2ndx command will write group\ndefinitions to an index file.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 85,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_diemixmag",
- "description": "ABINIT variable model DIElectric MIXing factor for the MAGgnetization",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_ndx2group",
+ "description": "Write or read a Gromacs style index file in text format that associates atom IDs\nwith the corresponding group definitions. The ndx2group command will create of\nupdate group definitions from those stored in an index file.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 86,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_diismemory",
- "description": "ABINIT variable Direct Inversion in the Iterative Subspace MEMORY",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_hyper",
+ "description": "Run a bond-boost hyperdynamics (HD) simulation where time is accelerated by\napplication of a bias potential to one or more pairs of nearby atoms in the system.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 87,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dilatmx",
- "description": "ABINIT variable DILATation : MaXimal value",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_if",
+ "description": "This command provides an if-then-else capability within an input script.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 88,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dipdip",
- "description": "ABINIT variable DIPole-DIPole interaction",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_impropercoeff",
+ "description": "Specify the improper force field coefficients for one or more improper types.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 89,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmatpawu",
- "description": "ABINIT variable initial Density MATrix for PAW+U",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_improperstyle",
+ "description": "Set the formula(s) LAMMPS uses to compute improper interactions between\nquadruplets of atoms, which remain in force for the duration of the simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_natpawu",
- "max(x_abinit_var_nsppol, x_abinit_var_nspinor)",
- "2*max(x_abinit_var_lpawu)+1",
- "2*max(x_abinit_var_lpawu)+1"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 90,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmatpuopt",
- "description": "ABINIT variable Density MATrix for PAW+U OPTion",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_include",
+ "description": "This command opens a new input script file and begins reading LAMMPS commands\nfrom that file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 91,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmatudiag",
- "description": "ABINIT variable Density MATrix for paw+U, DIAGonalization",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_info",
+ "description": "Print out information about the current internal state of the running LAMMPS process.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 92,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_dc",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Double Counting",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_jump",
+ "description": "This command closes the current input script file, opens the file with the\nspecified name, and begins reading LAMMPS commands from that file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 93,
+ "m_parent_index": 41,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_entropy",
- "description": "ABINIT variable Dynamical Mean Fied Theory: ENTROPY",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kiminit",
+ "description": "The set of kim_commands provide a high-level wrapper around the Open Knowledgebase\nof Interatomic Models (OpenKIM) repository of interatomic models (IMs)\n(potentials and force fields), so that they can be used by LAMMPS scripts.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 94,
+ "m_parent_index": 42,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_iter",
- "description": "ABINIT variable Dynamical Mean Fied Theory: number of ITERation",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kiminteractions",
+ "description": "The set of kim_commands provide a high-level wrapper around the Open Knowledgebase\nof Interatomic Models (OpenKIM) repository of interatomic models (IMs)\n(potentials and force fields), so that they can be used by LAMMPS scripts.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 95,
+ "m_parent_index": 43,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_mxsf",
- "description": "ABINIT variable Dynamical Mean Fied Theory: MiXing parameter for the SelF energy",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kimquery",
+ "description": "The set of kim_commands provide a high-level wrapper around the Open Knowledgebase\nof Interatomic Models (OpenKIM) repository of interatomic models (IMs)\n(potentials and force fields), so that they can be used by LAMMPS scripts.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 96,
+ "m_parent_index": 44,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_nlambda",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Number of LAMBDA points",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kimparam",
+ "description": "The set of kim_commands provide a high-level wrapper around the Open Knowledgebase\nof Interatomic Models (OpenKIM) repository of interatomic models (IMs)\n(potentials and force fields), so that they can be used by LAMMPS scripts.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 97,
+ "m_parent_index": 45,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_nwli",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the\nLInear mesh",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kimproperty",
+ "description": "The set of kim_commands provide a high-level wrapper around the Open Knowledgebase\nof Interatomic Models (OpenKIM) repository of interatomic models (IMs)\n(potentials and force fields), so that they can be used by LAMMPS scripts.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 98,
+ "m_parent_index": 46,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_nwlo",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the\nlog mesh",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kspacemodify",
+ "description": "Set parameters used by the kspace solvers defined by the kspace_style command.\nNot all parameters are relevant to all kspace styles.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 99,
+ "m_parent_index": 47,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_read_occnd",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Read Occupations (Non Diagonal)",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_kspacestyle",
+ "description": "Define a long-range solver for LAMMPS to use each timestep to compute long-range\nCoulombic interactions or long-range interactions.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 100,
+ "m_parent_index": 48,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_rslf",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Read SeLF energy",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_label",
+ "description": "Label this line of the input script with the chosen ID.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 101,
+ "m_parent_index": 49,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_solv",
- "description": "ABINIT variable Dynamical Mean Fied Theory: choice of SOLVer",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_lattice",
+ "description": "Define a lattice for use by other commands.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 102,
+ "m_parent_index": 50,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_t2g",
- "description": "ABINIT variable Dynamical Mean Fied Theory: t2g orbitals",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_log",
+ "description": "This command closes the current LAMMPS log file, opens a new file with the\nspecified name, and begins logging information to it.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 103,
+ "m_parent_index": 51,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmft_tollc",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Tolerance on Local Charge for\nconvergence of the DMFT loop",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_mass",
+ "description": "Set the mass for all atoms of one or more atom types.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 104,
+ "m_parent_index": 52,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftbandf",
- "description": "ABINIT variable Dynamical Mean Field Theory: BAND: Final",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_message",
+ "description": "Establish a messaging protocol between LAMMPS and another code for the purpose of\nclient/server coupling.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 105,
+ "m_parent_index": 53,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftbandi",
- "description": "ABINIT variable Dynamical Mean Field Theory: BAND: Initial",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_minmodify",
+ "description": "This command sets parameters that affect the energy minimization algorithms\nselected by the min_style command.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 106,
+ "m_parent_index": 54,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftcheck",
- "description": "ABINIT variable Dynamical Mean Fied Theory: CHECKs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_minstyle",
+ "description": "Apply a minimization algorithm to use when a minimize command is performed.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 107,
+ "m_parent_index": 55,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_basis",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nbasis",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_minimize",
+ "description": "Perform an energy minimization of the system, by iteratively adjusting atom\ncoordinates.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 108,
+ "m_parent_index": 56,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_check",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\ncheck",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_molecule",
+ "description": "Define a molecule template that can be used as part of other LAMMPS commands,\ntypically to define a collection of particles as a bonded molecule or a rigid body.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 109,
+ "m_parent_index": 57,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_correl",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nCORRelations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_neb",
+ "description": "Perform a nudged elastic band (NEB) calculation using multiple replicas of a system.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 110,
+ "m_parent_index": 58,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_gmove",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nGlobal MOVEs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_neighmodify",
+ "description": "This command sets parameters that affect the building and use of pairwise neighbor\nlists.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 111,
+ "m_parent_index": 59,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_grnns",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nGReeNs NoiSe",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_neighbor",
+ "description": "This command sets parameters that affect the building of pairwise neighbor lists.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 112,
+ "m_parent_index": 60,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_meas",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMEASurements",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_newton",
+ "description": "This command turns Newton\u2019s third law on or off for pairwise and bonded interactions.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 113,
+ "m_parent_index": 61,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_mov",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMOVie",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_next",
+ "description": "This command is used with variables defined by the variable command.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 114,
+ "m_parent_index": 62,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_mrka",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMARKov Analysis",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_package",
+ "description": "This command invokes package-specific settings for the various accelerator\npackages available in LAMMPS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 115,
+ "m_parent_index": 63,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftctqmc_order",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nperturbation ORDER",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_paircoeff",
+ "description": "Specify the pairwise force field coefficients for one or more pairs of\natom types.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 116,
+ "m_parent_index": 64,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftqmc_l",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo time sLices",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_pairmodify",
+ "description": "Modify the parameters of the currently defined pair style.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 117,
+ "m_parent_index": 65,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftqmc_n",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo sweeps",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_pairstyle",
+ "description": "Set the formula(s) LAMMPS uses to compute pairwise interactions.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 118,
+ "m_parent_index": 66,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftqmc_seed",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo seed",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_pairwrite",
+ "description": "Write energy and force values to a file as a function of distance for\nthe currently defined pair potential.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 119,
+ "m_parent_index": 67,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dmftqmc_therm",
- "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo THERMalization",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_partition",
+ "description": "This command invokes the specified command on a subset of the\npartitions of processors you have defined via the -partition command-line switch.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 120,
+ "m_parent_index": 68,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dosdeltae",
- "description": "ABINIT variable DOS Delta in Energy",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_prd",
+ "description": "Run a parallel replica dynamics (PRD) simulation using multiple\nreplicas of a system.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 121,
+ "m_parent_index": 69,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dtion",
- "description": "ABINIT variable Delta Time for IONs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_print",
+ "description": "Print a text string to the screen and logfile.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 122,
+ "m_parent_index": 70,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_dynimage",
- "description": "ABINIT variable DYNamics of the IMAGE",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_processors",
+ "description": "Specify how processors are mapped as a regular 3d grid to the global\nsimulation box.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_nimage"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 123,
+ "m_parent_index": 71,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ecut",
- "description": "ABINIT variable Energy CUToff",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_quit",
+ "description": "This command causes LAMMPS to exit, after shutting down all output\ncleanly.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 124,
+ "m_parent_index": 72,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ecuteps",
- "description": "ABINIT variable Energy CUT-off for EPSilon (the dielectric matrix)",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_readdata",
+ "description": "Read in a data file containing information LAMMPS needs to run a\nsimulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 125,
+ "m_parent_index": 73,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ecutsigx",
- "description": "ABINIT variable Energy CUT-off for SIGma eXchange",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_readdump",
+ "description": "Read atom information from a dump file to overwrite the current atom\ncoordinates, and optionally the atom velocities and image flags and\nthe simulation box dimensions.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 126,
+ "m_parent_index": 74,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ecutsm",
- "description": "ABINIT variable Energy CUToff SMearing",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_readrestart",
+ "description": "Read in a previously saved system configuration from a restart file.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 127,
+ "m_parent_index": 75,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ecutwfn",
- "description": "ABINIT variable Energy CUT-off for WaveFunctions",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_region",
+ "description": "This command defines a geometric region of space.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 128,
+ "m_parent_index": 76,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_effmass",
- "description": "ABINIT variable EFFective MASS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_replicate",
+ "description": "Replicate the current simulation one or more times in each dimension.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 129,
+ "m_parent_index": 77,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efield",
- "description": "ABINIT variable Electric FIELD",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_rerun",
+ "description": "Perform a pseudo simulation run where atom information is read one\nsnapshot at a time from a dump file(s), and energies and forces are\ncomputed on the shapshot to produce thermodynamic or other output.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 130,
+ "m_parent_index": 78,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas",
- "description": "ABINIT variable EFfective MASs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_resetatomids",
+ "description": "Reset atom IDs for the system, including all the global IDs stored\nfor bond, angle, dihedral, improper topology data.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 131,
+ "m_parent_index": 79,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_bands",
- "description": "ABINIT variable EFfective MASs, BANDS to be treated.",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_resetmolids",
+ "description": "Reset molecule IDs for a group of atoms based on current bond\nconnectivity.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_nkpt",
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 132,
+ "m_parent_index": 80,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_calc_dirs",
- "description": "ABINIT variable EFfective MASs, CALCulate along DIRectionS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_resettimestep",
+ "description": "Set the timestep counter to the specified value.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 133,
+ "m_parent_index": 81,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_deg",
- "description": "ABINIT variable EFfective MASs, activate DEGenerate formalism",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_restart",
+ "description": "Write out a binary restart file with the current state of the\nsimulation every so many timesteps, in either or both of two modes, as\na run proceeds.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 134,
+ "m_parent_index": 82,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_deg_tol",
- "description": "ABINIT variable EFfective MASs, DEGeneracy TOLerance",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_run",
+ "description": "Run or continue dynamics for a specified number of timesteps.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 135,
+ "m_parent_index": 83,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_dim",
- "description": "ABINIT variable EFfective MASs, DIMension of the effective mass tensor",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_runstyle",
+ "description": "Choose the style of time integrator used for molecular dynamics\nsimulations performed by LAMMPS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 136,
+ "m_parent_index": 84,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_dirs",
- "description": "ABINIT variable EFfective MASs, DIRectionS to be calculated",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_server",
+ "description": "This command starts LAMMPS running in \u201cserver\u201d mode, where it receives\nmessages from a separate \u201cclient\u201d code and responds by sending a reply\nmessage back to the client.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_efmas_n_dirs",
- "3 or 2"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 137,
+ "m_parent_index": 85,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_n_dirs",
- "description": "ABINIT variable EFfective MASs, Number of DIRectionS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_set",
+ "description": "Set one or more properties of one or more atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 138,
+ "m_parent_index": 86,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_efmas_ntheta",
- "description": "ABINIT variable EFfective MASs, Number of points for integration w/r to THETA",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_shell",
+ "description": "Execute a shell command.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 139,
+ "m_parent_index": 87,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_elph2_imagden",
- "description": "ABINIT variable ELectron-PHonon interaction at 2nd order : IMAGina y shoft of the\nDENominator",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_specialbonds",
+ "description": "Set weighting coefficients for pairwise energy and force contributions\nbetween pairs of atoms that are also permanently bonded to each other,\neither directly or via one or two intermediate bonds.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 140,
+ "m_parent_index": 88,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_enunit",
- "description": "ABINIT variable ENergy UNITs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_suffix",
+ "description": "This command allows you to use variants of various styles if they\nexist.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 141,
+ "m_parent_index": 89,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_extrael",
- "description": "ABINIT variable Electron-PHonon: EXTRA ELectrons",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_tad",
+ "description": "Run a temperature accelerated dynamics (TAD) simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 142,
+ "m_parent_index": 90,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_fermie",
- "description": "ABINIT variable Electron-PHonon: Fermi Energy",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_tempergrem",
+ "description": "Run a parallel tempering or replica exchange simulation in LAMMPS\npartition mode using multiple generalized replicas (ensembles) of a\nsystem defined by fix grem, which stands for the\ngeneralized replica exchange method (gREM) originally developed by\n(Kim).",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 143,
+ "m_parent_index": 91,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_fsewin",
- "description": "ABINIT variable Electron-Phonon: Fermi Surface Energy WINdow",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_tempernpt",
+ "description": "Run a parallel tempering or replica exchange simulation using multiple\nreplicas (ensembles) of a system in the isothermal-isobaric (NPT)\nensemble.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 144,
+ "m_parent_index": 92,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_fsmear",
- "description": "ABINIT variable Electron-PHonon: Fermi surface SMEARing",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_thermo",
+ "description": "Compute and print thermodynamic info (e.g. temperature, energy,\npressure) on timesteps that are a multiple of N and at the beginning\nand end of a simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 145,
+ "m_parent_index": 93,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_intmeth",
- "description": "ABINIT variable Electron-Phonon: INTegration METHod",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_thermomodify",
+ "description": "Set options for how thermodynamic information is computed and printed\nby LAMMPS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 146,
+ "m_parent_index": 94,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_mustar",
- "description": "ABINIT variable MU STAR",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_thermostyle",
+ "description": "Set the style and content for printing thermodynamic data to the\nscreen and log file.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 147,
+ "m_parent_index": 95,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eph_ngqpt_fine",
- "description": "ABINIT variable Number of Grid Q-Points in FINE grid.",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_thirdorder",
+ "description": "Calculate the third order force constant tensor by finite difference of the selected group,\n\nwhere Phi is the third order force constant tensor.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 148,
+ "m_parent_index": 96,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_eshift",
- "description": "ABINIT variable Energy SHIFT",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_timer",
+ "description": "Select the level of detail at which LAMMPS performs its CPU timings.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 149,
+ "m_parent_index": 97,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_esmear",
- "description": "ABINIT variable Eigenvalue SMEARing",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_timestep",
+ "description": "Set the timestep size for subsequent molecular dynamics simulations.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 150,
+ "m_parent_index": 98,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_exchmix",
- "description": "ABINIT variable EXCHange MIXing",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_uncompute",
+ "description": "Delete a compute that was previously defined with a compute\ncommand.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 151,
+ "m_parent_index": 99,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_exchn2n3d",
- "description": "ABINIT variable EXCHange N2 and N3 Dimensions",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_undump",
+ "description": "Turn off a previously defined dump so that it is no longer active.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 152,
+ "m_parent_index": 100,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_extrapwf",
- "description": "ABINIT variable flag - EXTRAPolation of the Wave-Functions",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_unfix",
+ "description": "Delete a fix that was previously defined with a fix\ncommand.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 153,
+ "m_parent_index": 101,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_f4of2_sla",
- "description": "ABINIT variable F4 Over F2 ratio of Slater integrals",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_units",
+ "description": "This command sets the style of units used for a simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 154,
+ "m_parent_index": 102,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_f6of2_sla",
- "description": "ABINIT variable F6 Over F2 ratio of Slater integrals",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_variable",
+ "description": "This command assigns one or more strings to a variable name for\nevaluation later in the input script or during a simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 155,
+ "m_parent_index": 103,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_fband",
- "description": "ABINIT variable Factor for the number of BANDs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_velocity",
+ "description": "Set or change the velocities of a group of atoms in one of several\nstyles.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 156,
+ "m_parent_index": 104,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_fermie_nest",
- "description": "ABINIT variable FERMI Energy for printing the NESTing function",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_writecoeff",
+ "description": "Write a text format file with the currently defined force field\ncoefficients in a way, that it can be read by LAMMPS with the\ninclude command.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 157,
+ "m_parent_index": 105,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_fftalg",
- "description": "ABINIT variable Fast Fourier Transform ALGorithm",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_writedata",
+ "description": "Write a data file in text format of the current state of the\nsimulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 158,
+ "m_parent_index": 106,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_fftcache",
- "description": "ABINIT variable Fast Fourier Transform CACHE size",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_writedump",
+ "description": "Dump a single snapshot of atom quantities to one or more files for the\ncurrent state of the system.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 159,
+ "m_parent_index": 107,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_fftgw",
- "description": "ABINIT variable FFT for GW calculation",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_inout_control_writerestart",
+ "description": "Write a binary restart file of the current state of the simulation.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_lammps_section_input_output_files",
+ "sub_section": "/packages/22/section_definitions/3",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_lammps_section_control_parameters",
+ "sub_section": "/packages/22/section_definitions/4",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Constraint",
+ "base_sections": [
+ "/packages/1/section_definitions/5"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 160,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_freqim_alpha",
- "description": "ABINIT variable FREQuencies along the IMaginary axis ALPHA parameter",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_xlo_xhi",
+ "description": "test",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 161,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_freqremax",
- "description": "ABINIT variable FREQuencies along the Real axis MAXimum",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_file_store",
+ "description": "Filename of data file",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 162,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_freqremin",
- "description": "ABINIT variable FREQuencies along the Real axis MINimum",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_dummy",
+ "description": "dummy",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 163,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_freqspmax",
- "description": "ABINIT variable FREQuencies for the SPectral function MAXimum",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_input_units_store",
+ "description": "It determines the units of all quantities specified in the input script and data\nfile, as well as quantities output to the screen, log file, and dump files.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 164,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_freqspmin",
- "description": "ABINIT variable FREQuencies for the SPectral function MINimum",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_bd_types_store",
+ "description": "store temporarly",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 165,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_friction",
- "description": "ABINIT variable internal FRICTION coefficient",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_bd_count_store",
+ "description": "store temporarly",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 166,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_frzfermi",
- "description": "ABINIT variable FReeZe FERMI energy",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_ag_count_store",
+ "description": "store temporarly",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -174063,28 +172737,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 167,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_fxcartfactor",
- "description": "ABINIT variable Forces to (X) CARTesian coordinates FACTOR",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_at_types_store",
+ "description": "store temporarly",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 168,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ga_algor",
- "description": "ABINIT variable Genetic Algorithm selection",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_dh_count_store",
+ "description": "store temporarly",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -174093,1317 +172761,1042 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 169,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ga_fitness",
- "description": "ABINIT variable Genetic Algorithm FITNESS function selection",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_angles_store",
+ "description": "store temporarly",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 170,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ga_n_rules",
- "description": "ABINIT variable Genetic Algorithm Number of RULES",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_angle_list_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 171,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ga_opt_percent",
- "description": "ABINIT variable Genetic Algorithm OPTIMAL PERCENT",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_bond_list_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 172,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ga_rules",
- "description": "ABINIT variable Genetic Algorithm RULES",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_dihedral_list_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 173,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_genafm",
- "description": "ABINIT variable GENerator of the translation for Anti-FerroMagnetic space group",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_dihedral_coeff_list_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 174,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_get1den",
- "description": "ABINIT variable GET the first-order density from _DEN file",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_masses_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 175,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_get1wf",
- "description": "ABINIT variable GET the first-order wavefunctions from _1WF file",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_lammps_data_topo_list_store",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "packages",
+ "name": "atomisticparsers.tinker.metainfo.tinker",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_tinker_section_input_output_files",
+ "description": "Section to store input and output file names"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_tinker_section_control_parameters",
+ "description": "Section to store the input and output control parameters",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 176,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getbscoup",
- "description": "ABINIT variable GET the Bethe-Salpeter COUPling block from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_structure",
+ "description": "tinker input topology file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 177,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getbseig",
- "description": "ABINIT variable GET the Bethe-Salpeter EIGenstates from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_trajectory",
+ "description": "tinker output trajectory file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 178,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getbsreso",
- "description": "ABINIT variable GET the Bethe-Salpeter RESOnant block from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_traj_coord",
+ "description": "tinker output trajectory file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 179,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getcell",
- "description": "ABINIT variable GET CELL parameters from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_traj_vel",
+ "description": "tinker output file for velocities in the trajectory.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 180,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getddb",
- "description": "ABINIT variable GET the DDB from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_traj_force",
+ "description": "tinker output file for forces in the trajectory.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 181,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getddk",
- "description": "ABINIT variable GET the ddk wavefunctions from _1WF file",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_output_coord",
+ "description": "tinker output coordinates file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 182,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getden",
- "description": "ABINIT variable GET the DENsity from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_output_vel",
+ "description": "tinker output velocities file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 183,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
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- "description": "ABINIT variable GET the GAMma phonon data EIG2NKQ from dataset",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_output_force",
+ "description": "tinker output forces file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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+ "m_parent_index": 8,
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- "name": "x_abinit_var_gethaydock",
- "description": "ABINIT variable GET the Haydock restart file from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_input_coord",
+ "description": "tinker input coordinates file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
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+ "m_parent_index": 9,
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- "name": "x_abinit_var_getocc",
- "description": "ABINIT variable GET OCC parameters from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_input_vel",
+ "description": "tinker input velocities file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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+ "m_parent_index": 10,
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- "name": "x_abinit_var_getqps",
- "description": "ABINIT variable GET QuasiParticle Structure",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_restart_coord",
+ "description": "tinker restart coordinates file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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+ "m_parent_index": 11,
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- "name": "x_abinit_var_getscr",
- "description": "ABINIT variable GET SCReening (the inverse dielectric matrix) from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_restart_vel",
+ "description": "tinker restart velocities file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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- "m_parent_index": 188,
+ "m_parent_index": 12,
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- "name": "x_abinit_var_getsuscep",
- "description": "ABINIT variable GET SUSCEPtibility (the irreducible polarizability) from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_file_output_log",
+ "description": "tinker MD output log file.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
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+ "m_parent_index": 13,
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- "name": "x_abinit_var_getvel",
- "description": "ABINIT variable GET VEL from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_number_of_steps",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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- "m_parent_index": 190,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_getwfk",
- "description": "ABINIT variable Integer that governs the ReaDing of _1WF files",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_polar_eps",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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{
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+ "m_parent_index": 15,
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- "name": "x_abinit_var_getwfkfine",
- "description": "ABINIT variable GET the fine grid wavefunctions from _WFK file",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_initial_temperature",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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{
"m_def": "nomad.metainfo.metainfo.Quantity",
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+ "m_parent_index": 16,
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- "name": "x_abinit_var_getwfq",
- "description": "ABINIT variable GET the wavefunctions from _WFQ file",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_dielectric",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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{
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+ "m_parent_index": 17,
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- "name": "x_abinit_var_getxcart",
- "description": "ABINIT variable GET XCART from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_minimization",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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{
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+ "m_parent_index": 18,
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- "name": "x_abinit_var_getxred",
- "description": "ABINIT variable GET XRED from ...",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_integrator",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
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},
{
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+ "m_parent_index": 19,
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- "name": "x_abinit_var_goprecon",
- "description": "ABINIT variable Geometry Optimization PRECONditioner equations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_parameters",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
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+ "m_parent_index": 20,
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- "description": "ABINIT variable Geometry Optimization PREconditioner PaRaMeters equations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_verbose",
+ "description": "tinker running environment and control parameters.",
"type": {
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+ "shape": []
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{
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- "description": "ABINIT variable GPU: choice of DEVICES on one node",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_a_axis",
+ "description": "tinker running environment and control parameters.",
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- "type_kind": "numpy",
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+ "shape": []
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+ "m_parent_index": 22,
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- "description": "ABINIT variable GPU (Cuda): LINear ALGebra LIMIT",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_b_axis",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
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- "description": "ABINIT variable GW CUSTOM SPectral FREQuencies",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_c_axis",
+ "description": "tinker running environment and control parameters.",
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- "type_kind": "numpy",
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- "description": "ABINIT variable GW SPectral FREQuencies",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_alpha",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
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- "description": "ABINIT variable Contour Deformation Imaginary Frequencies Inverse Z Grid",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_beta",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
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},
"shape": []
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{
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- "description": "ABINIT variable Contour Deformation Real Frequencies Inverse Z Grid",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_gamma",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
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{
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- "description": "ABINIT variable Contour Deformation Use Tangent Grid",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_tau_pressure",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
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- "description": "ABINIT variable Invalid Frequency for Hybertsen-Louie PPM",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_tau_temperature",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
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- "description": "ABINIT variable GW, Number of Q-points for the Long Wave-Length Limit",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_debug",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
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"shape": []
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{
"m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_abinit_var_gw_nstep",
- "description": "ABINIT variable GW Number of self-consistent STEPS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_inout_control_group",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
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- "description": "ABINIT variable GW, Q-points for the Long Wave-Length Limit",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_group_inter",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
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+ "shape": []
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- "description": "ABINIT variable GW Policy for K-point and Bands selection",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_vib_roots",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
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- "description": "ABINIT variable GW, Self-Consistency TYPE",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_spacegroup",
+ "description": "tinker running environment and control parameters.",
"type": {
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- "description": "ABINIT variable GW, treatment of the ...",
- "categories": [
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+ "name": "x_tinker_inout_control_digits",
+ "description": "tinker running environment and control parameters.",
"type": {
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- "description": "ABINIT variable GW TOLerance on the DiFference of the EIGenvalues",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_printout",
+ "description": "tinker running environment and control parameters.",
"type": {
- "type_kind": "numpy",
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+ "type_data": "str"
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- "shape": [],
- "unit": "hartree"
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- "description": "ABINIT variable GW CALCulation TYPe",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_enforce_chirality",
+ "description": "tinker running environment and control parameters.",
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- "name": "x_abinit_var_gwcomp",
- "description": "ABINIT variable GW COMPletness",
- "categories": [
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+ "name": "x_tinker_inout_control_neighbor_list",
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- "name": "x_abinit_var_gwencomp",
- "description": "ABINIT variable GW Energy for COMPletness",
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+ "name": "x_tinker_inout_control_vdw_cutoff",
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- "name": "x_abinit_var_gwgamma",
- "description": "ABINIT variable GW Gamma",
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- ],
+ "name": "x_tinker_inout_control_vdw_correction",
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- "description": "ABINIT variable GWLS BAND INDEX",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_ewald",
+ "description": "tinker running environment and control parameters.",
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- "name": "x_abinit_var_gwls_correlation",
- "description": "ABINIT variable GWLS CORRELATION",
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- ],
+ "name": "x_tinker_inout_control_ewald_cutoff",
+ "description": "tinker running environment and control parameters.",
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- "description": "ABINIT variable Integer for PReConditioner of Force Constants",
- "categories": [
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- ],
+ "name": "x_tinker_inout_control_configuration_file",
+ "description": "tinker running environment and control parameters.",
"type": {
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- "type_data": "int32"
+ "type_kind": "python",
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},
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- "description": "ABINIT variable Index for QPoinT generation",
- "categories": [
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+ "name": "x_tinker_inout_control_number_of_parameter_files",
+ "description": "tinker running environment and control parameters.",
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@@ -175412,672 +173805,638 @@
},
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+ "m_parent_index": 78,
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- "description": "ABINIT variable Integer for the choice of the RANDOM number generator",
- "categories": [
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+ "name": "x_tinker_inout_control_parameter_files",
+ "description": "tinker running environment and control parameters.",
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- "type_kind": "numpy",
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+ "type_kind": "python",
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},
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+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
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+ }
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+ "m_parent_sub_section": "section_definitions",
+ "name": "x_tinker_section_atom_to_atom_type_ref",
+ "description": "Section to store atom label to atom type definition list",
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- "description": "ABINIT variable Integer that governs the ReaDing of 1st-order DEN file",
- "categories": [
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+ "name": "x_tinker_atom_to_atom_type_ref",
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"type": {
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- "type_data": "int32"
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- "categories": [
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+ "description": "Position of the atoms wrapped back to the periodic box.",
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+ "name": "x_tinker_lattice_angles",
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+ "name": "x_tinker_traj_timestep_store",
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+ "name": "x_tinker_traj_number_of_atoms_store",
+ "description": "tmp",
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+ "name": "x_tinker_traj_box_bound_store",
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+ "name": "x_tinker_traj_box_bounds_store",
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+ "name": "x_tinker_traj_atoms_store",
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- "categories": [
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+ "name": "x_tinker_barostat_target_pressure",
+ "description": "MD barostat target pressure.",
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+ "name": "x_tinker_barostat_tau",
+ "description": "MD barostat relaxation time.",
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- ],
+ "name": "x_tinker_barostat_type",
+ "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
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+ "name": "x_tinker_integrator_type",
+ "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
"type": {
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+ "type_kind": "python",
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- "categories": [
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+ "name": "x_tinker_periodicity_type",
+ "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
"type": {
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+ "type_kind": "python",
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- "description": "ABINIT variable Integer for the eXchange-Correlation applied to the electron-\nPOSITRON interaction",
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+ "name": "x_tinker_thermostat_level",
+ "description": "MD thermostat level (see wiki: single, multiple, regional).",
"type": {
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+ "name": "x_tinker_thermostat_target_temperature",
+ "description": "MD thermostat target temperature.",
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+ "type_data": "float64"
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+ "name": "x_tinker_thermostat_tau",
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- ],
+ "name": "x_tinker_thermostat_type",
+ "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
"type": {
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+ "name": "x_tiner_final_function_value",
+ "description": "Final value of the energy.",
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},
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- "unit": "hartree"
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+ "name": "x_tinker_final_rms_gradient",
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+ "name": "x_tinker_final_gradient_norm",
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},
- "shape": [
- "x_abinit_var_nkpt",
- 3
- ]
- },
+ "shape": [],
+ "unit": "newton"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "AtomParameters",
+ "base_sections": [
+ "/packages/0/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 285,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptbounds",
- "description": "ABINIT variable K PoinTs BOUNDarieS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_atom_name",
+ "description": "Atom name of an atom in topology definition.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "abs(x_abinit_var_kptopt)+1)",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 286,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptgw",
- "description": "ABINIT variable K-PoinTs for GW calculations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_atom_type",
+ "description": "Atom type of an atom in topology definition.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_nkptgw",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 287,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptnrm",
- "description": "ABINIT variable K - PoinTs NoRMalization",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_atom_resid",
+ "description": "",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 288,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptns",
- "description": "ABINIT variable K-PoinTs re-Normalized and Shifted",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_atom_element",
+ "description": "Atom type of an atom in topology definition.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_nkpt",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 289,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptopt",
- "description": "ABINIT variable KPoinTs OPTion",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_atom_type_element",
+ "description": "Element symbol of an atom type.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 290,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptrlatt",
- "description": "ABINIT variable K - PoinTs grid : Real space LATTice",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_atom_type_radius",
+ "description": "van der Waals radius of an atom type.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- 3,
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 291,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kptrlen",
- "description": "ABINIT variable K - PoinTs grid : Real space LENgth",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "number_of_atoms_per_type",
+ "description": "Number of atoms involved in this type.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "int"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Interaction",
+ "base_sections": [
+ "/packages/0/section_definitions/9"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 292,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_kssform",
- "description": "ABINIT variable Kohn Sham Structure file FORMat",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_interaction_atom_to_atom_type_ref",
+ "description": "Reference to the atom type of each interaction atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
- "shape": []
+ "shape": [
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 293,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_lexexch",
- "description": "ABINIT variable value of angular momentum L for EXact EXCHange",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_number_of_defined_pair_interactions",
+ "description": "Number of defined pair interactions (L-J pairs).",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 294,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_localrdwf",
- "description": "ABINIT variable LOCAL ReaD WaveFunctions",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_pair_interaction_atom_type_ref",
+ "description": "Reference to the atom type for pair interactions.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
- "shape": []
+ "shape": [
+ "x_tinker_number_of_defined_pair_interactions",
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 295,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_lotf_classic",
- "description": "ABINIT variable LOTF classic model for Glue model",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_pair_interaction_parameters",
+ "description": "Pair interactions parameters.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_tinker_number_of_defined_pair_interactions",
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 296,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_lotf_nitex",
- "description": "ABINIT variable LOTF number of iterations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_molecule_interaction_atom_to_atom_type_ref",
+ "description": "Reference to the atom type of each molecule interaction atoms.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
- "shape": []
+ "shape": [
+ "number_of_atoms_per_interaction"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 297,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_lotf_nneigx",
- "description": "ABINIT variable LOTF max number of neighbours",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_number_of_defined_molecule_pair_interactions",
+ "description": "Number of defined pair interactions within a molecule (L-J pairs).",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -176086,60 +174445,64 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 298,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_lotf_version",
- "description": "ABINIT variable LOTF version of MD algorithm",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_pair_molecule_interaction_parameters",
+ "description": "Molecule pair interactions parameters.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_defined_molecule_pair_interactions",
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 299,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_lpawu",
- "description": "ABINIT variable value of angular momentum L for PAW+U",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_pair_molecule_interaction_to_atom_type_ref",
+ "description": "Reference to the atom type for pair interactions within a molecule.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/3"
},
"shape": [
- "x_abinit_var_ntypat"
+ "x_tinker_number_of_defined_pair_interactions",
+ "number_of_atoms_per_interaction"
]
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 300,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_macro_uj",
- "description": "ABINIT variable Macro variable that activates the determination of the U and J\nparameter (for the PAW+U calculations)",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_version_date",
+ "description": "Program version date.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 301,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_magcon_lambda",
- "description": "ABINIT variable MAGnetization CONstraint LAMBDA parameter",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_parallel_task_nr",
+ "description": "Program task no.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -176148,104 +174511,82 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 302,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_magconon",
- "description": "ABINIT variable turn MAGnetization CONstraint ON",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_build_osarch",
+ "description": "Program Build OS/ARCH",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 303,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_max_ncpus",
- "description": "ABINIT variable MAXimum Number of CPUS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_output_created_by_user",
+ "description": "Output file creator",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 304,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_maxestep",
- "description": "ABINIT variable MAXimum Electric field STEP",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_most_severe_warning_level",
+ "description": "Highest tinker warning level in the run.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 305,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_maxnsym",
- "description": "ABINIT variable MAXimum Number of SYMetries",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_build_date",
+ "description": "Program Build date",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 306,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mband",
- "description": "ABINIT variable Maximum number of BANDs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_citation",
+ "description": "Program citations",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 307,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mbpt_sciss",
- "description": "ABINIT variable Many Body Perturbation Theory SCISSor operator",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_copyright",
+ "description": "Program copyright",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 308,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mdf_epsinf",
- "description": "ABINIT variable Model dielectric function, epsilon infinity",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_number_of_tasks",
+ "description": "Number of tasks in parallel program (MPI).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -176254,306 +174595,461 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 309,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mdtemp",
- "description": "ABINIT variable Molecular Dynamics Temperatures",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_module_version",
+ "description": "tinker program module version.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 310,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mdwall",
- "description": "ABINIT variable Molecular Dynamics WALL location",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_license",
+ "description": "tinker program license.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 311,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mem_test",
- "description": "ABINIT variable MEMory TEST",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_xlo_xhi",
+ "description": "test",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 312,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mep_mxstep",
- "description": "ABINIT variable Minimal Energy Path search: MaXimum allowed STEP size",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_data_file_store",
+ "description": "Filename of data file",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 313,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mep_solver",
- "description": "ABINIT variable Minimal Energy Path ordinary differential equation SOLVER",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_working_path",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 314,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mgfft",
- "description": "ABINIT variable Maximum of nGFFT",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_execution_host",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 315,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mgfftdg",
- "description": "ABINIT variable Maximum of nGFFT for the Double Grid",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_execution_path",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 316,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mixalch",
- "description": "ABINIT variable MIXing coefficients for ALCHemical potentials",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_module",
+ "description": "tmp",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_abinit_var_ntypalch",
- "x_abinit_var_npspalch"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 317,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_mpw",
- "description": "ABINIT variable Maximum number of Plane Waves",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_tinker_program_execution_date",
+ "description": "tmp",
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@@ -176577,13 +175070,10 @@
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@@ -176592,136 +175082,120 @@
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"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ndtset",
- "description": "ABINIT variable Number of DaTaSETs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_xtb_dumpstep_coords",
+ "description": "",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 343,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ndynimage",
- "description": "ABINIT variable Number of DYNamical IMAGEs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_xtb_h_atoms_mass",
+ "description": "",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "kilogram"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 344,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_neb_algo",
- "description": "ABINIT variable Nudged Elastic Band ALGOrithm",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_xtb_n_degrees_freedom",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -176807,476 +175267,470 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 345,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_neb_spring",
- "description": "ABINIT variable Nudged Elastic Band: SPRING constant",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_xtb_shake_bonds",
+ "description": "",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 346,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nelect",
- "description": "ABINIT variable Number of ELECTrons",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_xtb_berendsen",
+ "description": "",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "bool"
},
"shape": []
- },
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "packages",
+ "name": "databaseparsers.openkim.metainfo.openkim",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 347,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nfft",
- "description": "ABINIT variable Number of FFT points",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_build_date",
+ "description": "build date as string",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 348,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nfftdg",
- "description": "ABINIT variable Number of FFT points for the Double Grid",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_src_date",
+ "description": "date of last modification of the source as string",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 349,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nfreqim",
- "description": "ABINIT variable Number of FREQuencies along the IMaginary axis",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_inserted_on",
+ "description": "title for the property",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 350,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nfreqmidm",
- "description": "ABINIT variable Nth FREQuencey Moment of the Imaginary part of the Dielectric\nMatrix",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_property_id",
+ "description": "unique ID of the property",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 351,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nfreqre",
- "description": "ABINIT variable Number of FREQuencies along the REal axis",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_property_title",
+ "description": "title for the property",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 352,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nfreqsp",
- "description": "ABINIT variable Number of FREQuencies for the SPectral function",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_property_description",
+ "description": "title for the property",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 353,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ngfft",
- "description": "ABINIT variable Number of Grid points for Fast Fourier Transform",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_instance_id",
+ "description": "unique ID of the property",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 354,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ngfftdg",
- "description": "ABINIT variable Number of Grid points for Fast Fourier Transform : Double Grid",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_latest",
+ "description": "",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "bool"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 355,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ngkpt",
- "description": "ABINIT variable Number of Grid points for K PoinTs generation",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_meta",
+ "description": "openkim metadata",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
- "shape": [
- 3
- ]
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 356,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ngqpt",
- "description": "ABINIT variable Number of Grid pointsfor Q PoinTs generation",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_short_name",
+ "description": "short name defining the crystal",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": [
- 3
+ 1
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 357,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nimage",
- "description": "ABINIT variable Number of IMAGEs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_space_group",
+ "description": "short name defining the crystal",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": []
- },
+ "shape": [
+ 1
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Elastic",
+ "base_sections": [
+ "/packages/54/section_definitions/12"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 358,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nkpt",
- "description": "ABINIT variable Number of K - Points",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_excess",
+ "description": "total square numerical asymmetry of the calculated elastic constants",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [],
+ "unit": "pascal"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Phonon",
+ "base_sections": [
+ "/packages/54/section_definitions/10"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 359,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nkptgw",
- "description": "ABINIT variable Number of K-PoinTs for GW corrections",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_wave_number",
+ "description": "wave numbers for each k-point",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 360,
- "m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nkpthf",
- "description": "ABINIT variable Number of K - Points for Fock exact exchange",
- "categories": [
- "/packages/25/category_definitions/0"
+ "shape": [
+ "n_spin_channels",
+ "n_kpoints"
],
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "unit": "1 / meter"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Workflow",
+ "base_sections": [
+ "/packages/54/section_definitions/38"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 361,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nline",
- "description": "ABINIT variable Number of LINE minimisations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_property",
+ "description": "name of the property to be compared to nomad",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 362,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nloc_alg",
- "description": "ABINIT variable Non LOCal ALGorithm",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_nomad_rms_error",
+ "description": "root mean square difference of the openkim data with respect to nomad",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 363,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nloc_mem",
- "description": "ABINIT variable Non LOCal MEMOry",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_nomad_std",
+ "description": "standard deviation of the nomad data",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 364,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nnos",
- "description": "ABINIT variable Number of nose masses",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_openkim_n_nomad_data",
+ "description": "number of nomad entries with property corresponding to x_openkim_property",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
- },
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 26,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.abinit.metainfo.abinit",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_abinit_section_stress_tensor",
+ "description": "Section describing the stress tensor",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 365,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nnsclo",
- "description": "ABINIT variable Number of Non-Self Consistent LOops",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_stress_tensor_xx",
+ "description": "xx component of the stress tensor",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 366,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nnsclohf",
- "description": "ABINIT variable Number of Non-Self Consistent LOops for Fock exact exchange",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_stress_tensor_yy",
+ "description": "yy component of the stress tensor",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 367,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nobj",
- "description": "ABINIT variable Number of OBJects",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_stress_tensor_zz",
+ "description": "zz component of the stress tensor",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 368,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nomegasf",
- "description": "ABINIT variable Number of OMEGA to evaluate the Spectral Function",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_stress_tensor_zy",
+ "description": "zy component of the stress tensor",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 369,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
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- "description": "ABINIT variable Number of OMEGA(S) along the Imaginary axis",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_stress_tensor_zx",
+ "description": "zx component of the stress tensor",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 370,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nomegasrd",
- "description": "ABINIT variable Number of OMEGA to evaluate the Sigma Real axis Derivative",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_stress_tensor_yx",
+ "description": "yx component of the stress tensor",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_abinit_section_dataset_header",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 371,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_normpawu",
- "description": "ABINIT variable NORMalize atomic PAW+U projector",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_dataset_number",
+ "description": "Dataset number",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 372,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_noseinert",
- "description": "ABINIT variable NOSE thermostat INERTia factor",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_vprim_1",
+ "description": "Primitive axis 1",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 373,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_np_slk",
- "description": "ABINIT variable Number of mpi Processors used for ScaLapacK calls",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_vprim_2",
+ "description": "Primitive axis 2",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 374,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npband",
- "description": "ABINIT variable Number of Processors at the BAND level",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_vprim_3",
+ "description": "Primitive axis 3",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_abinit_section_var",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 375,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npfft",
- "description": "ABINIT variable Number of Processors at the FFT level",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_vardtset",
+ "description": "Variable dataset number",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -177285,238 +175739,224 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 376,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nphf",
- "description": "ABINIT variable Number of Processors for Fock exact exchange",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_varname",
+ "description": "Variable name",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 377,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npimage",
- "description": "ABINIT variable Number of Processors at the IMAGE level",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_varvalue",
+ "description": "Variable value",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 378,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npkpt",
- "description": "ABINIT variable Number of Processors at the K-Point Level",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_vartruncation",
+ "description": "Variable truncation length",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 379,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nppert",
- "description": "ABINIT variable Number of Processors at the PERTurbation level",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_parallel_compilation",
+ "description": "Parallel or sequential compilation",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 380,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npsp",
- "description": "ABINIT variable Number of PSeudoPotentials",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_start_date",
+ "description": "Start date as string",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 381,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npspalch",
- "description": "ABINIT variable Number of PSeudoPotentials that are \"ALCHemical\"",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_start_time",
+ "description": "Start time as string",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 382,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npspinor",
- "description": "ABINIT variable Number of Processors at the SPINOR level",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_input_file",
+ "description": "Input file name",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 383,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npulayit",
- "description": "ABINIT variable Number of PULAY ITerations for SC mixing",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_output_file",
+ "description": "Output file name",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 384,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npvel",
- "description": "ABINIT variable Number of Particle VELocities",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_input_files_root",
+ "description": "Root for input files",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 385,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npweps",
- "description": "ABINIT variable Number of PlaneWaves for EPSilon (the dielectric matrix)",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_output_files_root",
+ "description": "Root for output files",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 386,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npwkss",
- "description": "ABINIT variable Number of PlaneWaves in the KSS file",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_total_cpu_time",
+ "description": "Total CPU time",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 387,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npwsigx",
- "description": "ABINIT variable Number of PlaneWaves for SIGma eXchange",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_total_wallclock_time",
+ "description": "Total wallclock time",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 388,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_npwwfn",
- "description": "ABINIT variable Number of PlaneWaves for WaveFunctioNs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_completed",
+ "description": "Message that the calculation was completed",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_abinit_section_var",
+ "sub_section": "/packages/26/section_definitions/2",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 389,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nqpt",
- "description": "ABINIT variable Number of Q - POINTs",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_tolvrs",
+ "description": "`TOLerance on the potential V(r) ReSidual`:\nSets a tolerance for potential residual that, when reached, will cause\none SCF cycle to stop (and ions to be moved). If set to zero, this\nstopping condition is ignored. Instead, refer to other tolerances, such\nas toldfe, tolwfr.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 390,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nqptdm",
- "description": "ABINIT variable Number of Q-PoinTs for the Dielectric Matrix",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_tolwfr",
+ "description": "TOLerance on WaveFunction squared Residual:\nSpecifies the threshold on WaveFunction squared Residuals;\nit gives a convergence tolerance for the largest squared residual\nfor any given band.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 391,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nscforder",
- "description": "ABINIT variable SCaling Function ORDER",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_istwfk",
+ "description": "Integer for choice of STorage of WaveFunction at each k point;\nControls the way the wavefunction for each k-point is stored inside ABINIT,\nin reciprocal space, according to time-reversal symmetry properties.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -177525,319 +175965,337 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 392,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nshiftk",
- "description": "ABINIT variable Number of SHIFTs for K point grids",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_iscf",
+ "description": "ABINIT variable Integer for Self-Consistent-Field cycles",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 393,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nshiftq",
- "description": "ABINIT variable Number of SHIFTs for Q point grids",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_atom_xcart_final",
+ "description": "Cartesian coordinates of an atom at the end of the dataset",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 394,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nspden",
- "description": "ABINIT variable Number of SPin-DENsity components",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_atom_xcart",
+ "description": "Cartesian coordinates of an atom at the end of a single configuration calculation",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 395,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nspinor",
- "description": "ABINIT variable Number of SPINORial components of the wavefunctions",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_magnetisation",
+ "description": "Total magnetisation.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 396,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nsppol",
- "description": "ABINIT variable Number of SPin POLarization",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_fermi_energy",
+ "description": "Fermi energy.",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 397,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nstep",
- "description": "ABINIT variable Number of (non-)self-consistent field STEPS",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_single_configuration_calculation_converged",
+ "description": "Determines whether a single configuration calculation is converged.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 398,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nsym",
- "description": "ABINIT variable Number of SYMmetry operations",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_atom_force",
+ "description": "Force acting on an atom at the end of a single configuration calculation",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 399,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ntime",
- "description": "ABINIT variable Number of TIME steps",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_atom_force_final",
+ "description": "Force acting on an atom at the end of the dataset",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 400,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ntimimage",
- "description": "ABINIT variable Number of TIME steps for IMAGE propagation",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_ewald",
+ "description": "Ewald energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 401,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ntypalch",
- "description": "ABINIT variable Number of TYPe of atoms that are \"ALCHemical\"",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_psp_core",
+ "description": "Pseudopotential core energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 402,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ntypat",
- "description": "ABINIT variable Number of TYPEs of atoms",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_psp_local",
+ "description": "Local pseudopotential energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 403,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ntyppure",
- "description": "ABINIT variable Number of TYPe of atoms that are \"PURe\"",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_psp_nonlocal",
+ "description": "Non-local pseudopotential energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 404,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nucdipmom",
- "description": "ABINIT variable NUClear DIPole MOMents",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_internal",
+ "description": "Internal energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_abinit_var_natom",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 405,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_nwfshist",
- "description": "ABINIT variable Number of WaveFunctionS HISTory",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_ktentropy",
+ "description": "-kT*entropy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 406,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objaat",
- "description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_energy_band",
+ "description": "Band energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- "x_abinit_var_objan"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 407,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objaax",
- "description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_unit_cell_volume",
+ "description": "Unit cell volume",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "atomic_unit_of_length"
- },
+ "unit": "meter ** 3"
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_abinit_section_stress_tensor",
+ "sub_section": "/packages/26/section_definitions/0",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_abinit_section_dataset",
+ "base_sections": [
+ "/packages/27/section_definitions/1"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 408,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objan",
- "description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_geometry_optimization_converged",
+ "description": "Determines whether a geometry optimization is converged.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 409,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objarf",
- "description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
- "categories": [
- "/packages/25/category_definitions/0"
- ],
+ "name": "x_abinit_eig_filename",
+ "description": "Name of file where the eigenvalues were written to.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_abinit_section_dataset_header",
+ "sub_section": "/packages/26/section_definitions/1",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.abinit.metainfo.abinit_autogenerated",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_abinit_section_input",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 410,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objaro",
- "description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
+ "name": "x_abinit_var_accuracy",
+ "description": "ABINIT variable ACCURACY",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 411,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objatr",
- "description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
+ "name": "x_abinit_var_acell",
+ "description": "ABINIT variable CELL lattice vector scaling",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ 3
+ ],
"unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 412,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objbat",
- "description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
+ "name": "x_abinit_var_adpimd",
+ "description": "ABINIT variable ADiabatic Path-Integral Molecular Dynamics",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -177847,106 +176305,112 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 413,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objbax",
- "description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
+ "name": "x_abinit_var_adpimd_gamma",
+ "description": "ABINIT variable ADiabatic Path-Integral Molecular Dynamics: GAMMA factor",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 414,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objbn",
- "description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
+ "name": "x_abinit_var_algalch",
+ "description": "ABINIT variable ALGorithm for generating ALCHemical pseudopotentials",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ntypalch"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 415,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objbrf",
- "description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
+ "name": "x_abinit_var_amu",
+ "description": "ABINIT variable Atomic Mass Units",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ntypat"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 416,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objbro",
- "description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
+ "name": "x_abinit_var_angdeg",
+ "description": "ABINIT variable ANGles in DEGrees",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 417,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_objbtr",
- "description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
+ "name": "x_abinit_var_asr",
+ "description": "ABINIT variable Acoustic Sum Rule",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 418,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_occ",
- "description": "ABINIT variable OCCupation numbers",
+ "name": "x_abinit_var_atvshift",
+ "description": "ABINIT variable ATomic potential (V) energy SHIFTs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "sum(x_abinit_var_nband)"
+ "x_abinit_var_natom",
+ "x_abinit_var_nsppol",
+ "x_abinit_var_natvshift"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 419,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_occopt",
- "description": "ABINIT variable OCCupation OPTion",
+ "name": "x_abinit_var_autoparal",
+ "description": "ABINIT variable AUTOmatisation of the PARALlelism",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -177956,59 +176420,59 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 420,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_omegasimax",
- "description": "ABINIT variable OMEGA to evaluate Sigma along the Imaginary axis D: MAXimal value",
+ "name": "x_abinit_var_awtr",
+ "description": "ABINIT variable evaluate the Adler-Wiser expression of $\\chi^{0}_{KS}$ assuming\nTime-Reversal",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 421,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_omegasrdmax",
- "description": "ABINIT variable OMEGA to evaluate the Sigma Real axis Derivative : MAXimal value",
+ "name": "x_abinit_var_bandpp",
+ "description": "ABINIT variable BAND Per Processor",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 422,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_optcell",
- "description": "ABINIT variable OPTimize the CELL shape and dimensions",
+ "name": "x_abinit_var_bdberry",
+ "description": "ABINIT variable BanD limits for BERRY phase",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 4
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 423,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_optdriver",
- "description": "ABINIT variable OPTions for the DRIVER",
+ "name": "x_abinit_var_bdeigrf",
+ "description": "ABINIT variable BanD for second-order EIGenvalues from Response-Function",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178018,27 +176482,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 424,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_optforces",
- "description": "ABINIT variable OPTions for the calculation of FORCES",
+ "name": "x_abinit_var_bdgw",
+ "description": "ABINIT variable BanDs for GW calculation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nsppol",
+ "x_abinit_var_nkptgw",
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 425,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_optnlxccc",
- "description": "ABINIT variable OPTion for the calculation of Non-Linear eXchange-Correlation Core\nCorrection",
+ "name": "x_abinit_var_berryopt",
+ "description": "ABINIT variable BERRY phase OPTions",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178048,12 +176516,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 426,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_optstress",
- "description": "ABINIT variable OPTion for the computation of STRess",
+ "name": "x_abinit_var_berrysav",
+ "description": "ABINIT variable BERRY SAVe",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178063,12 +176531,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 427,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ortalg",
- "description": "ABINIT variable ORThogonalisation ALGorithm",
+ "name": "x_abinit_var_berrystep",
+ "description": "ABINIT variable BERRY phase : multiple STEP",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178078,72 +176546,76 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 428,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_papiopt",
- "description": "ABINIT variable PAPI OPTion",
+ "name": "x_abinit_var_bfield",
+ "description": "ABINIT variable finite B FIELD calculation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 429,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_paral_atom",
- "description": "ABINIT variable activate PARALelization over (paw) ATOMic sites",
+ "name": "x_abinit_var_bmass",
+ "description": "ABINIT variable Barostat MASS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 430,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_paral_kgb",
- "description": "ABINIT variable activate PARALelization over K-point, G-vectors and Bands",
+ "name": "x_abinit_var_boxcenter",
+ "description": "ABINIT variable BOX CENTER",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 431,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_paral_rf",
- "description": "ABINIT variable activate PARALlelization over Response Function perturbations",
+ "name": "x_abinit_var_boxcutmin",
+ "description": "ABINIT variable BOX CUT-off MINimum",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 432,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawcpxocc",
- "description": "ABINIT variable PAW - use ComPleX rhoij OCCupancies",
+ "name": "x_abinit_var_brvltt",
+ "description": "ABINIT variable BRaVais LaTTice type",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178153,12 +176625,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 433,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawcross",
- "description": "ABINIT variable PAW - add CROSS term in oscillator strengths",
+ "name": "x_abinit_var_bs_algorithm",
+ "description": "ABINIT variable Bethe-Salpeter ALGORITHM",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178168,28 +176640,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 434,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawecutdg",
- "description": "ABINIT variable PAW - Energy CUToff for the Double Grid",
+ "name": "x_abinit_var_bs_calctype",
+ "description": "ABINIT variable Bethe-Salpeter CALCulation TYPE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 435,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawfatbnd",
- "description": "ABINIT variable PAW: print band structure in the FAT-BaND representation",
+ "name": "x_abinit_var_bs_coulomb_term",
+ "description": "ABINIT variable Bethe-Salpeter COULOMB TERM",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178199,12 +176670,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 436,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawlcutd",
- "description": "ABINIT variable PAW - L angular momentum used to CUT the development in moments of\nthe Densitites",
+ "name": "x_abinit_var_bs_coupling",
+ "description": "ABINIT variable Bethe-Salpeter COUPLING",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178214,27 +176685,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 437,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawlmix",
- "description": "ABINIT variable PAW - maximum L used in the spherical part MIXing",
+ "name": "x_abinit_var_bs_eh_cutoff",
+ "description": "ABINIT variable Bethe-Salpeter Electron-Hole CUTOFF",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 438,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawmixdg",
- "description": "ABINIT variable PAW - MIXing is done (or not) on the (fine) Double Grid",
+ "name": "x_abinit_var_bs_exchange_term",
+ "description": "ABINIT variable Bethe-Salpeter EXCHANGE TERM",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178244,27 +176717,30 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 439,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawnhatxc",
- "description": "ABINIT variable PAW - Flag for exact computation of gradients of NHAT density in\neXchange-Correlation.",
+ "name": "x_abinit_var_bs_freq_mesh",
+ "description": "ABINIT variable Bethe-Salpeter FREQuency MESH",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 440,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawnphi",
- "description": "ABINIT variable PAW - Number of PHI angles used to discretize the sphere around\neach atom.",
+ "name": "x_abinit_var_bs_hayd_term",
+ "description": "ABINIT variable Bethe-Salpeter HAYdock TERMinator",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178274,12 +176750,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 441,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawntheta",
- "description": "ABINIT variable PAW - Number of THETA angles used to discretize the sphere around\neach atom.",
+ "name": "x_abinit_var_bs_haydock_niter",
+ "description": "ABINIT variable Bethe-Salpeter HAYDOCK Number of Iterations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178289,72 +176765,76 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 442,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawnzlm",
- "description": "ABINIT variable PAW - only compute Non-Zero LM-moments of the contributions to the\ndensity from the spheres",
+ "name": "x_abinit_var_bs_haydock_tol",
+ "description": "ABINIT variable Bethe-Salpeter HAYDOCK TOLerance",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 443,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawoptmix",
- "description": "ABINIT variable PAW - OPTion for the MIXing of the spherical part",
+ "name": "x_abinit_var_bs_interp_kmult",
+ "description": "ABINIT variable Bethe-Salpeter INTERPolation K-point MULTiplication factors",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 444,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawoptosc",
- "description": "ABINIT variable PAW - OPTion for the computation of the OSCillator matrix elements",
+ "name": "x_abinit_var_bs_interp_m3_width",
+ "description": "ABINIT variable Bethe-Salpeter INTERPolation Method3 WIDTH",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 445,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawovlp",
- "description": "ABINIT variable PAW - spheres OVerLap allowed (in percentage)",
+ "name": "x_abinit_var_bs_interp_method",
+ "description": "ABINIT variable Bethe-Salpeter INTERPolation METHOD",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 446,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawprt_b",
- "description": "ABINIT variable PAW print band",
+ "name": "x_abinit_var_bs_interp_mode",
+ "description": "ABINIT variable Bethe-Salpeter INTERPolation MODE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178364,12 +176844,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 447,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawprt_k",
- "description": "ABINIT variable PAW print k-point",
+ "name": "x_abinit_var_bs_interp_prep",
+ "description": "ABINIT variable Bethe-Salpeter INTERPolation PREParation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178379,12 +176859,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 448,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawprtden",
- "description": "ABINIT variable PAW: PRinT total physical electron DENsity",
+ "name": "x_abinit_var_bs_interp_rl_nb",
+ "description": "ABINIT variable Bethe-Salpeter INTERPolation Rohlfing & Louie NeighBour",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178394,27 +176874,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 449,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawprtdos",
- "description": "ABINIT variable PAW: PRinT partial DOS contributions",
+ "name": "x_abinit_var_bs_loband",
+ "description": "ABINIT variable Bethe-Salpeter Lowest Occupied BAND",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nsppol"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 450,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawprtvol",
- "description": "ABINIT variable PAW: PRinT VOLume",
+ "name": "x_abinit_var_bs_nstates",
+ "description": "ABINIT variable Bethe-Salpeter Number of States",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178424,12 +176906,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 451,
+ "m_parent_index": 41,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawprtwf",
- "description": "ABINIT variable PAW: PRinT WaveFunctions",
+ "name": "x_abinit_var_builtintest",
+ "description": "ABINIT variable BUIT-IN TEST number",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178439,27 +176921,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 452,
+ "m_parent_index": 42,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawspnorb",
- "description": "ABINIT variable PAW - option for SPiN-ORBit coupling",
+ "name": "x_abinit_var_bxctmindg",
+ "description": "ABINIT variable BoX CuT-off MINimum for the Double Grid (PAW)",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 453,
+ "m_parent_index": 43,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawstgylm",
- "description": "ABINIT variable PAW - option for the STorage of G_l(r).YLM(r)",
+ "name": "x_abinit_var_cd_customnimfrqs",
+ "description": "ABINIT variable Contour Deformation Custom Imaginary Frequencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178469,12 +176951,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 454,
+ "m_parent_index": 44,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawsushat",
- "description": "ABINIT variable PAW - SUSceptibility, inclusion of HAT (compensation charge)\ncontribution",
+ "name": "x_abinit_var_cd_frqim_method",
+ "description": "ABINIT variable Contour Deformation Imaginary Frequency integration Method",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178484,12 +176966,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 455,
+ "m_parent_index": 45,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawujat",
- "description": "ABINIT variable PAW+macro_UJ, ATom number",
+ "name": "x_abinit_var_cd_full_grid",
+ "description": "ABINIT variable Contour Deformation Full Grid in complex plane",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178499,72 +176981,78 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 456,
+ "m_parent_index": 46,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawujrad",
- "description": "ABINIT variable PAW+macro_UJ, sphere RADius",
+ "name": "x_abinit_var_cd_halfway_freq",
+ "description": "ABINIT variable Contour Deformation tangent grid Halfway Frequency",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 457,
+ "m_parent_index": 47,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawujv",
- "description": "ABINIT variable PAW+macro_UJ, potential shift (V)",
+ "name": "x_abinit_var_cd_imfrqs",
+ "description": "ABINIT variable Contour Deformation Imaginary Frequencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_cd_customnimfrqs"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 458,
+ "m_parent_index": 48,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawusecp",
- "description": "ABINIT variable PAW - option for the USE of CPrj in memory (cprj=WF projected with\nNL projector)",
+ "name": "x_abinit_var_cd_max_freq",
+ "description": "ABINIT variable Contour Deformation grid Maximum Frequency",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 459,
+ "m_parent_index": 49,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pawxcdev",
- "description": "ABINIT variable PAW - choice for eXchange-Correlation DEVelopment (spherical part)",
+ "name": "x_abinit_var_cd_subset_freq",
+ "description": "ABINIT variable Contour Deformation grid calculate Subset of Frequencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 460,
+ "m_parent_index": 50,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_intmeth",
- "description": "ABINIT variable PHonon: INTegration METHod",
+ "name": "x_abinit_var_cgtyphf",
+ "description": "ABINIT variable Conjugate Gradient TYpe used for Hartree Fock exact exchange",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178574,44 +177062,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 461,
+ "m_parent_index": 51,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_ndivsm",
- "description": "ABINIT variable PHonon: number of divisions for sampling the smallest segment",
+ "name": "x_abinit_var_charge",
+ "description": "ABINIT variable CHARGE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 462,
+ "m_parent_index": 52,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_ngqpt",
- "description": "ABINIT variable PHonon: Number of Grid points for Q-PoinT mesh.",
+ "name": "x_abinit_var_chkexit",
+ "description": "ABINIT variable CHecK whether the user want to EXIT",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 463,
+ "m_parent_index": 53,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_nqpath",
- "description": "ABINIT variable PHonon: numer of Q-points defining the PATH",
+ "name": "x_abinit_var_chkprim",
+ "description": "ABINIT variable CHecK whether the cell is PRIMitive",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178621,12 +177107,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 464,
+ "m_parent_index": 54,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_nqshift",
- "description": "ABINIT variable PHonons: Number of q-SHIFTs",
+ "name": "x_abinit_var_chksymbreak",
+ "description": "ABINIT variable CHecK SYMmetry BREAKing",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178636,127 +177122,121 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 465,
+ "m_parent_index": 55,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_qpath",
- "description": "ABINIT variable Phonon: Q-PATH",
+ "name": "x_abinit_var_chneut",
+ "description": "ABINIT variable CHarge NEUTrality treatment",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_ph_nqpath",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 466,
+ "m_parent_index": 56,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_qshift",
- "description": "ABINIT variable PHONONS: Q-SHIFTs for mesh.",
+ "name": "x_abinit_var_cineb_start",
+ "description": "ABINIT variable Climbing-Image Nudged Elastic Band: STARTing iteration",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_ph_nqshift",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 467,
+ "m_parent_index": 57,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_smear",
- "description": "ABINIT variable PHonon: SMEARing factor",
+ "name": "x_abinit_var_cpuh",
+ "description": "ABINIT variable CPU time limit in Hours",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 468,
+ "m_parent_index": 58,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ph_wstep",
- "description": "ABINIT variable PHonons: frequency STEP.",
+ "name": "x_abinit_var_cpum",
+ "description": "ABINIT variable CPU time limit in Minutes",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 469,
+ "m_parent_index": 59,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pimass",
- "description": "ABINIT variable Path Integral fictitious MASSes",
+ "name": "x_abinit_var_cpus",
+ "description": "ABINIT variable CPU time limit in seconds",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 470,
+ "m_parent_index": 60,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pitransform",
- "description": "ABINIT variable Path Integral coordinate TRANSFORMation",
+ "name": "x_abinit_var_d3e_pert1_atpol",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: limits of ATomic\nPOLarisations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 471,
+ "m_parent_index": 61,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_bandf",
- "description": "ABINIT variable Projected Local Orbital WANnier functions Initial BAND",
+ "name": "x_abinit_var_d3e_pert1_dir",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: DIRections",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 472,
+ "m_parent_index": 62,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_bandi",
- "description": "ABINIT variable Projected Local Orbital WANnier functions Initial BAND",
+ "name": "x_abinit_var_d3e_pert1_elfd",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: ELectric FielD",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178766,12 +177246,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 473,
+ "m_parent_index": 63,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_compute",
- "description": "ABINIT variable Projected Local Orbital WANnier functions COMPUTATION",
+ "name": "x_abinit_var_d3e_pert1_phon",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 1: PHONons",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178781,62 +177261,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 474,
+ "m_parent_index": 64,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_iatom",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, ATOM Index",
+ "name": "x_abinit_var_d3e_pert2_atpol",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: limits of ATomic\nPOLarisations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 475,
+ "m_parent_index": 65,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_it",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, Index of Translation.",
+ "name": "x_abinit_var_d3e_pert2_dir",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: DIRections",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": [
- "x_abinit_var_plowan_nt",
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 476,
+ "m_parent_index": 66,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_lcalc",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, L values to use for\nCALCulation",
+ "name": "x_abinit_var_d3e_pert2_elfd",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: ELectric FielD",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "sum(x_abinit_var_plowan_nbl)"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 477,
+ "m_parent_index": 67,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_natom",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, Number of ATOMs",
+ "name": "x_abinit_var_d3e_pert2_phon",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 2: PHONons",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178846,61 +177325,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 478,
+ "m_parent_index": 68,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_nbl",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, NumBer of L values",
+ "name": "x_abinit_var_d3e_pert3_atpol",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: limits of ATomic\nPOLarisations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": [
- "x_abinit_var_plowan_natom"
+ 2
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 479,
+ "m_parent_index": 69,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_nt",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, Number of Translation\non which the real space values ofenergy are computed",
+ "name": "x_abinit_var_d3e_pert3_dir",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: DIRections",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 480,
+ "m_parent_index": 70,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_projcalc",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, PROJectors values to\nuse for CALCulation",
+ "name": "x_abinit_var_d3e_pert3_elfd",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: ELectric FielD",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "sum(x_abinit_var_plowan_nbl)"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 481,
+ "m_parent_index": 71,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_plowan_realspace",
- "description": "ABINIT variable Projected Local Orbital WANnier functions, activate REAL SPACE\ncalculation.",
+ "name": "x_abinit_var_d3e_pert3_phon",
+ "description": "ABINIT variable 3rd Derivative of Energy, mixed PERTurbation 3: PHONons",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178910,44 +177389,44 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 482,
+ "m_parent_index": 72,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_polcen",
- "description": "ABINIT variable POLarization for Centrosymmetric geometry",
+ "name": "x_abinit_var_ddamp",
+ "description": "ABINIT variable electric Displacement field DAMPing parameter",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 483,
+ "m_parent_index": 73,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_posdoppler",
- "description": "ABINIT variable POSitron computation of DOPPLER broadening",
+ "name": "x_abinit_var_ddb_ngqpt",
+ "description": "ABINIT variable Derivative DatabBase: Number of Grid points for Q-PoinTs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 484,
+ "m_parent_index": 74,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_positron",
- "description": "ABINIT variable POSITRON calculation",
+ "name": "x_abinit_var_delayperm",
+ "description": "ABINIT variable DELAY between trials to PERMUTE atoms",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178957,12 +177436,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 485,
+ "m_parent_index": 75,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_posnstep",
- "description": "ABINIT variable POSitron calculation: max. Number of STEPs for the two-component\nDFT",
+ "name": "x_abinit_var_densfor_pred",
+ "description": "ABINIT variable DENSity and FORces PREDictor",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -178972,58 +177451,62 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 486,
+ "m_parent_index": 76,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_posocc",
- "description": "ABINIT variable POSitron calculation: OCCupation number for the positron",
+ "name": "x_abinit_var_densty",
+ "description": "ABINIT variable initial DENSity for each TYpe of atom",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ntypat"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 487,
+ "m_parent_index": 77,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_postoldfe",
- "description": "ABINIT variable POSITRON calculation: TOLerance on the DiFference of total Energy",
+ "name": "x_abinit_var_dfield",
+ "description": "ABINIT variable Displacement FIELD",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "hartree"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 488,
+ "m_parent_index": 78,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_postoldff",
- "description": "ABINIT variable POSitron calculation: TOLerance on the DiFference of Forces",
+ "name": "x_abinit_var_dfpt_sciss",
+ "description": "ABINIT variable DFPT SCISSor operator",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 489,
+ "m_parent_index": 79,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ppmfrq",
- "description": "ABINIT variable Plasmon Pole Model FReQuency",
+ "name": "x_abinit_var_diecut",
+ "description": "ABINIT variable DIElectric matrix Energy CUToff",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179034,102 +177517,103 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 490,
+ "m_parent_index": 80,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ppmodel",
- "description": "ABINIT variable Plasmon Pole MODEL",
+ "name": "x_abinit_var_diegap",
+ "description": "ABINIT variable DIElectric matrix GAP",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 491,
+ "m_parent_index": 81,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prepanl",
- "description": "ABINIT variable PREPAre Non-Linear response calculation",
+ "name": "x_abinit_var_dielam",
+ "description": "ABINIT variable DIElectric matrix LAMbda",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 492,
+ "m_parent_index": 82,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prepgkk",
- "description": "ABINIT variable PREPAre GKK calculation",
+ "name": "x_abinit_var_dielng",
+ "description": "ABINIT variable model DIElectric screening LeNGth",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 493,
+ "m_parent_index": 83,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prepscphon",
- "description": "ABINIT variable PREPare Self-Consistent PHONon calculation",
+ "name": "x_abinit_var_diemac",
+ "description": "ABINIT variable model DIElectric MACroscopic constant",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 494,
+ "m_parent_index": 84,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prt1dm",
- "description": "ABINIT variable PRinT 1-DiMensional potential and density",
+ "name": "x_abinit_var_diemix",
+ "description": "ABINIT variable model DIElectric MIXing factor",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 495,
+ "m_parent_index": 85,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtatlist",
- "description": "ABINIT variable PRinT by ATom LIST of ATom",
+ "name": "x_abinit_var_diemixmag",
+ "description": "ABINIT variable model DIElectric MIXing factor for the MAGgnetization",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 496,
+ "m_parent_index": 86,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtbbb",
- "description": "ABINIT variable PRinT Band-By-Band decomposition",
+ "name": "x_abinit_var_diismemory",
+ "description": "ABINIT variable Direct Inversion in the Iterative Subspace MEMORY",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179139,27 +177623,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 497,
+ "m_parent_index": 87,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtbltztrp",
- "description": "ABINIT variable PRinT output for BoLTZTRaP code",
+ "name": "x_abinit_var_dilatmx",
+ "description": "ABINIT variable DILATation : MaXimal value",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 498,
+ "m_parent_index": 88,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtcif",
- "description": "ABINIT variable PRinT Crystallographic Information File",
+ "name": "x_abinit_var_dipdip",
+ "description": "ABINIT variable DIPole-DIPole interaction",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179169,27 +177653,32 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 499,
+ "m_parent_index": 89,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtden",
- "description": "ABINIT variable PRinT the DENsity",
+ "name": "x_abinit_var_dmatpawu",
+ "description": "ABINIT variable initial Density MATrix for PAW+U",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natpawu",
+ "max(x_abinit_var_nsppol, x_abinit_var_nspinor)",
+ "2*max(x_abinit_var_lpawu)+1",
+ "2*max(x_abinit_var_lpawu)+1"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 500,
+ "m_parent_index": 90,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtdensph",
- "description": "ABINIT variable PRinT integral of DENsity inside atomic SPHeres",
+ "name": "x_abinit_var_dmatpuopt",
+ "description": "ABINIT variable Density MATrix for PAW+U OPTion",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179199,12 +177688,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 501,
+ "m_parent_index": 91,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtdipole",
- "description": "ABINIT variable PRinT DIPOLE",
+ "name": "x_abinit_var_dmatudiag",
+ "description": "ABINIT variable Density MATrix for paw+U, DIAGonalization",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179214,12 +177703,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 502,
+ "m_parent_index": 92,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtdos",
- "description": "ABINIT variable PRinT the Density Of States",
+ "name": "x_abinit_var_dmft_dc",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Double Counting",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179229,12 +177718,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 503,
+ "m_parent_index": 93,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtdosm",
- "description": "ABINIT variable PRinT the Density Of States with M decomposition",
+ "name": "x_abinit_var_dmft_entropy",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: ENTROPY",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179244,12 +177733,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 504,
+ "m_parent_index": 94,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtefg",
- "description": "ABINIT variable PRint Electric Field Gradient",
+ "name": "x_abinit_var_dmft_iter",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: number of ITERation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179259,27 +177748,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 505,
+ "m_parent_index": 95,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prteig",
- "description": "ABINIT variable PRinT EIGenenergies",
+ "name": "x_abinit_var_dmft_mxsf",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: MiXing parameter for the SelF energy",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 506,
+ "m_parent_index": 96,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtelf",
- "description": "ABINIT variable PRinT Electron Localization Function (ELF)",
+ "name": "x_abinit_var_dmft_nlambda",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Number of LAMBDA points",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179289,12 +177778,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 507,
+ "m_parent_index": 97,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtfc",
- "description": "ABINIT variable PRinT Fermi Contact term",
+ "name": "x_abinit_var_dmft_nwli",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the\nLInear mesh",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179304,12 +177793,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 508,
+ "m_parent_index": 98,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtfsurf",
- "description": "ABINIT variable PRinT Fermi SURFace file",
+ "name": "x_abinit_var_dmft_nwlo",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Number of frequency omega (W) in the\nlog mesh",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179319,12 +177808,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 509,
+ "m_parent_index": 99,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtgden",
- "description": "ABINIT variable PRinT the Gradient of electron DENsity",
+ "name": "x_abinit_var_dmft_read_occnd",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Read Occupations (Non Diagonal)",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179334,12 +177823,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 510,
+ "m_parent_index": 100,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtgeo",
- "description": "ABINIT variable PRinT the GEOmetry analysis",
+ "name": "x_abinit_var_dmft_rslf",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Read SeLF energy",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179349,27 +177838,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 511,
+ "m_parent_index": 101,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtgkk",
- "description": "ABINIT variable PRinT the GKK matrix elements file",
+ "name": "x_abinit_var_dmft_solv",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: choice of SOLVer",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 512,
+ "m_parent_index": 102,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtgsr",
- "description": "ABINIT variable PRinT the GSR file",
+ "name": "x_abinit_var_dmft_t2g",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: t2g orbitals",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179379,27 +177868,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 513,
+ "m_parent_index": 103,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtkden",
- "description": "ABINIT variable PRinT the Kinetic energy DENsity",
+ "name": "x_abinit_var_dmft_tollc",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Tolerance on Local Charge for\nconvergence of the DMFT loop",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 514,
+ "m_parent_index": 104,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtkpt",
- "description": "ABINIT variable PRinT the K-PoinTs sets",
+ "name": "x_abinit_var_dmftbandf",
+ "description": "ABINIT variable Dynamical Mean Field Theory: BAND: Final",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179409,12 +177898,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 515,
+ "m_parent_index": 105,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtlden",
- "description": "ABINIT variable PRinT the Laplacian of electron DENsity",
+ "name": "x_abinit_var_dmftbandi",
+ "description": "ABINIT variable Dynamical Mean Field Theory: BAND: Initial",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179424,12 +177913,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 516,
+ "m_parent_index": 106,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtnabla",
- "description": "ABINIT variable PRint NABLA",
+ "name": "x_abinit_var_dmftcheck",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: CHECKs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179439,12 +177928,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 517,
+ "m_parent_index": 107,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtnest",
- "description": "ABINIT variable PRinT NESTing function",
+ "name": "x_abinit_var_dmftctqmc_basis",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nbasis",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179454,12 +177943,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 518,
+ "m_parent_index": 108,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtposcar",
- "description": "ABINIT variable PRinT POSCAR file",
+ "name": "x_abinit_var_dmftctqmc_check",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\ncheck",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179469,12 +177958,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 519,
+ "m_parent_index": 109,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtpot",
- "description": "ABINIT variable PRinT V_XC",
+ "name": "x_abinit_var_dmftctqmc_correl",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nCORRelations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179484,12 +177973,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 520,
+ "m_parent_index": 110,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtpsps",
- "description": "ABINIT variable PRint the PSPS file",
+ "name": "x_abinit_var_dmftctqmc_gmove",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nGlobal MOVEs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179499,12 +177988,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 521,
+ "m_parent_index": 111,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtspcur",
- "description": "ABINIT variable PRinT the SPin CURrent density",
+ "name": "x_abinit_var_dmftctqmc_grnns",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nGReeNs NoiSe",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179514,12 +178003,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 522,
+ "m_parent_index": 112,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtstm",
- "description": "ABINIT variable PRinT the STM density",
+ "name": "x_abinit_var_dmftctqmc_meas",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMEASurements",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179529,12 +178018,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 523,
+ "m_parent_index": 113,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtsuscep",
- "description": "ABINIT variable PRinT the SUSCEPtibility file (the irreducible polarizability)",
+ "name": "x_abinit_var_dmftctqmc_mov",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMOVie",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179544,12 +178033,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 524,
+ "m_parent_index": 114,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvclmb",
- "description": "ABINIT variable PRinT V CouLoMB",
+ "name": "x_abinit_var_dmftctqmc_mrka",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nMARKov Analysis",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179559,12 +178048,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 525,
+ "m_parent_index": 115,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvdw",
- "description": "ABINIT variable PRinT Van Der Waals file",
+ "name": "x_abinit_var_dmftctqmc_order",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Continuous Time Quantum Monte Carlo\nperturbation ORDER",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179574,12 +178063,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 526,
+ "m_parent_index": 116,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvha",
- "description": "ABINIT variable PRinT V_HArtree",
+ "name": "x_abinit_var_dmftqmc_l",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo time sLices",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179589,27 +178078,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 527,
+ "m_parent_index": 117,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvhxc",
- "description": "ABINIT variable PRinT V_HXC",
+ "name": "x_abinit_var_dmftqmc_n",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo sweeps",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 528,
+ "m_parent_index": 118,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvol",
- "description": "ABINIT variable PRinT VOLume",
+ "name": "x_abinit_var_dmftqmc_seed",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo seed",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179619,12 +178108,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 529,
+ "m_parent_index": 119,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvolimg",
- "description": "ABINIT variable PRinT VOLume for IMaGes",
+ "name": "x_abinit_var_dmftqmc_therm",
+ "description": "ABINIT variable Dynamical Mean Fied Theory: Quantum Monte Carlo THERMalization",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179634,237 +178123,235 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 530,
+ "m_parent_index": 120,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvpsp",
- "description": "ABINIT variable PRinT V_PSeudoPotential",
+ "name": "x_abinit_var_dosdeltae",
+ "description": "ABINIT variable DOS Delta in Energy",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 531,
+ "m_parent_index": 121,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtvxc",
- "description": "ABINIT variable PRinT V_XC",
+ "name": "x_abinit_var_dtion",
+ "description": "ABINIT variable Delta Time for IONs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 532,
+ "m_parent_index": 122,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtwant",
- "description": "ABINIT variable PRinT WANT file",
+ "name": "x_abinit_var_dynimage",
+ "description": "ABINIT variable DYNamics of the IMAGE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nimage"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 533,
+ "m_parent_index": 123,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtwf",
- "description": "ABINIT variable PRinT the WaveFunction",
+ "name": "x_abinit_var_ecut",
+ "description": "ABINIT variable Energy CUToff",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 534,
+ "m_parent_index": 124,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtwf_full",
- "description": "ABINIT variable PRinT Wavefunction file on the FULL mesh",
+ "name": "x_abinit_var_ecuteps",
+ "description": "ABINIT variable Energy CUT-off for EPSilon (the dielectric matrix)",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 535,
+ "m_parent_index": 125,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_prtxml",
- "description": "ABINIT variable PRinT an XML output",
+ "name": "x_abinit_var_ecutsigx",
+ "description": "ABINIT variable Energy CUT-off for SIGma eXchange",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 536,
+ "m_parent_index": 126,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ptcharge",
- "description": "ABINIT variable PoinT CHARGEs",
+ "name": "x_abinit_var_ecutsm",
+ "description": "ABINIT variable Energy CUToff SMearing",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 537,
+ "m_parent_index": 127,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ptgroupma",
- "description": "ABINIT variable PoinT GROUP number for the MAgnetic space group",
+ "name": "x_abinit_var_ecutwfn",
+ "description": "ABINIT variable Energy CUT-off for WaveFunctions",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 538,
+ "m_parent_index": 128,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_pvelmax",
- "description": "ABINIT variable Particle VELocity MAXimum",
+ "name": "x_abinit_var_effmass",
+ "description": "ABINIT variable EFFective MASS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 539,
+ "m_parent_index": 129,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qmass",
- "description": "ABINIT variable Q thermostat mass",
+ "name": "x_abinit_var_efield",
+ "description": "ABINIT variable Electric FIELD",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "x_abinit_var_nnos"
+ 3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 540,
+ "m_parent_index": 130,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qprtrb",
- "description": "ABINIT variable Q-wavevector of the PERTurbation",
+ "name": "x_abinit_var_efmas",
+ "description": "ABINIT variable EFfective MASs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 541,
+ "m_parent_index": 131,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qpt",
- "description": "ABINIT variable Q PoinT",
+ "name": "x_abinit_var_efmas_bands",
+ "description": "ABINIT variable EFfective MASs, BANDS to be treated.",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": [
- 3
+ "x_abinit_var_nkpt",
+ 2
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 542,
+ "m_parent_index": 132,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qptdm",
- "description": "ABINIT variable Q-PoinTs for the Dielectric Matrix",
+ "name": "x_abinit_var_efmas_calc_dirs",
+ "description": "ABINIT variable EFfective MASs, CALCulate along DIRectionS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_nqptdm",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 543,
+ "m_parent_index": 133,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qptn",
- "description": "ABINIT variable Q-PoinT re-Normalized",
+ "name": "x_abinit_var_efmas_deg",
+ "description": "ABINIT variable EFfective MASs, activate DEGenerate formalism",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 544,
+ "m_parent_index": 134,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qptnrm",
- "description": "ABINIT variable Q PoinTs NoRMalization",
+ "name": "x_abinit_var_efmas_deg_tol",
+ "description": "ABINIT variable EFfective MASs, DEGeneracy TOLerance",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179874,12 +178361,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 545,
+ "m_parent_index": 135,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qptopt",
- "description": "ABINIT variable QPoinTs OPTion",
+ "name": "x_abinit_var_efmas_dim",
+ "description": "ABINIT variable EFfective MASs, DIMension of the effective mass tensor",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179889,47 +178376,45 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 546,
+ "m_parent_index": 136,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_qptrlatt",
- "description": "ABINIT variable Q - PoinTs grid : Real space LATTice",
+ "name": "x_abinit_var_efmas_dirs",
+ "description": "ABINIT variable EFfective MASs, DIRectionS to be calculated",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": [
- 3,
- 3
+ "x_abinit_var_efmas_n_dirs",
+ "3 or 2"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 547,
+ "m_parent_index": 137,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_quadmom",
- "description": "ABINIT variable QUADrupole MOMents",
+ "name": "x_abinit_var_efmas_n_dirs",
+ "description": "ABINIT variable EFfective MASs, Number of DIRectionS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 548,
+ "m_parent_index": 138,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_random_atpos",
- "description": "ABINIT variable RANDOM ATomic POSitions",
+ "name": "x_abinit_var_efmas_ntheta",
+ "description": "ABINIT variable EFfective MASs, Number of points for integration w/r to THETA",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179939,45 +178424,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 549,
+ "m_parent_index": 139,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ratsph",
- "description": "ABINIT variable Radii of the ATomic SPHere(s)",
+ "name": "x_abinit_var_elph2_imagden",
+ "description": "ABINIT variable ELectron-PHonon interaction at 2nd order : IMAGina y shoft of the\nDENominator",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_abinit_var_ntypat"
- ]
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 550,
+ "m_parent_index": 140,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ratsph_extra",
- "description": "ABINIT variable Radii of the ATomic SPHere(s) in the EXTRA set",
+ "name": "x_abinit_var_enunit",
+ "description": "ABINIT variable ENergy UNITs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 551,
+ "m_parent_index": 141,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rcut",
- "description": "ABINIT variable Radius of the CUT-off for coulomb interaction",
+ "name": "x_abinit_var_eph_extrael",
+ "description": "ABINIT variable Electron-PHonon: EXTRA ELectrons",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -179987,57 +178470,60 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 552,
+ "m_parent_index": 142,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_recefermi",
- "description": "ABINIT variable RECursion - initial guess of the FERMI Energy",
+ "name": "x_abinit_var_eph_fermie",
+ "description": "ABINIT variable Electron-PHonon: Fermi Energy",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 553,
+ "m_parent_index": 143,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_recgratio",
- "description": "ABINIT variable RECursion - Grid Ratio",
+ "name": "x_abinit_var_eph_fsewin",
+ "description": "ABINIT variable Electron-Phonon: Fermi Surface Energy WINdow",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 554,
+ "m_parent_index": 144,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_recnpath",
- "description": "ABINIT variable RECursion - Number of point for PATH integral calculations",
+ "name": "x_abinit_var_eph_fsmear",
+ "description": "ABINIT variable Electron-PHonon: Fermi surface SMEARing",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 555,
+ "m_parent_index": 145,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_recnrec",
- "description": "ABINIT variable RECursion - Number of RECursions",
+ "name": "x_abinit_var_eph_intmeth",
+ "description": "ABINIT variable Electron-Phonon: INTegration METHod",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180047,185 +178533,181 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 556,
+ "m_parent_index": 146,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_recptrott",
- "description": "ABINIT variable RECursion - TROTTer P parameter",
+ "name": "x_abinit_var_eph_mustar",
+ "description": "ABINIT variable MU STAR",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 557,
+ "m_parent_index": 147,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_recrcut",
- "description": "ABINIT variable RECursion - CUTing Radius",
+ "name": "x_abinit_var_eph_ngqpt_fine",
+ "description": "ABINIT variable Number of Grid Q-Points in FINE grid.",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 558,
+ "m_parent_index": 148,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rectesteg",
- "description": "ABINIT variable RECursion - TEST on Electron Gas",
+ "name": "x_abinit_var_eshift",
+ "description": "ABINIT variable Energy SHIFT",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 559,
+ "m_parent_index": 149,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rectolden",
- "description": "ABINIT variable RECursion - TOLerance on the difference of electronic DENsity",
+ "name": "x_abinit_var_esmear",
+ "description": "ABINIT variable Eigenvalue SMEARing",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 560,
+ "m_parent_index": 150,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_red_dfield",
- "description": "ABINIT variable REDuced Displacement FIELD",
+ "name": "x_abinit_var_exchmix",
+ "description": "ABINIT variable EXCHange MIXing",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 561,
+ "m_parent_index": 151,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_red_efield",
- "description": "ABINIT variable REDuced Electric FIELD",
+ "name": "x_abinit_var_exchn2n3d",
+ "description": "ABINIT variable EXCHange N2 and N3 Dimensions",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 562,
+ "m_parent_index": 152,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_red_efieldbar",
- "description": "ABINIT variable REDuced Electric FIELD BAR",
+ "name": "x_abinit_var_extrapwf",
+ "description": "ABINIT variable flag - EXTRAPolation of the Wave-Functions",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 563,
+ "m_parent_index": 153,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_restartxf",
- "description": "ABINIT variable RESTART from (X,F) history",
+ "name": "x_abinit_var_f4of2_sla",
+ "description": "ABINIT variable F4 Over F2 ratio of Slater integrals",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 564,
+ "m_parent_index": 154,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rf2_dkdk",
- "description": "ABINIT variable Response Function : 2nd Derivative of wavefunctions with respect\nto K",
+ "name": "x_abinit_var_f6of2_sla",
+ "description": "ABINIT variable F6 Over F2 ratio of Slater integrals",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 565,
+ "m_parent_index": 155,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfasr",
- "description": "ABINIT variable Response Function : Acoustic Sum Rule",
+ "name": "x_abinit_var_fband",
+ "description": "ABINIT variable Factor for the number of BANDs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 566,
+ "m_parent_index": 156,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfatpol",
- "description": "ABINIT variable Response Function : Acoustic Sum Rule",
+ "name": "x_abinit_var_fermie_nest",
+ "description": "ABINIT variable FERMI Energy for printing the NESTing function",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 567,
+ "m_parent_index": 157,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfddk",
- "description": "ABINIT variable Response Function with respect to Derivative with respect to K",
+ "name": "x_abinit_var_fftalg",
+ "description": "ABINIT variable Fast Fourier Transform ALGorithm",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180235,29 +178717,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 568,
+ "m_parent_index": 158,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfdir",
- "description": "ABINIT variable Response Function : DIRections",
+ "name": "x_abinit_var_fftcache",
+ "description": "ABINIT variable Fast Fourier Transform CACHE size",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 569,
+ "m_parent_index": 159,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfelfd",
- "description": "ABINIT variable Response Function with respect to the ELectric FielD",
+ "name": "x_abinit_var_fftgw",
+ "description": "ABINIT variable FFT for GW calculation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180267,209 +178747,196 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 570,
+ "m_parent_index": 160,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfmeth",
- "description": "ABINIT variable Response Function METHod",
+ "name": "x_abinit_var_freqim_alpha",
+ "description": "ABINIT variable FREQuencies along the IMaginary axis ALPHA parameter",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 571,
+ "m_parent_index": 161,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfphon",
- "description": "ABINIT variable Response Function with respect to PHONons",
+ "name": "x_abinit_var_freqremax",
+ "description": "ABINIT variable FREQuencies along the Real axis MAXimum",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 572,
+ "m_parent_index": 162,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfstrs",
- "description": "ABINIT variable Response Function with respect to STRainS",
+ "name": "x_abinit_var_freqremin",
+ "description": "ABINIT variable FREQuencies along the Real axis MINimum",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 573,
+ "m_parent_index": 163,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rfuser",
- "description": "ABINIT variable Response Function, USER-defined",
+ "name": "x_abinit_var_freqspmax",
+ "description": "ABINIT variable FREQuencies for the SPectral function MAXimum",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 574,
+ "m_parent_index": 164,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rhoqpmix",
- "description": "ABINIT variable RHO QuasiParticle MIXing",
+ "name": "x_abinit_var_freqspmin",
+ "description": "ABINIT variable FREQuencies for the SPectral function MINimum",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 575,
+ "m_parent_index": 165,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rprim",
- "description": "ABINIT variable Real space PRIMitive translations",
+ "name": "x_abinit_var_friction",
+ "description": "ABINIT variable internal FRICTION coefficient",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3,
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 576,
+ "m_parent_index": 166,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_rprimd",
- "description": "ABINIT variable Real space PRIMitive translations, Dimensional",
+ "name": "x_abinit_var_frzfermi",
+ "description": "ABINIT variable FReeZe FERMI energy",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 3,
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 577,
+ "m_parent_index": 167,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_scalecart",
- "description": "ABINIT variable SCALE CARTesian coordinates",
+ "name": "x_abinit_var_fxcartfactor",
+ "description": "ABINIT variable Forces to (X) CARTesian coordinates FACTOR",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 578,
+ "m_parent_index": 168,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_scphon_supercell",
- "description": "ABINIT variable Self Consistent PHONon SUPERCELL",
+ "name": "x_abinit_var_ga_algor",
+ "description": "ABINIT variable Genetic Algorithm selection",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 579,
+ "m_parent_index": 169,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_scphon_temp",
- "description": "ABINIT variable Self Consistent PHONon TEMPerature",
+ "name": "x_abinit_var_ga_fitness",
+ "description": "ABINIT variable Genetic Algorithm FITNESS function selection",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 580,
+ "m_parent_index": 170,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_shiftk",
- "description": "ABINIT variable SHIFT for K points",
+ "name": "x_abinit_var_ga_n_rules",
+ "description": "ABINIT variable Genetic Algorithm Number of RULES",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_nshiftk",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 581,
+ "m_parent_index": 171,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_shiftq",
- "description": "ABINIT variable SHIFT for Q points",
+ "name": "x_abinit_var_ga_opt_percent",
+ "description": "ABINIT variable Genetic Algorithm OPTIMAL PERCENT",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_abinit_var_nshiftq",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 582,
+ "m_parent_index": 172,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_signperm",
- "description": "ABINIT variable SIGN of PERMutation potential",
+ "name": "x_abinit_var_ga_rules",
+ "description": "ABINIT variable Genetic Algorithm RULES",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180479,58 +178946,59 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 583,
+ "m_parent_index": 173,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_slabwsrad",
- "description": "ABINIT variable jellium SLAB Wigner-Seitz RADius",
+ "name": "x_abinit_var_genafm",
+ "description": "ABINIT variable GENerator of the translation for Anti-FerroMagnetic space group",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 584,
+ "m_parent_index": 174,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_slabzbeg",
- "description": "ABINIT variable jellium SLAB BEGinning edge along the Z direction",
+ "name": "x_abinit_var_get1den",
+ "description": "ABINIT variable GET the first-order density from _DEN file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 585,
+ "m_parent_index": 175,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_slabzend",
- "description": "ABINIT variable jellium SLAB ENDing edge along the Z direction",
+ "name": "x_abinit_var_get1wf",
+ "description": "ABINIT variable GET the first-order wavefunctions from _1WF file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 586,
+ "m_parent_index": 176,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_smdelta",
- "description": "ABINIT variable SMeared DELTA function",
+ "name": "x_abinit_var_getbscoup",
+ "description": "ABINIT variable GET the Bethe-Salpeter COUPling block from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180540,45 +179008,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 587,
+ "m_parent_index": 177,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_so_psp",
- "description": "ABINIT variable Spin-Orbit treatment for each PSeudoPotential",
+ "name": "x_abinit_var_getbseig",
+ "description": "ABINIT variable GET the Bethe-Salpeter EIGenstates from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "x_abinit_var_npsp"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 588,
+ "m_parent_index": 178,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spbroad",
- "description": "ABINIT variable SPectral BROADening",
+ "name": "x_abinit_var_getbsreso",
+ "description": "ABINIT variable GET the Bethe-Salpeter RESOnant block from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 589,
+ "m_parent_index": 179,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spgaxor",
- "description": "ABINIT variable SPace Group : AXes ORientation",
+ "name": "x_abinit_var_getcell",
+ "description": "ABINIT variable GET CELL parameters from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180588,12 +179053,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 590,
+ "m_parent_index": 180,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spgorig",
- "description": "ABINIT variable SPace Group : ORIGin",
+ "name": "x_abinit_var_getddb",
+ "description": "ABINIT variable GET the DDB from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180603,12 +179068,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 591,
+ "m_parent_index": 181,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spgroup",
- "description": "ABINIT variable SPace GROUP number",
+ "name": "x_abinit_var_getddk",
+ "description": "ABINIT variable GET the ddk wavefunctions from _1WF file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180618,12 +179083,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 592,
+ "m_parent_index": 182,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spgroupma",
- "description": "ABINIT variable SPace GROUP number defining a MAgnetic space group",
+ "name": "x_abinit_var_getden",
+ "description": "ABINIT variable GET the DENsity from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180633,45 +179098,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 593,
+ "m_parent_index": 183,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spinat",
- "description": "ABINIT variable SPIN for AToms",
+ "name": "x_abinit_var_getgam_eig2nkq",
+ "description": "ABINIT variable GET the GAMma phonon data EIG2NKQ from dataset",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "min(x_abinit_var_natom,x_abinit_var_natrd)",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 594,
+ "m_parent_index": 184,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spinmagntarget",
- "description": "ABINIT variable SPIN-MAGNetization TARGET",
+ "name": "x_abinit_var_gethaydock",
+ "description": "ABINIT variable GET the Haydock restart file from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 595,
+ "m_parent_index": 185,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spmeth",
- "description": "ABINIT variable SPectral METHod",
+ "name": "x_abinit_var_getocc",
+ "description": "ABINIT variable GET OCC parameters from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180681,58 +179143,57 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 596,
+ "m_parent_index": 186,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_spnorbscl",
- "description": "ABINIT variable SPin-ORBit SCaLing",
+ "name": "x_abinit_var_getqps",
+ "description": "ABINIT variable GET QuasiParticle Structure",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 597,
+ "m_parent_index": 187,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_stmbias",
- "description": "ABINIT variable Scanning Tunneling Microscopy BIAS voltage",
+ "name": "x_abinit_var_getscr",
+ "description": "ABINIT variable GET SCReening (the inverse dielectric matrix) from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 598,
+ "m_parent_index": 188,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_strfact",
- "description": "ABINIT variable STRess FACTor",
+ "name": "x_abinit_var_getsuscep",
+ "description": "ABINIT variable GET SUSCEPtibility (the irreducible polarizability) from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 599,
+ "m_parent_index": 189,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_string_algo",
- "description": "ABINIT variable STRING method ALGOrithm",
+ "name": "x_abinit_var_getvel",
+ "description": "ABINIT variable GET VEL from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180742,61 +179203,57 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 600,
+ "m_parent_index": 190,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_strprecon",
- "description": "ABINIT variable STRess PRECONditioner",
+ "name": "x_abinit_var_getwfk",
+ "description": "ABINIT variable Integer that governs the ReaDing of _1WF files",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 601,
+ "m_parent_index": 191,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_strtarget",
- "description": "ABINIT variable STRess TARGET",
+ "name": "x_abinit_var_getwfkfine",
+ "description": "ABINIT variable GET the fine grid wavefunctions from _WFK file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 6
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 602,
+ "m_parent_index": 192,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_symafm",
- "description": "ABINIT variable SYMmetries, Anti-FerroMagnetic characteristics",
+ "name": "x_abinit_var_getwfq",
+ "description": "ABINIT variable GET the wavefunctions from _WFQ file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "x_abinit_var_nsym"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 603,
+ "m_parent_index": 193,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_symchi",
- "description": "ABINIT variable SYMmetryze \\chi_o",
+ "name": "x_abinit_var_getxcart",
+ "description": "ABINIT variable GET XCART from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180806,12 +179263,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 604,
+ "m_parent_index": 194,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_symdynmat",
- "description": "ABINIT variable SYMmetrize the DYNamical MATrix",
+ "name": "x_abinit_var_getxred",
+ "description": "ABINIT variable GET XRED from ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180821,12 +179278,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 605,
+ "m_parent_index": 195,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_symmorphi",
- "description": "ABINIT variable SYMMORPHIc symmetry operations",
+ "name": "x_abinit_var_goprecon",
+ "description": "ABINIT variable Geometry Optimization PRECONditioner equations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180836,31 +179293,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 606,
+ "m_parent_index": 196,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_symrel",
- "description": "ABINIT variable SYMmetry in REaL space",
+ "name": "x_abinit_var_goprecprm",
+ "description": "ABINIT variable Geometry Optimization PREconditioner PaRaMeters equations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": [
- "x_abinit_var_nsym",
- 3,
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 607,
+ "m_parent_index": 197,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_symsigma",
- "description": "ABINIT variable SYMmetrization of SIGMA matrix elements",
+ "name": "x_abinit_var_gpu_devices",
+ "description": "ABINIT variable GPU: choice of DEVICES on one node",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": [
+ 5
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 198,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_gpu_linalg_limit",
+ "description": "ABINIT variable GPU (Cuda): LINear ALGebra LIMIT",
+ "categories": [
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180870,42 +179342,59 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 608,
+ "m_parent_index": 199,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_td_maxene",
- "description": "ABINIT variable Time-Dependent dft : MAXimal kohn-sham ENErgy difference",
+ "name": "x_abinit_var_gw_customnfreqsp",
+ "description": "ABINIT variable GW CUSTOM SPectral FREQuencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 609,
+ "m_parent_index": 200,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_td_mexcit",
- "description": "ABINIT variable Time-Dependent dft : Maximal number of EXCITations",
+ "name": "x_abinit_var_gw_freqsp",
+ "description": "ABINIT variable GW SPectral FREQuencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
+ "shape": [
+ "x_abinit_var_gw_customnfreqsp"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 201,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_gw_frqim_inzgrid",
+ "description": "ABINIT variable Contour Deformation Imaginary Frequencies Inverse Z Grid",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 610,
+ "m_parent_index": 202,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tfkinfunc",
- "description": "ABINIT variable Thomas-Fermi KINetic energy FUNCtional",
+ "name": "x_abinit_var_gw_frqre_inzgrid",
+ "description": "ABINIT variable Contour Deformation Real Frequencies Inverse Z Grid",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180915,28 +179404,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 611,
+ "m_parent_index": 203,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tfw_toldfe",
- "description": "ABINIT variable Thomas-Fermi-Weizsacker: TOLerance on the DiFference of total\nEnergy, for initialization steps",
+ "name": "x_abinit_var_gw_frqre_tangrid",
+ "description": "ABINIT variable Contour Deformation Use Tangent Grid",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 612,
+ "m_parent_index": 204,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_timopt",
- "description": "ABINIT variable TIMing OPTion",
+ "name": "x_abinit_var_gw_invalid_freq",
+ "description": "ABINIT variable Invalid Frequency for Hybertsen-Louie PPM",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180946,12 +179434,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 613,
+ "m_parent_index": 205,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tl_nprccg",
- "description": "ABINIT variable TaiL maximum Number of PReConditionner Conjugate Gradient\niterations",
+ "name": "x_abinit_var_gw_nqlwl",
+ "description": "ABINIT variable GW, Number of Q-points for the Long Wave-Length Limit",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -180961,93 +179449,90 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 614,
+ "m_parent_index": 206,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tl_radius",
- "description": "ABINIT variable TaiL expansion RADIUS",
+ "name": "x_abinit_var_gw_nstep",
+ "description": "ABINIT variable GW Number of self-consistent STEPS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 615,
+ "m_parent_index": 207,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tnons",
- "description": "ABINIT variable Translation NON-Symmorphic vectors",
+ "name": "x_abinit_var_gw_qlwl",
+ "description": "ABINIT variable GW, Q-points for the Long Wave-Length Limit",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "x_abinit_var_nsym",
+ "x_abinit_var_gw_nqlwl",
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 616,
+ "m_parent_index": 208,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_toldfe",
- "description": "ABINIT variable TOLerance on the DiFference of total Energy",
+ "name": "x_abinit_var_gw_qprange",
+ "description": "ABINIT variable GW Policy for K-point and Bands selection",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 617,
+ "m_parent_index": 209,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_toldff",
- "description": "ABINIT variable TOLerance on the DiFference of Forces",
+ "name": "x_abinit_var_gw_sctype",
+ "description": "ABINIT variable GW, Self-Consistency TYPE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 618,
+ "m_parent_index": 210,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolimg",
- "description": "ABINIT variable TOLerance on the mean total energy for IMaGes",
+ "name": "x_abinit_var_gw_sigxcore",
+ "description": "ABINIT variable GW, treatment of the ...",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 619,
+ "m_parent_index": 211,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolmxde",
- "description": "ABINIT variable TOLerance on the MaXimal Difference in Energy",
+ "name": "x_abinit_var_gw_toldfeig",
+ "description": "ABINIT variable GW TOLerance on the DiFference of the EIGenvalues",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181058,42 +179543,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 620,
+ "m_parent_index": 212,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolmxf",
- "description": "ABINIT variable TOLerance on the MaXimal Force",
+ "name": "x_abinit_var_gwcalctyp",
+ "description": "ABINIT variable GW CALCulation TYPe",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 621,
+ "m_parent_index": 213,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolrde",
- "description": "ABINIT variable TOLerance on the Relative Difference of Eigenenergies",
+ "name": "x_abinit_var_gwcomp",
+ "description": "ABINIT variable GW COMPletness",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 622,
+ "m_parent_index": 214,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolrff",
- "description": "ABINIT variable TOLerance on the Relative diFference of Forces",
+ "name": "x_abinit_var_gwencomp",
+ "description": "ABINIT variable GW Energy for COMPletness",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181103,106 +179588,102 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 623,
+ "m_parent_index": 215,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolsym",
- "description": "ABINIT variable TOLERANCE for SYMmetries",
+ "name": "x_abinit_var_gwgamma",
+ "description": "ABINIT variable GW Gamma",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 624,
+ "m_parent_index": 216,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolvrs",
- "description": "ABINIT variable TOLerance on the potential V(r) ReSidual",
+ "name": "x_abinit_var_gwls_band_index",
+ "description": "ABINIT variable GWLS BAND INDEX",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 625,
+ "m_parent_index": 217,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tolwfr",
- "description": "ABINIT variable TOLerance on WaveFunction squared Residual",
+ "name": "x_abinit_var_gwls_correlation",
+ "description": "ABINIT variable GWLS CORRELATION",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 626,
+ "m_parent_index": 218,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tphysel",
- "description": "ABINIT variable Temperature (PHYSical) of the ELectrons",
+ "name": "x_abinit_var_gwls_dielectric_model",
+ "description": "ABINIT variable GWLS dielectric model",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 627,
+ "m_parent_index": 219,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_tsmear",
- "description": "ABINIT variable Temperature of SMEARing",
+ "name": "x_abinit_var_gwls_exchange",
+ "description": "ABINIT variable GWLS exact EXCHANGE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "hartree"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 628,
+ "m_parent_index": 220,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_typat",
- "description": "ABINIT variable TYPE of atoms",
+ "name": "x_abinit_var_gwls_first_seed",
+ "description": "ABINIT variable GWLS FIRST SEED vector",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "min(x_abinit_var_natom,x_abinit_var_natrd)"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 629,
+ "m_parent_index": 221,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ucrpa",
- "description": "ABINIT variable calculation of the screened interaction U with the Constrained RPA\nmethod",
+ "name": "x_abinit_var_gwls_kmax_analytic",
+ "description": "ABINIT variable GWLS KMAX for the ANALYTIC term",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181212,96 +179693,90 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 630,
+ "m_parent_index": 222,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ucrpa_bands",
- "description": "ABINIT variable For the calculation of U with the Constrained RPA method, gives\ncorrelated BANDS",
+ "name": "x_abinit_var_gwls_kmax_complement",
+ "description": "ABINIT variable GWLS KMAX for the COMPLEMENT space.",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 631,
+ "m_parent_index": 223,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_ucrpa_window",
- "description": "ABINIT variable For the calculation of U with the Constrained RPA method, gives\nenergy WINDOW",
+ "name": "x_abinit_var_gwls_kmax_numeric",
+ "description": "ABINIT variable GWLS KMAX for the NUMERIC term",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 632,
+ "m_parent_index": 224,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_udtset",
- "description": "ABINIT variable Upper limit on DaTa SETs",
+ "name": "x_abinit_var_gwls_kmax_poles",
+ "description": "ABINIT variable GWLS KMAX for the calculation of the POLES residue",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 633,
+ "m_parent_index": 225,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_upawu",
- "description": "ABINIT variable value of U for PAW+U",
+ "name": "x_abinit_var_gwls_list_proj_freq",
+ "description": "ABINIT variable GWLS LIST of the PROJection FREQuencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "x_abinit_var_ntypat"
- ],
- "unit": "hartree"
+ "x_abinit_var_gwls_n_proj_freq"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 634,
+ "m_parent_index": 226,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_use_gemm_nonlop",
- "description": "ABINIT variable USE the GEMM routine for the application of the NON-Local OPerator",
+ "name": "x_abinit_var_gwls_model_parameter",
+ "description": "ABINIT variable GWLS model parameter",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 635,
+ "m_parent_index": 227,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_use_gpu_cuda",
- "description": "ABINIT variable activate USE of GPU accelerators with CUDA (nvidia)",
+ "name": "x_abinit_var_gwls_n_proj_freq",
+ "description": "ABINIT variable GWLS Number of PROJection FREQuencies",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181311,12 +179786,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 636,
+ "m_parent_index": 228,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_use_nonscf_gkk",
- "description": "ABINIT variable USE NON-SCF calculation of GKK matrix elements (electron phonon)",
+ "name": "x_abinit_var_gwls_npt_gauss_quad",
+ "description": "ABINIT variable GWLS Number of PoinTs to use for the GAUSSian QUADrature",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181326,12 +179801,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 637,
+ "m_parent_index": 229,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_use_slk",
- "description": "ABINIT variable USE ScaLapacK",
+ "name": "x_abinit_var_gwls_nseeds",
+ "description": "ABINIT variable GWLS Number of SEED vectorS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181341,12 +179816,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 638,
+ "m_parent_index": 230,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usedmatpu",
- "description": "ABINIT variable USE of an initial Density MATrix in Paw+U",
+ "name": "x_abinit_var_gwls_print_debug",
+ "description": "ABINIT variable GWLS PRINT level for DEBUGging",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181356,12 +179831,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 639,
+ "m_parent_index": 231,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usedmft",
- "description": "ABINIT variable USE Dynamical Mean Field Theory",
+ "name": "x_abinit_var_gwls_recycle",
+ "description": "ABINIT variable GWLS RECYCLE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181371,27 +179846,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 640,
+ "m_parent_index": 232,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_useexexch",
- "description": "ABINIT variable USE of EXact EXCHange",
+ "name": "x_abinit_var_gwls_second_model_parameter",
+ "description": "ABINIT variable GWLS second model parameter",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 641,
+ "m_parent_index": 233,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usefock",
- "description": "ABINIT variable USE FOCK exact exchange",
+ "name": "x_abinit_var_gwls_sternheimer_kmax",
+ "description": "ABINIT variable GWLS Kmax",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181401,12 +179877,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 642,
+ "m_parent_index": 234,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usekden",
- "description": "ABINIT variable USE Kinetic energy DENsity",
+ "name": "x_abinit_var_gwmem",
+ "description": "ABINIT variable GW MEMory",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181416,12 +179892,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 643,
+ "m_parent_index": 235,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usepaw",
- "description": "ABINIT variable USE Projector Augmented Waves method",
+ "name": "x_abinit_var_gwpara",
+ "description": "ABINIT variable GW PARAllelization level",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181431,12 +179907,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 644,
+ "m_parent_index": 236,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usepawu",
- "description": "ABINIT variable USE PAW+U (spherical part)",
+ "name": "x_abinit_var_gwrpacorr",
+ "description": "ABINIT variable GW RPA CORRelation energy",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181446,102 +179922,115 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 645,
+ "m_parent_index": 237,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usepotzero",
- "description": "ABINIT variable USE POTential ZERO",
+ "name": "x_abinit_var_iatcon",
+ "description": "ABINIT variable Indices of AToms in CONstraint equations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nconeq",
+ "x_abinit_var_natcon"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 646,
+ "m_parent_index": 238,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userec",
- "description": "ABINIT variable USE RECursion",
+ "name": "x_abinit_var_iatfix",
+ "description": "ABINIT variable Indices of AToms that are FIXed",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natfix"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 647,
+ "m_parent_index": 239,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_useria",
- "description": "ABINIT variable USER Integer variable A",
+ "name": "x_abinit_var_iatfixx",
+ "description": "ABINIT variable Indices of AToms that are FIXed along the X direction",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natfixx"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 648,
+ "m_parent_index": 240,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userib",
- "description": "ABINIT variable USER Integer variable B",
+ "name": "x_abinit_var_iatfixy",
+ "description": "ABINIT variable Indices of AToms that are FIXed along the Y direction",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natfixy"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 649,
+ "m_parent_index": 241,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_useric",
- "description": "ABINIT variable USER Integer variable C",
+ "name": "x_abinit_var_iatfixz",
+ "description": "ABINIT variable Indices of AToms that are FIXed along the Z direction",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natfixz"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 650,
+ "m_parent_index": 242,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userid",
- "description": "ABINIT variable USER Integer variable D",
+ "name": "x_abinit_var_iatsph",
+ "description": "ABINIT variable Index for the ATomic SPHeres of the atom-projected density-of-\nstates",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natsph"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 651,
+ "m_parent_index": 243,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userie",
- "description": "ABINIT variable USER Integer variable E",
+ "name": "x_abinit_var_iboxcut",
+ "description": "ABINIT variable Integer governing the internal use of BOXCUT - not a very good\nchoice of variable name",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181551,87 +180040,87 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 652,
+ "m_parent_index": 244,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userra",
- "description": "ABINIT variable USER Real variable A",
+ "name": "x_abinit_var_icoulomb",
+ "description": "ABINIT variable Coulomb TReaTMenT",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 653,
+ "m_parent_index": 245,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userrb",
- "description": "ABINIT variable USER Real variable B",
+ "name": "x_abinit_var_icutcoul",
+ "description": "ABINIT variable Integer that governs the CUT-off for COULomb interaction",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 654,
+ "m_parent_index": 246,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userrc",
- "description": "ABINIT variable USER Real variable C",
+ "name": "x_abinit_var_ieig2rf",
+ "description": "ABINIT variable Integer for second-order EIGenvalues from Response-Function",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 655,
+ "m_parent_index": 247,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userrd",
- "description": "ABINIT variable USER Real variable D",
+ "name": "x_abinit_var_imgmov",
+ "description": "ABINIT variable IMaGe MOVEs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 656,
+ "m_parent_index": 248,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_userre",
- "description": "ABINIT variable USER Real variable E",
+ "name": "x_abinit_var_inclvkb",
+ "description": "ABINIT variable INCLude VKB",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 657,
+ "m_parent_index": 249,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usewvl",
- "description": "ABINIT variable Use WaVeLet basis set",
+ "name": "x_abinit_var_intxc",
+ "description": "ABINIT variable INTerpolation for eXchange-Correlation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181641,12 +180130,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 658,
+ "m_parent_index": 250,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_usexcnhat",
- "description": "ABINIT variable USE eXchange-Correlation with NHAT (compensation charge density)",
+ "name": "x_abinit_var_iomode",
+ "description": "ABINIT variable IO MODE",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181656,12 +180145,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 659,
+ "m_parent_index": 251,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_useylm",
- "description": "ABINIT variable USE YLM (the spherical harmonics)",
+ "name": "x_abinit_var_ionmov",
+ "description": "ABINIT variable IONic MOVEs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181671,29 +180160,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 660,
+ "m_parent_index": 252,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vaclst",
- "description": "ABINIT variable VACancies LiST",
+ "name": "x_abinit_var_iprcel",
+ "description": "ABINIT variable Integer for PReConditioning of ELectron response",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- "x_abinit_var_vacnum"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 661,
+ "m_parent_index": 253,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vacnum",
- "description": "ABINIT variable VACancies NUMber",
+ "name": "x_abinit_var_iprcfc",
+ "description": "ABINIT variable Integer for PReConditioner of Force Constants",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181703,182 +180190,177 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 662,
+ "m_parent_index": 254,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vacuum",
- "description": "ABINIT variable VACUUM identification",
+ "name": "x_abinit_var_iqpt",
+ "description": "ABINIT variable Index for QPoinT generation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 663,
+ "m_parent_index": 255,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vacwidth",
- "description": "ABINIT variable VACuum WIDTH",
+ "name": "x_abinit_var_irandom",
+ "description": "ABINIT variable Integer for the choice of the RANDOM number generator",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 664,
+ "m_parent_index": 256,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vcutgeo",
- "description": "ABINIT variable V (potential) CUT-off GEOmetry",
+ "name": "x_abinit_var_ird1den",
+ "description": "ABINIT variable Integer that governs the ReaDing of 1st-order DEN file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 665,
+ "m_parent_index": 257,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_acutmin",
- "description": "ABINIT variable vdW-DF MINimum Angular CUT-off",
- "categories": [
- "/packages/25/category_definitions/0"
+ "name": "x_abinit_var_ird1wf",
+ "description": "ABINIT variable Integer that governs the ReaDing of _1WF files",
+ "categories": [
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 666,
+ "m_parent_index": 258,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_aratio",
- "description": "ABINIT variable vdW-DF RATIO between the highest andlowest Angle.",
+ "name": "x_abinit_var_irdbscoup",
+ "description": "ABINIT variable Integer that governs the ReaDing of COUPling block",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 667,
+ "m_parent_index": 259,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_damax",
- "description": "ABINIT variable vdW-DF MAXimum Angular Delta",
+ "name": "x_abinit_var_irdbseig",
+ "description": "ABINIT variable Integer that governs the ReaDing of BS_EIG file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 668,
+ "m_parent_index": 260,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_damin",
- "description": "ABINIT variable vdW-DF MINimum Angular Delta",
+ "name": "x_abinit_var_irdbsreso",
+ "description": "ABINIT variable Integer that governs the ReaDing of RESOnant block",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 669,
+ "m_parent_index": 261,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_dcut",
- "description": "ABINIT variable vdW-DF D-mesh CUT-off",
+ "name": "x_abinit_var_irdddb",
+ "description": "ABINIT variable Integer that governs the ReaDing of DDB file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 670,
+ "m_parent_index": 262,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_dratio",
- "description": "ABINIT variable vdW-DF RATIO between the highest andlowest D.",
+ "name": "x_abinit_var_irdddk",
+ "description": "ABINIT variable Integer that governs the ReaDing of DDK wavefunctions, in _1WF\nfiles",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 671,
+ "m_parent_index": 263,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_dsoft",
- "description": "ABINIT variable vdW-DF SOFTening distance.",
+ "name": "x_abinit_var_irdden",
+ "description": "ABINIT variable Integer that governs the ReaDing of DEN file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 672,
+ "m_parent_index": 264,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_gcut",
- "description": "ABINIT variable vdW-DF K-space CUT-off",
+ "name": "x_abinit_var_irdhaydock",
+ "description": "ABINIT variable Integer that governs the ReaDing of the HAYDOCK restart file",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 673,
+ "m_parent_index": 265,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_ndpts",
- "description": "ABINIT variable vdW-DF Number of D-mesh PoinTS",
+ "name": "x_abinit_var_irdqps",
+ "description": "ABINIT variable Integer that governs the ReaDing of QuasiParticle Structure",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181888,12 +180370,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 674,
+ "m_parent_index": 266,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_ngpts",
- "description": "ABINIT variable vdW-DF Number of G-mesh PoinTS",
+ "name": "x_abinit_var_irdscr",
+ "description": "ABINIT variable Integer that governs the ReaDing of the SCReening",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181903,12 +180385,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 675,
+ "m_parent_index": 267,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_nqpts",
- "description": "ABINIT variable vdW-DF Number of Q-mesh PoinTS",
+ "name": "x_abinit_var_irdsuscep",
+ "description": "ABINIT variable Integer that governs the ReaDing of the SUSCEPtibility",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181918,12 +180400,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 676,
+ "m_parent_index": 268,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_nrpts",
- "description": "ABINIT variable vdW-DF Number of R-PoinTS",
+ "name": "x_abinit_var_irdvdw",
+ "description": "ABINIT variable Integer that governs the ReaDing of _VDW files",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181933,12 +180415,12 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 677,
+ "m_parent_index": 269,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_nsmooth",
- "description": "ABINIT variable vdW-DF Number of SMOOTHening iterations",
+ "name": "x_abinit_var_irdwfk",
+ "description": "ABINIT variable Integer that governs the ReaDing of _WFK files",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -181948,117 +180430,119 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 678,
+ "m_parent_index": 270,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_phisoft",
- "description": "ABINIT variable vdW-DF SOFTening PHI value.",
+ "name": "x_abinit_var_irdwfkfine",
+ "description": "ABINIT variable Integer that governs the ReaDing of the fine grid _WFK files",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 679,
+ "m_parent_index": 271,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_qcut",
- "description": "ABINIT variable vdW-DF Q-mesh CUT-off",
+ "name": "x_abinit_var_irdwfq",
+ "description": "ABINIT variable Integer that governs the ReaDing of _WFQ files",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 680,
+ "m_parent_index": 272,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_qratio",
- "description": "ABINIT variable vdW-DF RATIO between highest andlowest Q",
+ "name": "x_abinit_var_isecur",
+ "description": "ABINIT variable Integer for level of SECURity choice",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 681,
+ "m_parent_index": 273,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_rcut",
- "description": "ABINIT variable vdW-DF Real-space CUT-off",
+ "name": "x_abinit_var_istatimg",
+ "description": "ABINIT variable Integer governing the computation of STATic IMaGes",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 682,
+ "m_parent_index": 274,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_rsoft",
- "description": "ABINIT variable vdW-DF SOFTening radius.",
+ "name": "x_abinit_var_istatr",
+ "description": "ABINIT variable Integer for STATus file SHiFT",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 683,
+ "m_parent_index": 275,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_threshold",
- "description": "ABINIT variable vdW-DF energy calculation threshold",
+ "name": "x_abinit_var_istatshft",
+ "description": "ABINIT variable Integer for STATus file SHiFT",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 684,
+ "m_parent_index": 276,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_tolerance",
- "description": "ABINIT variable vdW-DF global TOLERANCE.",
+ "name": "x_abinit_var_istwfk",
+ "description": "ABINIT variable Integer for choice of STorage of WaveFunction at each k point",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nkpt"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 685,
+ "m_parent_index": 277,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_tweaks",
- "description": "ABINIT variable vdW-DF tweaks.",
+ "name": "x_abinit_var_ixc",
+ "description": "ABINIT variable Integer for eXchange-Correlation choice",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -182068,157 +180552,166 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 686,
+ "m_parent_index": 278,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_df_zab",
- "description": "ABINIT variable vdW-DF Zab parameter",
+ "name": "x_abinit_var_ixcpositron",
+ "description": "ABINIT variable Integer for the eXchange-Correlation applied to the electron-\nPOSITRON interaction",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 687,
+ "m_parent_index": 279,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_nfrag",
- "description": "ABINIT variable van der Waals Number of interacting FRAGments",
+ "name": "x_abinit_var_jdtset",
+ "description": "ABINIT variable index -J- for DaTaSETs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ndtset"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 688,
+ "m_parent_index": 280,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_supercell",
- "description": "ABINIT variable Van Der Waals correction from Wannier functions in SUPERCELL",
+ "name": "x_abinit_var_jellslab",
+ "description": "ABINIT variable include a JELLium SLAB in the cell",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 689,
+ "m_parent_index": 281,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_tol",
- "description": "ABINIT variable van der Waals TOLerance",
+ "name": "x_abinit_var_jfielddir",
+ "description": "ABINIT variable electric/displacement FIELD DIRection",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 690,
+ "m_parent_index": 282,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_tol_3bt",
- "description": "ABINIT variable van der Waals TOLerance for 3-Body Term",
+ "name": "x_abinit_var_jpawu",
+ "description": "ABINIT variable value of J for PAW+U",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ntypat"
+ ],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 691,
+ "m_parent_index": 283,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_typfrag",
- "description": "ABINIT variable van der Waals TYPe of FRAGment",
+ "name": "x_abinit_var_kberry",
+ "description": "ABINIT variable K wavevectors for BERRY phase computation",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": [
- "x_abinit_var_natom"
+ "x_abinit_var_nberry",
+ 3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 692,
+ "m_parent_index": 284,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vdw_xc",
- "description": "ABINIT variable van der Waals eXchange-Correlation functional",
+ "name": "x_abinit_var_kpt",
+ "description": "ABINIT variable K - PoinTs",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nkpt",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 693,
+ "m_parent_index": 285,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vel",
- "description": "ABINIT variable VELocity",
+ "name": "x_abinit_var_kptbounds",
+ "description": "ABINIT variable K PoinTs BOUNDarieS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "x_abinit_var_natom",
+ "abs(x_abinit_var_kptopt)+1)",
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 694,
+ "m_parent_index": 286,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vel_cell",
- "description": "ABINIT variable VELocity of the CELL parameters",
+ "name": "x_abinit_var_kptgw",
+ "description": "ABINIT variable K-PoinTs for GW calculations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- 3,
+ "x_abinit_var_nkptgw",
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 695,
+ "m_parent_index": 287,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vis",
- "description": "ABINIT variable VIScosity",
+ "name": "x_abinit_var_kptnrm",
+ "description": "ABINIT variable K - PoinTs NoRMalization",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -182228,30 +180721,30 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 696,
+ "m_parent_index": 288,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_vprtrb",
- "description": "ABINIT variable potential -V- for the PeRTuRBation",
+ "name": "x_abinit_var_kptns",
+ "description": "ABINIT variable K-PoinTs re-Normalized and Shifted",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- 2
- ],
- "unit": "hartree"
+ "x_abinit_var_nkpt",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 697,
+ "m_parent_index": 289,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_w90iniprj",
- "description": "ABINIT variable Wannier90- INItial PROJections",
+ "name": "x_abinit_var_kptopt",
+ "description": "ABINIT variable KPoinTs OPTion",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -182261,93 +180754,92 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 698,
+ "m_parent_index": 290,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_w90prtunk",
- "description": "ABINIT variable Wannier90- PRINT UNKp.s file",
+ "name": "x_abinit_var_kptrlatt",
+ "description": "ABINIT variable K - PoinTs grid : Real space LATTice",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3,
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 699,
+ "m_parent_index": 291,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wfoptalg",
- "description": "ABINIT variable WaveFunction OPTimisation ALGorithm",
+ "name": "x_abinit_var_kptrlen",
+ "description": "ABINIT variable K - PoinTs grid : Real space LENgth",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 700,
+ "m_parent_index": 292,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wtatcon",
- "description": "ABINIT variable WeighTs for AToms in CONstraint equations",
+ "name": "x_abinit_var_kssform",
+ "description": "ABINIT variable Kohn Sham Structure file FORMat",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_abinit_var_nconeq",
- "x_abinit_var_natcon",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 701,
+ "m_parent_index": 293,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wtk",
- "description": "ABINIT variable WeighTs for K points",
+ "name": "x_abinit_var_lexexch",
+ "description": "ABINIT variable value of angular momentum L for EXact EXCHange",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": [
- "x_abinit_var_nkpt"
+ "x_abinit_var_ntypat"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 702,
+ "m_parent_index": 294,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wtq",
- "description": "ABINIT variable WeighTs for the current Q-points",
+ "name": "x_abinit_var_localrdwf",
+ "description": "ABINIT variable LOCAL ReaD WaveFunctions",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 703,
+ "m_parent_index": 295,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wvl_bigdft_comp",
- "description": "ABINIT variable WaVeLet BigDFT Comparison",
+ "name": "x_abinit_var_lotf_classic",
+ "description": "ABINIT variable LOTF classic model for Glue model",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -182357,75 +180849,74 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 704,
+ "m_parent_index": 296,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wvl_crmult",
- "description": "ABINIT variable WaVeLet Coarse grid Radius MULTiplier",
+ "name": "x_abinit_var_lotf_nitex",
+ "description": "ABINIT variable LOTF number of iterations",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 705,
+ "m_parent_index": 297,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wvl_frmult",
- "description": "ABINIT variable WaVeLet Fine grid Radius MULTiplier",
+ "name": "x_abinit_var_lotf_nneigx",
+ "description": "ABINIT variable LOTF max number of neighbours",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 706,
+ "m_parent_index": 298,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wvl_hgrid",
- "description": "ABINIT variable WaVeLet H step GRID",
+ "name": "x_abinit_var_lotf_version",
+ "description": "ABINIT variable LOTF version of MD algorithm",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 707,
+ "m_parent_index": 299,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wvl_ngauss",
- "description": "ABINIT variable WaVeLet Number of GAUSSians",
+ "name": "x_abinit_var_lpawu",
+ "description": "ABINIT variable value of angular momentum L for PAW+U",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": [
- 2
+ "x_abinit_var_ntypat"
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 708,
+ "m_parent_index": 300,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_wvl_nprccg",
- "description": "ABINIT variable WaVeLet maximum Number of PReConditionner Conjugate Gradient\niterations",
+ "name": "x_abinit_var_macro_uj",
+ "description": "ABINIT variable Macro variable that activates the determination of the U and J\nparameter (for the PAW+U calculations)",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -182435,79 +180926,72 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 709,
+ "m_parent_index": 301,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_xangst",
- "description": "ABINIT variable vectors (X) of atom positions in cartesian coordinates -length in\nANGSTrom-",
+ "name": "x_abinit_var_magcon_lambda",
+ "description": "ABINIT variable MAGnetization CONstraint LAMBDA parameter",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "min(x_abinit_var_natom,x_abinit_var_natrd)",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 710,
+ "m_parent_index": 302,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_xc_denpos",
- "description": "ABINIT variable eXchange-Correlation - DENsity POSitivity value",
+ "name": "x_abinit_var_magconon",
+ "description": "ABINIT variable turn MAGnetization CONstraint ON",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 711,
+ "m_parent_index": 303,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_xc_tb09_c",
- "description": "ABINIT variable Value of the c parameter in the eXchange-Correlation TB09\nfunctional",
+ "name": "x_abinit_var_max_ncpus",
+ "description": "ABINIT variable MAXimum Number of CPUS",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 712,
+ "m_parent_index": 304,
"m_parent_sub_section": "quantities",
- "name": "x_abinit_var_xcart",
- "description": "ABINIT variable vectors (X) of atom positions in CARTesian coordinates",
+ "name": "x_abinit_var_maxestep",
+ "description": "ABINIT variable MAXimum Electric field STEP",
"categories": [
- "/packages/25/category_definitions/0"
+ "/packages/27/category_definitions/0"
],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "min(x_abinit_var_natom,x_abinit_var_natrd)",
- 3
- ],
- "unit": "atomic_unit_of_length"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 713,
+ "m_parent_index": 305,
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+ "description": "ABINIT variable Number of Non-Self Consistent LOops for Fock exact exchange",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183524,10 +181940,13 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 367,
"m_parent_sub_section": "quantities",
- "name": "x_ams_n_radial_fit_functions",
- "description": "",
+ "name": "x_abinit_var_nobj",
+ "description": "ABINIT variable Number of OBJects",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183536,178 +181955,211 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 368,
"m_parent_sub_section": "quantities",
- "name": "x_ams_cutoff_valence",
- "description": "",
+ "name": "x_abinit_var_nomegasf",
+ "description": "ABINIT variable Number of OMEGA to evaluate the Spectral Function",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 369,
"m_parent_sub_section": "quantities",
- "name": "x_ams_cutoff_core",
- "description": "",
+ "name": "x_abinit_var_nomegasi",
+ "description": "ABINIT variable Number of OMEGA(S) along the Imaginary axis",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 370,
"m_parent_sub_section": "quantities",
- "name": "x_ams_cutoff_valence_kinetic",
- "description": "",
+ "name": "x_abinit_var_nomegasrd",
+ "description": "ABINIT variable Number of OMEGA to evaluate the Sigma Real axis Derivative",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 371,
"m_parent_sub_section": "quantities",
- "name": "x_ams_cutoff_core_kinetic",
- "description": "",
+ "name": "x_abinit_var_normpawu",
+ "description": "ABINIT variable NORMalize atomic PAW+U projector",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
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- "name": "Scf",
- "base_sections": [
- "/packages/0/section_definitions/1"
- ],
- "extends_base_section": true,
- "quantities": [
+ "shape": [
+ "x_abinit_var_ntypat"
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 372,
"m_parent_sub_section": "quantities",
- "name": "x_ams_diis_settings_dirac",
- "description": "",
+ "name": "x_abinit_var_noseinert",
+ "description": "ABINIT variable NOSE thermostat INERTia factor",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
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{
"m_def": "nomad.metainfo.metainfo.Quantity",
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+ "m_parent_index": 373,
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- "name": "x_ams_diis_settings_scf",
- "description": "",
+ "name": "x_abinit_var_np_slk",
+ "description": "ABINIT variable Number of mpi Processors used for ScaLapacK calls",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 374,
"m_parent_sub_section": "quantities",
- "name": "x_ams_growth_factor",
- "description": "",
+ "name": "x_abinit_var_npband",
+ "description": "ABINIT variable Number of Processors at the BAND level",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
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+ "m_parent_index": 375,
"m_parent_sub_section": "quantities",
- "name": "x_ams_shrink_factor",
- "description": "",
+ "name": "x_abinit_var_npfft",
+ "description": "ABINIT variable Number of Processors at the FFT level",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
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+ "m_parent_index": 376,
"m_parent_sub_section": "quantities",
- "name": "x_ams_mix",
- "description": "",
+ "name": "x_abinit_var_nphf",
+ "description": "ABINIT variable Number of Processors for Fock exact exchange",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
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+ "m_parent_index": 377,
"m_parent_sub_section": "quantities",
- "name": "x_ams_degenerate",
- "description": "",
+ "name": "x_abinit_var_npimage",
+ "description": "ABINIT variable Number of Processors at the IMAGE level",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 378,
"m_parent_sub_section": "quantities",
- "name": "x_ams_edegen",
- "description": "",
+ "name": "x_abinit_var_npkpt",
+ "description": "ABINIT variable Number of Processors at the K-Point Level",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
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- "m_parent_index": 7,
+ "m_parent_index": 379,
"m_parent_sub_section": "quantities",
- "name": "x_ams_scfrtx",
- "description": "",
+ "name": "x_abinit_var_nppert",
+ "description": "ABINIT variable Number of Processors at the PERTurbation level",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 380,
"m_parent_sub_section": "quantities",
- "name": "x_ams_convrg",
- "description": "",
+ "name": "x_abinit_var_npsp",
+ "description": "ABINIT variable Number of PSeudoPotentials",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 381,
"m_parent_sub_section": "quantities",
- "name": "x_ams_ncyclx",
- "description": "",
+ "name": "x_abinit_var_npspalch",
+ "description": "ABINIT variable Number of PSeudoPotentials that are \"ALCHemical\"",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183716,39 +182168,28 @@
},
{
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- "m_parent_index": 10,
+ "m_parent_index": 382,
"m_parent_sub_section": "quantities",
- "name": "x_ams_vsplit",
- "description": "",
+ "name": "x_abinit_var_npspinor",
+ "description": "ABINIT variable Number of Processors at the SPINOR level",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- }
- ]
- },
- {
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- "m_parent_index": 27,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.castep.metainfo.castep",
- "section_definitions": [
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- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_vibrational_frequencies",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 383,
"m_parent_sub_section": "quantities",
- "name": "x_castep_number_vibrational_frequencies",
- "description": "Number of vibration frequenices",
+ "name": "x_abinit_var_npulayit",
+ "description": "ABINIT variable Number of PULAY ITerations for SC mixing",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183757,90 +182198,103 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 384,
"m_parent_sub_section": "quantities",
- "name": "x_castep_vibrational_frequencies",
- "description": "Vibration Frequenices (cm-1)",
+ "name": "x_abinit_var_npvel",
+ "description": "ABINIT variable Number of Particle VELocities",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
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- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 385,
"m_parent_sub_section": "quantities",
- "name": "x_castep_vibrationl_frequencies_store",
- "description": "Vibration Frequenices (cm-1)",
+ "name": "x_abinit_var_npweps",
+ "description": "ABINIT variable Number of PlaneWaves for EPSilon (the dielectric matrix)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 386,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ir_store",
- "description": "Irreducible representation in the Point Group",
+ "name": "x_abinit_var_npwkss",
+ "description": "ABINIT variable Number of PlaneWaves in the KSS file",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 387,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ir",
- "description": "Irreducible representation in the Point Group",
+ "name": "x_abinit_var_npwsigx",
+ "description": "ABINIT variable Number of PlaneWaves for SIGma eXchange",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": [
- "x_castep_number_vibrational_frequencies"
- ]
+ "shape": []
},
{
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- "m_parent_index": 5,
+ "m_parent_index": 388,
"m_parent_sub_section": "quantities",
- "name": "x_castep_raman_activity",
- "description": "Raman activity (A**4/amu)",
+ "name": "x_abinit_var_npwwfn",
+ "description": "ABINIT variable Number of PlaneWaves for WaveFunctioNs",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
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- ]
+ "shape": []
},
{
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- "m_parent_index": 6,
+ "m_parent_index": 389,
"m_parent_sub_section": "quantities",
- "name": "x_castep_raman_active",
- "description": "Raman activity (A**4/amu)",
+ "name": "x_abinit_var_nqpt",
+ "description": "ABINIT variable Number of Q - POINTs",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": [
- "x_castep_number_vibrational_frequencies"
- ]
+ "shape": []
},
{
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- "m_parent_index": 7,
+ "m_parent_index": 390,
"m_parent_sub_section": "quantities",
- "name": "x_castep_n_iterations_phonons",
- "description": "Number of iterations in phonons",
+ "name": "x_abinit_var_nqptdm",
+ "description": "ABINIT variable Number of Q-PoinTs for the Dielectric Matrix",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183849,57 +182303,58 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 391,
"m_parent_sub_section": "quantities",
- "name": "x_castep_raman_activity_store",
- "description": "Raman activity (A**4/amu)",
+ "name": "x_abinit_var_nscforder",
+ "description": "ABINIT variable SCaling Function ORDER",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 392,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ir_intensity",
- "description": "IR intensities (D/A)**2/amu",
+ "name": "x_abinit_var_nshiftk",
+ "description": "ABINIT variable Number of SHIFTs for K point grids",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "x_castep_number_vibrational_frequencies"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 393,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ir_intensity_store",
- "description": "IR intensities (D/A)**2/amu",
+ "name": "x_abinit_var_nshiftq",
+ "description": "ABINIT variable Number of SHIFTs for Q point grids",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_band_parameters",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 394,
"m_parent_sub_section": "quantities",
- "name": "x_castep_band_n_bands",
- "description": "x_castep_band_n_bands",
+ "name": "x_abinit_var_nspden",
+ "description": "ABINIT variable Number of SPin-DENsity components",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183908,22 +182363,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 395,
"m_parent_sub_section": "quantities",
- "name": "x_castep_band_conv_tolerance",
- "description": "x_castep_band_conv_tolerance",
+ "name": "x_abinit_var_nspinor",
+ "description": "ABINIT variable Number of SPINORial components of the wavefunctions",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 396,
"m_parent_sub_section": "quantities",
- "name": "x_castep_band_n_iterations",
- "description": "x_castep_band_n_iterations",
+ "name": "x_abinit_var_nsppol",
+ "description": "ABINIT variable Number of SPin POLarization",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183932,31 +182393,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 397,
"m_parent_sub_section": "quantities",
- "name": "x_castep_band_max_cg",
- "description": "x_castep_band_max_cg",
+ "name": "x_abinit_var_nstep",
+ "description": "ABINIT variable Number of (non-)self-consistent field STEPS",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
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- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_core_parameters",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 398,
"m_parent_sub_section": "quantities",
- "name": "x_castep_core_spectra_n_bands",
- "description": "x_castep_core_spectra_n_bands",
+ "name": "x_abinit_var_nsym",
+ "description": "ABINIT variable Number of SYMmetry operations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -183965,76 +182423,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 399,
"m_parent_sub_section": "quantities",
- "name": "x_castep_core_spectra_conv_tolerance",
- "description": "x_castep_core_spectra_conv_tolerance",
+ "name": "x_abinit_var_ntime",
+ "description": "ABINIT variable Number of TIME steps",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
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- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_ts_scf_iteration",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 400,
"m_parent_sub_section": "quantities",
- "name": "x_castep_scf_ts_iteration_energy",
- "description": "SCF_ts_energy",
+ "name": "x_abinit_var_ntimimage",
+ "description": "ABINIT variable Number of TIME steps for IMAGE propagation",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 401,
"m_parent_sub_section": "quantities",
- "name": "x_castep_scf_ts_iteration_energy_change",
- "description": "SCF_ts_energy change",
+ "name": "x_abinit_var_ntypalch",
+ "description": "ABINIT variable Number of TYPe of atoms that are \"ALCHemical\"",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 402,
"m_parent_sub_section": "quantities",
- "name": "x_castep_scf_ts_time",
- "description": "SCF_ts_energy time",
+ "name": "x_abinit_var_ntypat",
+ "description": "ABINIT variable Number of TYPEs of atoms",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_tddft",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 403,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_iteration",
- "description": "Iteration number",
+ "name": "x_abinit_var_ntyppure",
+ "description": "ABINIT variable Number of TYPe of atoms that are \"PURe\"",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184043,22 +182498,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 404,
"m_parent_sub_section": "quantities",
- "name": "x_castep_wall_time",
- "description": "Iteration wall time (s)",
+ "name": "x_abinit_var_nucdipmom",
+ "description": "ABINIT variable NUClear DIPole MOMents",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natom",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 405,
"m_parent_sub_section": "quantities",
- "name": "x_castep_state_number",
- "description": "state number",
+ "name": "x_abinit_var_nwfshist",
+ "description": "ABINIT variable Number of WaveFunctionS HISTory",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184067,74 +182531,76 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 406,
"m_parent_sub_section": "quantities",
- "name": "x_castep_state_energy",
- "description": "state energy",
+ "name": "x_abinit_var_objaat",
+ "description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_objan"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 407,
"m_parent_sub_section": "quantities",
- "name": "x_castep_state_energy_error",
- "description": "state energy error",
+ "name": "x_abinit_var_objaax",
+ "description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 408,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_calculation_time",
- "description": "calculation time",
+ "name": "x_abinit_var_objan",
+ "description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_atom_ionic_velocities",
- "description": "-"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_atom_positions_optim",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 409,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_angle_alpha_optim",
- "description": "Simulation cell angle alpha",
+ "name": "x_abinit_var_objarf",
+ "description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 410,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_angle_beta_optim",
- "description": "Simulation cell angle beta",
+ "name": "x_abinit_var_objaro",
+ "description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -184143,79 +182609,90 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 411,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_angle_gamma_optim",
- "description": "Simulation cell angle gamma",
+ "name": "x_abinit_var_objatr",
+ "description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 412,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_length_a_optim",
- "description": "a unit cell edge length",
+ "name": "x_abinit_var_objbat",
+ "description": "ABINIT variable OBJect A : list of AToms, OBJect B : list of AToms",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 413,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_length_b_optim",
- "description": "b unit cell edge length",
+ "name": "x_abinit_var_objbax",
+ "description": "ABINIT variable OBJect A : AXis, OBJect B : AXis",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 414,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_length_c_optim",
- "description": "c unit cell edge length",
+ "name": "x_abinit_var_objbn",
+ "description": "ABINIT variable OBJect A : Number of atoms, OBJect B : Number of atoms",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_atom_positions",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 415,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_angle_alpha",
- "description": "Simulation cell angle alpha",
+ "name": "x_abinit_var_objbrf",
+ "description": "ABINIT variable OBJect A : Repetition Factors, OBJect B : Repetition Factors",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 416,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_angle_beta",
- "description": "Simulation cell angle beta",
+ "name": "x_abinit_var_objbro",
+ "description": "ABINIT variable OBJect A : ROtations, OBJect B : ROtations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -184224,374 +182701,349 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 417,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_angle_gamma",
- "description": "Simulation cell angle gamma",
+ "name": "x_abinit_var_objbtr",
+ "description": "ABINIT variable OBJect A : TRanslations, OBJect B : TRanslations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 418,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_length_a",
- "description": "a unit cell edge length",
+ "name": "x_abinit_var_occ",
+ "description": "ABINIT variable OCCupation numbers",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "sum(x_abinit_var_nband)"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 419,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_length_b",
- "description": "b unit cell edge length",
+ "name": "x_abinit_var_occopt",
+ "description": "ABINIT variable OCCupation OPTion",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 420,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_length_c",
- "description": "c unit cell edge length",
+ "name": "x_abinit_var_omegasimax",
+ "description": "ABINIT variable OMEGA to evaluate Sigma along the Imaginary axis D: MAXimal value",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_cell_optim",
- "description": "-",
- "quantities": [
+ "shape": [],
+ "unit": "hartree"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 421,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_vector_optim",
- "description": "Temporay storage for cell vectors",
+ "name": "x_abinit_var_omegasrdmax",
+ "description": "ABINIT variable OMEGA to evaluate the Sigma Real axis Derivative : MAXimal value",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_cell",
- "description": "-",
- "quantities": [
+ "shape": [],
+ "unit": "hartree"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 422,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cell_vector",
- "description": "Temporay storage for cell vectors",
+ "name": "x_abinit_var_optcell",
+ "description": "ABINIT variable OPTimize the CELL shape and dimensions",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_collect_scf_eigenvalues",
- "description": "-"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_eigenvalues_1",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 423,
"m_parent_sub_section": "quantities",
- "name": "x_castep_store_eigenvalues_1",
- "description": "Temporary storing eigenvalues",
+ "name": "x_abinit_var_optdriver",
+ "description": "ABINIT variable OPTions for the DRIVER",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_eigenvalues",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 424,
"m_parent_sub_section": "quantities",
- "name": "x_castep_store_eigenvalues",
- "description": "Temporary storing eigenvalues",
+ "name": "x_abinit_var_optforces",
+ "description": "ABINIT variable OPTions for the calculation of FORCES",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_functional_definition",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 425,
"m_parent_sub_section": "quantities",
- "name": "x_castep_functional_type",
- "description": "XC functional definition in CASTEP convention",
+ "name": "x_abinit_var_optnlxccc",
+ "description": "ABINIT variable OPTion for the calculation of Non-Linear eXchange-Correlation Core\nCorrection",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 426,
"m_parent_sub_section": "quantities",
- "name": "x_castep_functional_weight",
- "description": "XC functional weight in CASTEP convention",
+ "name": "x_abinit_var_optstress",
+ "description": "ABINIT variable OPTion for the computation of STRess",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_functionals",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 427,
"m_parent_sub_section": "quantities",
- "name": "x_castep_functional_name",
- "description": "XC functional in CASTEP convention",
+ "name": "x_abinit_var_ortalg",
+ "description": "ABINIT variable ORThogonalisation ALGorithm",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_population_analysis",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 428,
"m_parent_sub_section": "quantities",
- "name": "x_castep_mulliken_atom_index",
- "description": "Mulliken_atom_index",
+ "name": "x_abinit_var_papiopt",
+ "description": "ABINIT variable PAPI OPTion",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 429,
"m_parent_sub_section": "quantities",
- "name": "x_castep_mulliken_atom",
- "description": "Mulliken_atom kind",
+ "name": "x_abinit_var_paral_atom",
+ "description": "ABINIT variable activate PARALelization over (paw) ATOMic sites",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 430,
"m_parent_sub_section": "quantities",
- "name": "x_castep_orbital_contributions",
- "description": "Mulliken_contributions",
+ "name": "x_abinit_var_paral_kgb",
+ "description": "ABINIT variable activate PARALelization over K-point, G-vectors and Bands",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 431,
"m_parent_sub_section": "quantities",
- "name": "x_castep_orbital_s",
- "description": "Mulliken_contribution_orbital s",
+ "name": "x_abinit_var_paral_rf",
+ "description": "ABINIT variable activate PARALlelization over Response Function perturbations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_atoms"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 432,
"m_parent_sub_section": "quantities",
- "name": "x_castep_orbital_p",
- "description": "Mulliken_contribution_orbital p",
+ "name": "x_abinit_var_pawcpxocc",
+ "description": "ABINIT variable PAW - use ComPleX rhoij OCCupancies",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_atoms"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 433,
"m_parent_sub_section": "quantities",
- "name": "x_castep_orbital_d",
- "description": "Mulliken_contribution_orbital d",
+ "name": "x_abinit_var_pawcross",
+ "description": "ABINIT variable PAW - add CROSS term in oscillator strengths",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_atoms"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 434,
"m_parent_sub_section": "quantities",
- "name": "x_castep_orbital_f",
- "description": "Mulliken_contribution_orbital f",
+ "name": "x_abinit_var_pawecutdg",
+ "description": "ABINIT variable PAW - Energy CUToff for the Double Grid",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "number_of_atoms"
- ]
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 435,
"m_parent_sub_section": "quantities",
- "name": "x_castep_total_orbital",
- "description": "Mulliken_total_contribution",
+ "name": "x_abinit_var_pawfatbnd",
+ "description": "ABINIT variable PAW: print band structure in the FAT-BaND representation",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_atoms"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 436,
"m_parent_sub_section": "quantities",
- "name": "x_castep_mulliken_charge_store",
- "description": "Mulliken_charges",
+ "name": "x_abinit_var_pawlcutd",
+ "description": "ABINIT variable PAW - L angular momentum used to CUT the development in moments of\nthe Densitites",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 437,
"m_parent_sub_section": "quantities",
- "name": "x_castep_mulliken_charge",
- "description": "Mulliken_charges",
+ "name": "x_abinit_var_pawlmix",
+ "description": "ABINIT variable PAW - maximum L used in the spherical part MIXing",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_atoms"
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_geom_optimisation_method",
- "description": "-",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 438,
"m_parent_sub_section": "quantities",
- "name": "x_castep_geometry_optim_method",
- "description": "Determines optimisation method used",
+ "name": "x_abinit_var_pawmixdg",
+ "description": "ABINIT variable PAW - MIXing is done (or not) on the (fine) Double Grid",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_optics_parameters",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 439,
"m_parent_sub_section": "quantities",
- "name": "x_castep_optics_n_bands",
- "description": "optics_number_of_bands",
+ "name": "x_abinit_var_pawnhatxc",
+ "description": "ABINIT variable PAW - Flag for exact computation of gradients of NHAT density in\neXchange-Correlation.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184600,31 +183052,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 440,
"m_parent_sub_section": "quantities",
- "name": "x_castep_optics_tolerance",
- "description": "optics_band_convergence_tolerance",
+ "name": "x_abinit_var_pawnphi",
+ "description": "ABINIT variable PAW - Number of PHI angles used to discretize the sphere around\neach atom.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_tddft_parameters",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 441,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_n_excited_states",
- "description": "number of excited states",
+ "name": "x_abinit_var_pawntheta",
+ "description": "ABINIT variable PAW - Number of THETA angles used to discretize the sphere around\neach atom.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184633,10 +183082,13 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 442,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_n_states_forces",
- "description": "number of states for forces",
+ "name": "x_abinit_var_pawnzlm",
+ "description": "ABINIT variable PAW - only compute Non-Zero LM-moments of the contributions to the\ndensity from the spheres",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184645,22 +183097,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 443,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_state_tolerance",
- "description": "tolerance (eV)",
+ "name": "x_abinit_var_pawoptmix",
+ "description": "ABINIT variable PAW - OPTion for the MIXing of the spherical part",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 444,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_state_tolerance_window",
- "description": "tolerance window iterations",
+ "name": "x_abinit_var_pawoptosc",
+ "description": "ABINIT variable PAW - OPTion for the computation of the OSCillator matrix elements",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184669,22 +183127,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 445,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_max_iter",
- "description": "max number iterations",
+ "name": "x_abinit_var_pawovlp",
+ "description": "ABINIT variable PAW - spheres OVerLap allowed (in percentage)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 446,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_extra_states",
- "description": "number of extra states",
+ "name": "x_abinit_var_pawprt_b",
+ "description": "ABINIT variable PAW print band",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -184693,701 +183157,683 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 447,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_functional",
- "description": "tddft functional",
+ "name": "x_abinit_var_pawprt_k",
+ "description": "ABINIT variable PAW print k-point",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 448,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_method",
- "description": "tddft method",
+ "name": "x_abinit_var_pawprtden",
+ "description": "ABINIT variable PAW: PRinT total physical electron DENsity",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 449,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_eigenmethod",
- "description": "tddft eigenmethod",
+ "name": "x_abinit_var_pawprtdos",
+ "description": "ABINIT variable PAW: PRinT partial DOS contributions",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 450,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_approximation",
- "description": "tddft approximation",
+ "name": "x_abinit_var_pawprtvol",
+ "description": "ABINIT variable PAW: PRinT VOLume",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 451,
"m_parent_sub_section": "quantities",
- "name": "x_castep_tddft_position_op",
- "description": "tddft position operator",
+ "name": "x_abinit_var_pawprtwf",
+ "description": "ABINIT variable PAW: PRinT WaveFunctions",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_phonons",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 452,
"m_parent_sub_section": "quantities",
- "name": "x_castep_phonon_method",
- "description": "Phonon calculation method",
+ "name": "x_abinit_var_pawspnorb",
+ "description": "ABINIT variable PAW - option for SPiN-ORBit coupling",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 453,
"m_parent_sub_section": "quantities",
- "name": "x_castep_DFPT_solver_method",
- "description": "Phonon DFPT solver method",
+ "name": "x_abinit_var_pawstgylm",
+ "description": "ABINIT variable PAW - option for the STorage of G_l(r).YLM(r)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 454,
"m_parent_sub_section": "quantities",
- "name": "x_castep_phonon_tolerance",
- "description": "Phonon calculation tolerance (eV/A**2)",
+ "name": "x_abinit_var_pawsushat",
+ "description": "ABINIT variable PAW - SUSceptibility, inclusion of HAT (compensation charge)\ncontribution",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 455,
"m_parent_sub_section": "quantities",
- "name": "x_castep_phonon_cycles",
- "description": "Phonon calculation cycles",
+ "name": "x_abinit_var_pawujat",
+ "description": "ABINIT variable PAW+macro_UJ, ATom number",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 456,
"m_parent_sub_section": "quantities",
- "name": "x_castep_band_tolerance",
- "description": "Phonon band convergence tolerance window",
+ "name": "x_abinit_var_pawujrad",
+ "description": "ABINIT variable PAW+macro_UJ, sphere RADius",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_density_mixing_parameters",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 457,
"m_parent_sub_section": "quantities",
- "name": "x_castep_density_mixing_scheme",
- "description": "density_mixing_scheme",
+ "name": "x_abinit_var_pawujv",
+ "description": "ABINIT variable PAW+macro_UJ, potential shift (V)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 458,
"m_parent_sub_section": "quantities",
- "name": "x_castep_density_mixing_length",
- "description": "density_mixing_scheme_length",
+ "name": "x_abinit_var_pawusecp",
+ "description": "ABINIT variable PAW - option for the USE of CPrj in memory (cprj=WF projected with\nNL projector)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 459,
"m_parent_sub_section": "quantities",
- "name": "x_castep_charge_density_mixing_amplitude",
- "description": "charge_density_mixing_amplitude",
+ "name": "x_abinit_var_pawxcdev",
+ "description": "ABINIT variable PAW - choice for eXchange-Correlation DEVelopment (spherical part)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 460,
"m_parent_sub_section": "quantities",
- "name": "x_castep_cut_off_energy_for_mixing",
- "description": "charge_density_mixing_cut_off_energy_for_mixing (A)",
+ "name": "x_abinit_var_ph_intmeth",
+ "description": "ABINIT variable PHonon: INTegration METHod",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_population_analysis_parameters",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 461,
"m_parent_sub_section": "quantities",
- "name": "x_castep_population_analysis_cutoff",
- "description": "Population_analysis_cutoff_(A)",
+ "name": "x_abinit_var_ph_ndivsm",
+ "description": "ABINIT variable PHonon: number of divisions for sampling the smallest segment",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_ts_scf",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 462,
"m_parent_sub_section": "quantities",
- "name": "x_castep_scf_ts_total",
- "description": "SCF_ts_energy Total",
+ "name": "x_abinit_var_ph_ngqpt",
+ "description": "ABINIT variable PHonon: Number of Grid points for Q-PoinT mesh.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 463,
"m_parent_sub_section": "quantities",
- "name": "x_castep_scf_ts_total_energy_free",
- "description": "SCF_ts_energy Total free",
+ "name": "x_abinit_var_ph_nqpath",
+ "description": "ABINIT variable PHonon: numer of Q-points defining the PATH",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
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+ "description": "ABINIT variable Projected Local Orbital WANnier functions, Number of ATOMs",
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},
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+ "description": "ABINIT variable Projected Local Orbital WANnier functions, Number of Translation\non which the real space values ofenergy are computed",
+ "categories": [
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- "description": "x_castep_Initialisation_time",
+ "name": "x_abinit_var_plowan_projcalc",
+ "description": "ABINIT variable Projected Local Orbital WANnier functions, PROJectors values to\nuse for CALCulation",
+ "categories": [
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"type": {
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- "quantities": [
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+ ]
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+ "m_parent_index": 481,
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- "description": "Temporary storing converged Raman susceptibility tensor",
+ "name": "x_abinit_var_plowan_realspace",
+ "description": "ABINIT variable Projected Local Orbital WANnier functions, activate REAL SPACE\ncalculation.",
+ "categories": [
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+ ],
"type": {
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+ "m_parent_index": 482,
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- "name": "x_castep_raman_tensor",
- "description": "Ramen tensor",
+ "name": "x_abinit_var_polcen",
+ "description": "ABINIT variable POLarization for Centrosymmetric geometry",
+ "categories": [
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"type": {
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},
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3
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- "name": "x_castep_energy_threshold",
- "description": "Energy Threshold",
+ "name": "x_abinit_var_posdoppler",
+ "description": "ABINIT variable POSitron computation of DOPPLER broadening",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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+ "type_data": "int32"
},
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},
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+ "m_parent_index": 484,
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- "name": "x_castep_max_iter",
- "description": "Number of maximum iterations steps",
+ "name": "x_abinit_var_positron",
+ "description": "ABINIT variable POSITRON calculation",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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+ "type_data": "int32"
},
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},
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+ "m_parent_index": 485,
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- "name": "x_castep_smearing_kind",
- "description": "Smearing kind",
+ "name": "x_abinit_var_posnstep",
+ "description": "ABINIT variable POSitron calculation: max. Number of STEPs for the two-component\nDFT",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
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+ "type_kind": "numpy",
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},
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+ "m_parent_index": 486,
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- "name": "x_castep_smearing_width",
- "description": "Smearing width",
+ "name": "x_abinit_var_posocc",
+ "description": "ABINIT variable POSitron calculation: OCCupation number for the positron",
+ "categories": [
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+ ],
"type": {
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- "description": "-",
- "quantities": [
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{
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- "m_parent_index": 0,
+ "m_parent_index": 487,
"m_parent_sub_section": "quantities",
- "name": "x_castep_theory_level",
- "description": "Electronic spectroscopy parameters theory level",
+ "name": "x_abinit_var_postoldfe",
+ "description": "ABINIT variable POSITRON calculation: TOLerance on the DiFference of total Energy",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 488,
"m_parent_sub_section": "quantities",
- "name": "x_castep_spectroscopy_calculation",
- "description": "Electronic spectroscopy parameters calculation type",
+ "name": "x_abinit_var_postoldff",
+ "description": "ABINIT variable POSitron calculation: TOLerance on the DiFference of Forces",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 489,
"m_parent_sub_section": "quantities",
- "name": "x_castep_spec_max_iter",
- "description": "Max number of iterations",
+ "name": "x_abinit_var_ppmfrq",
+ "description": "ABINIT variable Plasmon Pole Model FReQuency",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
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- "m_parent_index": 3,
+ "m_parent_index": 490,
"m_parent_sub_section": "quantities",
- "name": "x_castep_spec_max_steps",
- "description": "Max number of steps",
+ "name": "x_abinit_var_ppmodel",
+ "description": "ABINIT variable Plasmon Pole MODEL",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -185396,10 +183842,13 @@
},
{
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- "m_parent_index": 4,
+ "m_parent_index": 491,
"m_parent_sub_section": "quantities",
- "name": "x_castep_spec_max_bands",
- "description": "Max number of bands",
+ "name": "x_abinit_var_prepanl",
+ "description": "ABINIT variable PREPAre Non-Linear response calculation",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -185408,763 +183857,808 @@
},
{
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- "m_parent_index": 5,
+ "m_parent_index": 492,
"m_parent_sub_section": "quantities",
- "name": "x_castep_spec_tolerance",
- "description": "Tolerance (eV)",
+ "name": "x_abinit_var_prepgkk",
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- "name": "x_castep_ts_positions_pro_store",
- "description": "ts_energy_positions_pro_store",
+ "name": "x_abinit_var_prtvdw",
+ "description": "ABINIT variable PRinT Van Der Waals file",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
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},
{
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- "m_parent_index": 3,
+ "m_parent_index": 526,
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- "name": "x_castep_ts_cell_vectors_pro_store",
- "description": "ts_cell_vectors_pro",
+ "name": "x_abinit_var_prtvha",
+ "description": "ABINIT variable PRinT V_HArtree",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
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- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_ts_parameters",
- "description": "-",
- "quantities": [
+ },
{
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- "m_parent_index": 0,
+ "m_parent_index": 527,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ts_method",
- "description": "ts_method",
+ "name": "x_abinit_var_prtvhxc",
+ "description": "ABINIT variable PRinT V_HXC",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
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},
{
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- "m_parent_index": 1,
+ "m_parent_index": 528,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ts_protocol",
- "description": "ts_protocol",
+ "name": "x_abinit_var_prtvol",
+ "description": "ABINIT variable PRinT VOLume",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
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},
{
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- "m_parent_index": 2,
+ "m_parent_index": 529,
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- "name": "x_castep_ts_number_qst",
- "description": "ts_qst_iterations",
+ "name": "x_abinit_var_prtvolimg",
+ "description": "ABINIT variable PRinT VOLume for IMaGes",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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- "type_data": "float64"
+ "type_data": "int32"
},
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},
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- "name": "x_castep_ts_number_cg",
- "description": "ts_number_of_cg_iterations",
+ "name": "x_abinit_var_prtvpsp",
+ "description": "ABINIT variable PRinT V_PSeudoPotential",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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- "type_data": "float64"
+ "type_data": "int32"
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},
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+ "m_parent_index": 531,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ts_force_tolerance",
- "description": "ts_force_tolerance (eV/A)",
+ "name": "x_abinit_var_prtvxc",
+ "description": "ABINIT variable PRinT V_XC",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
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+ "m_parent_index": 532,
"m_parent_sub_section": "quantities",
- "name": "x_castep_ts_displacement_tolerance",
- "description": "ts_displacement_tolerance (A)",
+ "name": "x_abinit_var_prtwant",
+ "description": "ABINIT variable PRinT WANT file",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
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- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_DFT_SEDC",
- "description": "-",
- "quantities": [
+ },
{
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- "m_parent_index": 0,
+ "m_parent_index": 533,
"m_parent_sub_section": "quantities",
- "name": "x_castep_correction_energy",
- "description": "correlation energy",
+ "name": "x_abinit_var_prtwf",
+ "description": "ABINIT variable PRinT the WaveFunction",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
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- "m_parent_index": 1,
+ "m_parent_index": 534,
"m_parent_sub_section": "quantities",
- "name": "x_castep_de_atom",
- "description": "dE/atom",
+ "name": "x_abinit_var_prtwf_full",
+ "description": "ABINIT variable PRinT Wavefunction file on the FULL mesh",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
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- "m_parent_index": 2,
+ "m_parent_index": 535,
"m_parent_sub_section": "quantities",
- "name": "x_castep_dfmax_atom",
- "description": "dfmax/atom",
+ "name": "x_abinit_var_prtxml",
+ "description": "ABINIT variable PRinT an XML output",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
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- "m_parent_index": 3,
+ "m_parent_index": 536,
"m_parent_sub_section": "quantities",
- "name": "x_castep_structure_energy_corr",
- "description": "structure energy correction",
+ "name": "x_abinit_var_ptcharge",
+ "description": "ABINIT variable PoinT CHARGEs",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ntypat"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 537,
"m_parent_sub_section": "quantities",
- "name": "x_castep_PBC_image_inter_corr",
- "description": "PBC image interaction corr.",
+ "name": "x_abinit_var_ptgroupma",
+ "description": "ABINIT variable PoinT GROUP number for the MAgnetic space group",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
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- "m_parent_index": 5,
+ "m_parent_index": 538,
"m_parent_sub_section": "quantities",
- "name": "x_castep_total_energy_correction",
- "description": "total energy correction",
+ "name": "x_abinit_var_pvelmax",
+ "description": "ABINIT variable Particle VELocity MAXimum",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
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+ ]
},
{
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- "m_parent_index": 6,
+ "m_parent_index": 539,
"m_parent_sub_section": "quantities",
- "name": "x_castep_total_fmax_correction",
- "description": "correction F max ev/A",
+ "name": "x_abinit_var_qmass",
+ "description": "ABINIT variable Q thermostat mass",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_nnos"
+ ]
},
{
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- "m_parent_index": 7,
+ "m_parent_index": 540,
"m_parent_sub_section": "quantities",
- "name": "x_castep_shell",
- "description": "shell",
+ "name": "x_abinit_var_qprtrb",
+ "description": "ABINIT variable Q-wavevector of the PERTurbation",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
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},
{
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- "m_parent_index": 8,
+ "m_parent_index": 541,
"m_parent_sub_section": "quantities",
- "name": "x_castep_total_dispersion_corrected_free_energy",
- "description": "total_dispersion_corrected_free_energy",
+ "name": "x_abinit_var_qpt",
+ "description": "ABINIT variable Q PoinT",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 542,
"m_parent_sub_section": "quantities",
- "name": "x_castep_disp_corrected_energy_total_T0",
- "description": "dispersion corrected zero point",
+ "name": "x_abinit_var_qptdm",
+ "description": "ABINIT variable Q-PoinTs for the Dielectric Matrix",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
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- }
- ]
- },
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- "m_parent_index": 45,
- "m_parent_sub_section": "section_definitions",
- "name": "x_castep_section_van_der_Waals_parameters",
- "description": "-",
- "quantities": [
+ "shape": [
+ "x_abinit_var_nqptdm",
+ 3
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 543,
"m_parent_sub_section": "quantities",
- "name": "x_castep_disp_method_name",
- "description": "Name type",
+ "name": "x_abinit_var_qptn",
+ "description": "ABINIT variable Q-PoinT re-Normalized",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
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+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 544,
"m_parent_sub_section": "quantities",
- "name": "x_castep_Parameter_d",
- "description": "Parameter for dispersion method G06",
+ "name": "x_abinit_var_qptnrm",
+ "description": "ABINIT variable Q PoinTs NoRMalization",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -186173,515 +184667,451 @@
},
{
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- "m_parent_index": 2,
+ "m_parent_index": 545,
"m_parent_sub_section": "quantities",
- "name": "x_castep_Parameter_LAMBDA",
- "description": "Parameter for dispersion method OBS",
+ "name": "x_abinit_var_qptopt",
+ "description": "ABINIT variable QPoinTs OPTion",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
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- "m_parent_index": 3,
+ "m_parent_index": 546,
"m_parent_sub_section": "quantities",
- "name": "x_castep_Parameter_n",
- "description": "Parameter for dispersion method OBS",
+ "name": "x_abinit_var_qptrlatt",
+ "description": "ABINIT variable Q - PoinTs grid : Real space LATTice",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
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+ 3
+ ]
},
{
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- "m_parent_index": 4,
+ "m_parent_index": 547,
"m_parent_sub_section": "quantities",
- "name": "x_castep_Parameter_s6",
- "description": "Parameter for dispersion method G06",
+ "name": "x_abinit_var_quadmom",
+ "description": "ABINIT variable QUADrupole MOMents",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_ntypat"
+ ]
},
{
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- "m_parent_index": 5,
+ "m_parent_index": 548,
"m_parent_sub_section": "quantities",
- "name": "x_castep_Parameter_sR",
- "description": "Parameter for dispersion method TS",
+ "name": "x_abinit_var_random_atpos",
+ "description": "ABINIT variable RANDOM ATomic POSitions",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
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- }
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- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "quantities": [
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{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 549,
"m_parent_sub_section": "quantities",
- "name": "x_castep_atom_forces",
- "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-\ntransformation (rigid body) filtering and including constraints, if present. The\nderivatives with respect to displacements of the nuclei in the gradient are\nevaluated according to the coordinate system defined in coordinate_system. In\naddition, these forces are obtained by filtering out the unitary transformations\n(translations of the center of mass and rigid rotations of the whole system, when\nnon periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces\ndue to constraints like fixed atoms, distances, angles, dihedrals, and so on, are\nhere included (see atom_forces_raw for the unfiltered counterpart).",
+ "name": "x_abinit_var_ratsph",
+ "description": "ABINIT variable Radii of the ATomic SPHere(s)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_atoms",
- 3
+ "x_abinit_var_ntypat"
]
},
{
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- "m_parent_index": 1,
+ "m_parent_index": 550,
"m_parent_sub_section": "quantities",
- "name": "x_castep_basis_set_planewave_cutoff_iteration_0",
- "description": "cutoff at iteration 0 of geometry optimisation",
+ "name": "x_abinit_var_ratsph_extra",
+ "description": "ABINIT variable Radii of the ATomic SPHere(s) in the EXTRA set",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 551,
"m_parent_sub_section": "quantities",
- "name": "x_castep_compiler",
- "description": "Compiler name",
+ "name": "x_abinit_var_rcut",
+ "description": "ABINIT variable Radius of the CUT-off for coulomb interaction",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
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- "m_parent_index": 3,
+ "m_parent_index": 552,
"m_parent_sub_section": "quantities",
- "name": "x_castep_constants_reference",
- "description": "Fundamental constant data source",
+ "name": "x_abinit_var_recefermi",
+ "description": "ABINIT variable RECursion - initial guess of the FERMI Energy",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 553,
"m_parent_sub_section": "quantities",
- "name": "x_castep_fft_library",
- "description": "fft library name",
+ "name": "x_abinit_var_recgratio",
+ "description": "ABINIT variable RECursion - Grid Ratio",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
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- "m_parent_index": 5,
+ "m_parent_index": 554,
"m_parent_sub_section": "quantities",
- "name": "x_castep_geom_converged",
- "description": "CASTEP_geom_converged",
+ "name": "x_abinit_var_recnpath",
+ "description": "ABINIT variable RECursion - Number of point for PATH integral calculations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 555,
"m_parent_sub_section": "quantities",
- "name": "x_castep_maths_library",
- "description": "Maths library name",
+ "name": "x_abinit_var_recnrec",
+ "description": "ABINIT variable RECursion - Number of RECursions",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
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- "m_parent_index": 7,
+ "m_parent_index": 556,
"m_parent_sub_section": "quantities",
- "name": "x_castep_program_compilation_date",
- "description": "Compilation date (string)",
+ "name": "x_abinit_var_recptrott",
+ "description": "ABINIT variable RECursion - TROTTer P parameter",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 557,
"m_parent_sub_section": "quantities",
- "name": "x_castep_program_compilation_time",
- "description": "Compilation time (string)",
+ "name": "x_abinit_var_recrcut",
+ "description": "ABINIT variable RECursion - CUTing Radius",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 558,
"m_parent_sub_section": "quantities",
- "name": "x_castep_program_execution_date",
- "description": "Run execution date (string)",
+ "name": "x_abinit_var_rectesteg",
+ "description": "ABINIT variable RECursion - TEST on Electron Gas",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
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},
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@@ -186690,10 +185120,13 @@
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@@ -186702,314 +185135,322 @@
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+ "name": "x_abinit_var_slabzbeg",
+ "description": "ABINIT variable jellium SLAB BEGinning edge along the Z direction",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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- "type_data": "str"
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},
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},
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+ "m_parent_index": 585,
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- "name": "x_castep_atom_ionic_velocities",
- "description": "Temporary storing atomic positions",
+ "name": "x_abinit_var_slabzend",
+ "description": "ABINIT variable jellium SLAB ENDing edge along the Z direction",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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},
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+ "shape": []
},
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+ "m_parent_index": 586,
"m_parent_sub_section": "quantities",
- "name": "x_castep_store_optimised_atom_labels",
- "description": "Temporary storing atomic positions",
+ "name": "x_abinit_var_smdelta",
+ "description": "ABINIT variable SMeared DELTA function",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
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},
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+ "m_parent_index": 587,
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- "name": "x_castep_store_optimised_atom_positions",
- "description": "Temporary storing atomic positions",
+ "name": "x_abinit_var_so_psp",
+ "description": "ABINIT variable Spin-Orbit treatment for each PSeudoPotential",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
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+ "type_kind": "numpy",
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- "name": "x_castep_section_cell_optim",
- "sub_section": "/packages/27/section_definitions/8",
- "repeats": true
+ "shape": [
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+ ]
},
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- "extends_base_section": true,
- "quantities": [
{
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+ "m_parent_index": 588,
"m_parent_sub_section": "quantities",
- "name": "x_castep_basis_set_planewave_cutoff",
- "description": "Temporary storing plane wave cutoff as string",
+ "name": "x_abinit_var_spbroad",
+ "description": "ABINIT variable SPectral BROADening",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
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+ "unit": "hartree"
},
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+ "m_parent_index": 589,
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- "name": "x_castep_size_std_grid",
- "description": "size of standard grid (eV)",
+ "name": "x_abinit_var_spgaxor",
+ "description": "ABINIT variable SPace Group : AXes ORientation",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
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+ "type_data": "int32"
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},
{
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+ "m_parent_index": 590,
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- "name": "x_castep_size_fine_grid",
- "description": "sise of fine grid (1/A)",
+ "name": "x_abinit_var_spgorig",
+ "description": "ABINIT variable SPace Group : ORIGin",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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- "base_sections": [
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- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 591,
"m_parent_sub_section": "quantities",
- "name": "x_castep_enthalpy",
- "description": "CASTEP_Enthalpy",
+ "name": "x_abinit_var_spgroup",
+ "description": "ABINIT variable SPace GROUP number",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 592,
"m_parent_sub_section": "quantities",
- "name": "x_castep_frequency",
- "description": "CASTEP_frequency (cm-1)",
+ "name": "x_abinit_var_spgroupma",
+ "description": "ABINIT variable SPace GROUP number defining a MAgnetic space group",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 593,
"m_parent_sub_section": "quantities",
- "name": "x_castep_improved_energy_total",
- "description": "md_forces",
+ "name": "x_abinit_var_spinat",
+ "description": "ABINIT variable SPIN for AToms",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "min(x_abinit_var_natom,x_abinit_var_natrd)",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 594,
"m_parent_sub_section": "quantities",
- "name": "x_castep_frame_time_0",
- "description": "CASTEP_store_t_md_frame",
+ "name": "x_abinit_var_spinmagntarget",
+ "description": "ABINIT variable SPIN-MAGNetization TARGET",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -187018,46 +185459,59 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 595,
"m_parent_sub_section": "quantities",
- "name": "x_castep_geom_iteration_index",
- "description": "Index for number of iterations in geometry optimisation",
+ "name": "x_abinit_var_spmeth",
+ "description": "ABINIT variable SPectral METHod",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 596,
"m_parent_sub_section": "quantities",
- "name": "x_castep_store_atom_forces",
- "description": "Temporary storing converged atom forces (ev/A)",
+ "name": "x_abinit_var_spnorbscl",
+ "description": "ABINIT variable SPin-ORBit SCaLing",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 597,
"m_parent_sub_section": "quantities",
- "name": "x_castep_initial_scf_iteration_wall_time",
- "description": "Initial SCF iteration wall time",
+ "name": "x_abinit_var_stmbias",
+ "description": "ABINIT variable Scanning Tunneling Microscopy BIAS voltage",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "hartree"
},
{
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- "m_parent_index": 7,
+ "m_parent_index": 598,
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- "name": "x_castep_total_dispersion_corrected_energy",
- "description": "Total electronic energy that includes dispersion energy computed with\nDisp_method_name not corrected for finite basis-set",
+ "name": "x_abinit_var_strfact",
+ "description": "ABINIT variable STRess FACTor",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -187066,1748 +185520,2148 @@
},
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- "m_parent_index": 8,
+ "m_parent_index": 599,
"m_parent_sub_section": "quantities",
- "name": "x_castep_total_energy_corrected_for_finite_basis",
- "description": "CASTEP_total_energy_corrected_for_finite_basis",
+ "name": "x_abinit_var_string_algo",
+ "description": "ABINIT variable STRING method ALGOrithm",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 600,
"m_parent_sub_section": "quantities",
- "name": "x_castep_total_energy_corrected_for_finite_basis_store",
- "description": "CASTEP_total_energy_corrected_for_finite_basis_store",
+ "name": "x_abinit_var_strprecon",
+ "description": "ABINIT variable STRess PRECONditioner",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 601,
"m_parent_sub_section": "quantities",
- "name": "energy_total_scf_iteration_list",
- "description": "Total electronic energy calculated with XC_method_scf during the scf iterations is\nstored in a list",
+ "name": "x_abinit_var_strtarget",
+ "description": "ABINIT variable STRess TARGET",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
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+ 6
]
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- "repeats": true
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},
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- "name": "x_castep_section_spin_number",
- "sub_section": "/packages/27/section_definitions/30",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 602,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_symafm",
+ "description": "ABINIT variable SYMmetries, Anti-FerroMagnetic characteristics",
+ "categories": [
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+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
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+ "shape": [
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},
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- "sub_section": "/packages/27/section_definitions/31",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 603,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_symchi",
+ "description": "ABINIT variable SYMmetryze \\chi_o",
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- "quantities": [
{
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+ "m_parent_index": 604,
"m_parent_sub_section": "quantities",
- "name": "x_castep_functional_and_weight",
- "description": "XC functional+weight in CASTEP convention",
+ "name": "x_abinit_var_symdynmat",
+ "description": "ABINIT variable SYMmetrize the DYNamical MATrix",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
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- "sub_section": "/packages/27/section_definitions/14",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 605,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_symmorphi",
+ "description": "ABINIT variable SYMMORPHIc symmetry operations",
+ "categories": [
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+ ],
+ "type": {
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- "extends_base_section": true,
- "quantities": [
{
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+ "m_parent_index": 606,
"m_parent_sub_section": "quantities",
- "name": "x_castep_thermostat_target_temperature",
- "description": "thermostat_target_temperature(K)",
+ "name": "x_abinit_var_symrel",
+ "description": "ABINIT variable SYMmetry in REaL space",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "kelvin"
+ "shape": [
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+ 3,
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 607,
"m_parent_sub_section": "quantities",
- "name": "x_castep_barostat_type",
- "description": "barostat_type",
+ "name": "x_abinit_var_symsigma",
+ "description": "ABINIT variable SYMmetrization of SIGMA matrix elements",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
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},
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+ "m_parent_index": 608,
"m_parent_sub_section": "quantities",
- "name": "x_castep_thermostat_type",
- "description": "thermostat_type",
+ "name": "x_abinit_var_td_maxene",
+ "description": "ABINIT variable Time-Dependent dft : MAXimal kohn-sham ENErgy difference",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 609,
"m_parent_sub_section": "quantities",
- "name": "x_castep_thermostat_tau",
- "description": "thermostat_type",
+ "name": "x_abinit_var_td_mexcit",
+ "description": "ABINIT variable Time-Dependent dft : Maximal number of EXCITations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "second"
+ "shape": []
},
{
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- "m_parent_index": 4,
+ "m_parent_index": 610,
"m_parent_sub_section": "quantities",
- "name": "x_castep_barostat_tau",
- "description": "barostat_tau",
+ "name": "x_abinit_var_tfkinfunc",
+ "description": "ABINIT variable Thomas-Fermi KINetic energy FUNCtional",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "second"
+ "shape": []
},
{
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+ "m_parent_index": 611,
"m_parent_sub_section": "quantities",
- "name": "x_castep_integrator_dt",
- "description": "MD_time_step (ps)",
+ "name": "x_abinit_var_tfw_toldfe",
+ "description": "ABINIT variable Thomas-Fermi-Weizsacker: TOLerance on the DiFference of total\nEnergy, for initialization steps",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
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},
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"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_AE_BASIS_BASIS",
- "sub_section": "/packages/28/section_definitions/0",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_EXTERNAL_VXC",
- "description": "Section used to specify exernal VXC Potentials.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 641,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_EXTERNAL_VXC_FILE_VXC",
- "description": "Specifies the filename containing the external vxc",
+ "name": "x_abinit_var_usefock",
+ "description": "ABINIT variable USE FOCK exact exchange",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 642,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_EXTERNAL_VXC_GRID_TOL",
- "description": "Tolerance in the equivalence of read-grid in ZMP method",
+ "name": "x_abinit_var_usekden",
+ "description": "ABINIT variable USE Kinetic energy DENsity",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_ADIABATIC_RESCALING",
- "description": "Parameters for self interation corrected hybrid functionals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 643,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_FUNCTIONAL_MODEL",
- "description": "Which model for the coupling constant integration should be used.",
+ "name": "x_abinit_var_usepaw",
+ "description": "ABINIT variable USE Projector Augmented Waves method",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 644,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_FUNCTIONAL_TYPE",
- "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions\nin XC and HF).",
+ "name": "x_abinit_var_usepawu",
+ "description": "ABINIT variable USE PAW+U (spherical part)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 645,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_LAMBDA",
- "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
+ "name": "x_abinit_var_usepotzero",
+ "description": "ABINIT variable USE POTential ZERO",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 646,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_OMEGA",
- "description": "Long-range parameter",
+ "name": "x_abinit_var_userec",
+ "description": "ABINIT variable USE RECursion",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HF_INFO",
- "description": "Controls the printing basic info about hf method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 647,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_abinit_var_useria",
+ "description": "ABINIT variable USER Integer variable A",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 648,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_abinit_var_userib",
+ "description": "ABINIT variable USER Integer variable B",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 649,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_abinit_var_useric",
+ "description": "ABINIT variable USER Integer variable C",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 650,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_abinit_var_userid",
+ "description": "ABINIT variable USER Integer variable D",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 651,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_abinit_var_userie",
+ "description": "ABINIT variable USER Integer variable E",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HFX_RI",
- "description": "All parameters needed in a HFX RI calculation",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 652,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HFX_RI_EPS_OPTIMIZATION",
- "description": "Accuracy of iterative RI fit",
+ "name": "x_abinit_var_userra",
+ "description": "ABINIT variable USER Real variable A",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 653,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HFX_RI_EPS_SCREENING",
- "description": "Accuracy of geminal integral evaluation",
+ "name": "x_abinit_var_userrb",
+ "description": "ABINIT variable USER Real variable B",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 654,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HFX_RI_MAX_ITER",
- "description": "Maximum number of iteration in RI fit",
+ "name": "x_abinit_var_userrc",
+ "description": "ABINIT variable USER Real variable C",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL",
- "description": "Sets up interaction potential if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 655,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
- "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
+ "name": "x_abinit_var_userrd",
+ "description": "ABINIT variable USER Real variable D",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 656,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
+ "name": "x_abinit_var_userre",
+ "description": "ABINIT variable USER Real variable E",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 657,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
+ "name": "x_abinit_var_usewvl",
+ "description": "ABINIT variable Use WaVeLet basis set",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 658,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
- "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
+ "name": "x_abinit_var_usexcnhat",
+ "description": "ABINIT variable USE eXchange-Correlation with NHAT (compensation charge density)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 659,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
- "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_abinit_var_useylm",
+ "description": "ABINIT variable USE YLM (the spherical harmonics)",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 660,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
- "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_abinit_var_vaclst",
+ "description": "ABINIT variable VACancies LiST",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_vacnum"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 661,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
- "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "name": "x_abinit_var_vacnum",
+ "description": "ABINIT variable VACancies NUMber",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_LOAD_BALANCE",
- "description": "Parameters influencing the load balancing of the HF",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 662,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_LOAD_BALANCE_BLOCK_SIZE",
- "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
+ "name": "x_abinit_var_vacuum",
+ "description": "ABINIT variable VACUUM identification",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 663,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_LOAD_BALANCE_NBINS",
- "description": "Number of bins per process used to group atom quartets.",
+ "name": "x_abinit_var_vacwidth",
+ "description": "ABINIT variable VACuum WIDTH",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 664,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_LOAD_BALANCE_RANDOMIZE",
- "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
+ "name": "x_abinit_var_vcutgeo",
+ "description": "ABINIT variable V (potential) CUT-off GEOmetry",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_MEMORY",
- "description": "Sets up memory parameters for the storage of the ERI's if requested",
- "quantities": [
+ "shape": [
+ 3
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 665,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_EPS_STORAGE_SCALING",
- "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
+ "name": "x_abinit_var_vdw_df_acutmin",
+ "description": "ABINIT variable vdW-DF MINimum Angular CUT-off",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 666,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_MAX_DISK_SPACE",
- "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
+ "name": "x_abinit_var_vdw_df_aratio",
+ "description": "ABINIT variable vdW-DF RATIO between the highest andlowest Angle.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 667,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
+ "name": "x_abinit_var_vdw_df_damax",
+ "description": "ABINIT variable vdW-DF MAXimum Angular Delta",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 668,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_STORAGE_LOCATION",
- "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
+ "name": "x_abinit_var_vdw_df_damin",
+ "description": "ABINIT variable vdW-DF MINimum Angular Delta",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 669,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_TREAT_FORCES_IN_CORE",
- "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
+ "name": "x_abinit_var_vdw_df_dcut",
+ "description": "ABINIT variable vdW-DF D-mesh CUT-off",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_PERIODIC",
- "description": "Sets up periodic boundary condition parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 670,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_PERIODIC_NUMBER_OF_SHELLS",
- "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
+ "name": "x_abinit_var_vdw_df_dratio",
+ "description": "ABINIT variable vdW-DF RATIO between the highest andlowest D.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_SCREENING",
- "description": "Sets up screening parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 671,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_EPS_SCHWARZ_FORCES",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "name": "x_abinit_var_vdw_df_dsoft",
+ "description": "ABINIT variable vdW-DF SOFTening distance.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 672,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_EPS_SCHWARZ",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "name": "x_abinit_var_vdw_df_gcut",
+ "description": "ABINIT variable vdW-DF K-space CUT-off",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 673,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
- "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
+ "name": "x_abinit_var_vdw_df_ndpts",
+ "description": "ABINIT variable vdW-DF Number of D-mesh PoinTS",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 674,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_SCREEN_ON_INITIAL_P",
- "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
+ "name": "x_abinit_var_vdw_df_ngpts",
+ "description": "ABINIT variable vdW-DF Number of G-mesh PoinTS",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 675,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_SCREEN_P_FORCES",
- "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "name": "x_abinit_var_vdw_df_nqpts",
+ "description": "ABINIT variable vdW-DF Number of Q-mesh PoinTS",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF",
- "description": "Sets up the Hartree-Fock parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 676,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_FRACTION",
- "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
+ "name": "x_abinit_var_vdw_df_nrpts",
+ "description": "ABINIT variable vdW-DF Number of R-PoinTS",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 677,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_PW_HFX_BLOCKSIZE",
- "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
+ "name": "x_abinit_var_vdw_df_nsmooth",
+ "description": "ABINIT variable vdW-DF Number of SMOOTHening iterations",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 678,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_PW_HFX",
- "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "name": "x_abinit_var_vdw_df_phisoft",
+ "description": "ABINIT variable vdW-DF SOFTening PHI value.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 679,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_HF_TREAT_LSD_IN_CORE",
- "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
- "type": {
- "type_kind": "python",
- "type_data": "str"
+ "name": "x_abinit_var_vdw_df_qcut",
+ "description": "ABINIT variable vdW-DF Q-mesh CUT-off",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HF_INFO",
- "sub_section": "/packages/28/section_definitions/4",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HFX_RI",
- "sub_section": "/packages/28/section_definitions/5",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 680,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_vdw_df_qratio",
+ "description": "ABINIT variable vdW-DF RATIO between highest andlowest Q",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/6",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 681,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_vdw_df_rcut",
+ "description": "ABINIT variable vdW-DF Real-space CUT-off",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_LOAD_BALANCE",
- "sub_section": "/packages/28/section_definitions/7",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 682,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_vdw_df_rsoft",
+ "description": "ABINIT variable vdW-DF SOFTening radius.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_MEMORY",
- "sub_section": "/packages/28/section_definitions/8",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 683,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_vdw_df_threshold",
+ "description": "ABINIT variable vdW-DF energy calculation threshold",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_PERIODIC",
- "sub_section": "/packages/28/section_definitions/9",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 684,
+ "m_parent_sub_section": "quantities",
+ "name": "x_abinit_var_vdw_df_tolerance",
+ "description": "ABINIT variable vdW-DF global TOLERANCE.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_SCREENING",
- "sub_section": "/packages/28/section_definitions/10",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL",
- "description": "Information on the non local dispersion functional",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 685,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_CUTOFF",
- "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional\n[Ry].",
+ "name": "x_abinit_var_vdw_df_tweaks",
+ "description": "ABINIT variable vdW-DF tweaks.",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 686,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_KERNEL_FILE_NAME",
- "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL\nand LMKLL andrVV10_kernel_table.dat is for rVV10.",
+ "name": "x_abinit_var_vdw_df_zab",
+ "description": "ABINIT variable vdW-DF Zab parameter",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 687,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_PARAMETERS",
- "description": "Parameters b and C of the rVV10 functional",
+ "name": "x_abinit_var_vdw_nfrag",
+ "description": "ABINIT variable van der Waals Number of interacting FRAGments",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 688,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_TYPE",
- "description": "Type of functional (the corresponding kernel data file should be selected).Allows\nfor common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
+ "name": "x_abinit_var_vdw_supercell",
+ "description": "ABINIT variable Van Der Waals correction from Wannier functions in SUPERCELL",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 689,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_VERBOSE_OUTPUT",
- "description": "Extensive output for non local functionals",
+ "name": "x_abinit_var_vdw_tol",
+ "description": "ABINIT variable van der Waals TOLerance",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
- "description": "Controls the printing of some info about DFTD contributions",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 690,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_abinit_var_vdw_tol_3bt",
+ "description": "ABINIT variable van der Waals TOLerance for 3-Body Term",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 691,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_abinit_var_vdw_typfrag",
+ "description": "ABINIT variable van der Waals TYPe of FRAGment",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ "x_abinit_var_natom"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 692,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_abinit_var_vdw_xc",
+ "description": "ABINIT variable van der Waals eXchange-Correlation functional",
+ "categories": [
+ "/packages/27/category_definitions/0"
+ ],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 693,
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+ "description": "ABINIT variable VELocity",
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+ "description": "ABINIT variable VIScosity",
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}
]
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- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF",
- "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
+ "name": "BandEnergies",
+ "base_sections": [
+ "/packages/2/section_definitions/13"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF_EPS_CONV",
- "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector\nequations have the form of a linear system of equations Ax=b, convergence is\nachieved when |Ax-b|<=EPS_CONV.",
+ "name": "x_ams_energy_min",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "n_spin_channels",
+ "n_bands"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF_MAX_ITER",
- "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
+ "name": "x_ams_energy_max",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "n_spin_channels",
+ "n_bands"
+ ],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_occupancies",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_spin_channels",
+ "n_bands"
+ ],
+ "unit": "joule"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
+ "m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_DIRECT_CANONICAL",
- "description": "Parameters influencing the direct canonical method",
- "quantities": [
+ "name": "Energy",
+ "base_sections": [
+ "/packages/2/section_definitions/5"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_DIRECT_CANONICAL_BIG_SEND",
- "description": "Send big messages between processes (useful for >48 processors).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_dispersion",
+ "sub_section": "/packages/2/section_definitions/4"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_fit_error_correction",
+ "sub_section": "/packages/2/section_definitions/4"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_v_atomic_def",
+ "sub_section": "/packages/2/section_definitions/4"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_v_def_def",
+ "sub_section": "/packages/2/section_definitions/4"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
- "description": "Parameters the interaction potential in computing the biel integrals",
+ "name": "Forces",
+ "base_sections": [
+ "/packages/2/section_definitions/7"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_p_matrix",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_electronic_kinetic",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_xc",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_electrostatic",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_pair_interactions",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_dispersion",
+ "sub_section": "/packages/2/section_definitions/6"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_ams_nuclear_repulsion",
+ "sub_section": "/packages/2/section_definitions/6"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GeometryOptimization",
+ "base_sections": [
+ "/packages/54/section_definitions/9"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
+ "name": "x_ams_optimization_coordinates",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -188818,11 +187672,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TRUNCATION_RADIUS",
- "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when\ndoing truncated calculation",
+ "name": "x_ams_optimize_lattice",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
@@ -188830,53 +187684,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TSHPSC_DATA",
- "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the\nTShPSC G0",
+ "name": "x_ams_maximum_rms_gradient",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO",
- "description": "Controls the printing basic info about MP2 method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_ams_maximum_rms_step_allowed",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_ams_maximum_stress_energy_allowed",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_ams_initial_model_hessian",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -188885,10 +187730,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_ams_hessian_update_method",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -188897,94 +187742,86 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_ams_first_gdiis_cycle",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS",
- "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non- contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be\nspecified.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_BASIS_SIZE",
- "description": "Specifies the size of the auxiliary basis set automatically generated as initial\nguess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and\nNUM_FUNC are not specified.",
+ "name": "x_ams_maximum_gdiis_vectors",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_I_REL",
- "description": "Target accuracy in the relative deviation of the amplitudes calculated with and\nwithout RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
+ "name": "x_ams_trust_radius",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_RI",
- "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2\nenergy, DRI=ABS(E_MP2-E_RI-MP2).",
+ "name": "x_ams_trust_radius_varies",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_EPS_DERIV",
- "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are\ncalculated numerically. The change in the exponent a_i employed for the numerical\nevaluation is defined as h_i=EPS_DERIV*a_i.",
+ "name": "x_ams_constraints_converged_at_all_steps",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_MAX_ITER",
- "description": "Specifies the maximum number of steps in the RI basis optimization.",
+ "name": "x_ams_symmetrize_steps",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_NUM_FUNC",
- "description": "Specifies the number of function, for each angular momentum (s, p, d ...),\nemployed in the automatically generated initial guess. This will be effective only\nif RI_AUX_BASIS_SET in the KIND section is not specified.",
+ "name": "x_ams_use_projector",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
}
@@ -188992,17 +187829,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE",
- "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE_QUADRATURE_POINTS",
- "description": "Number of quadrature points for the numerical integration in the RI-SOS-\nMP2-Laplace method.",
+ "name": "x_ams_dftb_resources_dir",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189013,155 +187853,128 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE_SIZE_INTEG_GROUP",
- "description": "Group size for the integration in the Laplace method, that is the number of\nprocesses involved in the computation of each integration point. SIZE_INTEG_GROUP\nhas to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1)\nis automatic.",
+ "name": "x_ams_scc_convergence_enabled",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2",
- "description": "Parameters influencing the RI MP2 method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2_BLOCK_SIZE",
- "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE\nreduces communication but requires more memory. The default (-1) is automatic.",
+ "name": "x_ams_max_scc_cycles",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2_EPS_CANONICAL",
- "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix\nhas to be calculated with a canonical reformulation based on the occupied\neigenvalues differences.",
+ "name": "x_ams_scc_charge_convergence",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2_FREE_HFX_BUFFER",
- "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock\nexchange calculation. This will be effective only for gradients calculations,\nsince for the energy only case, the buffers are released by default. (Right now\ndebugging only).",
+ "name": "x_ams_scc_charge_mixing",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "description": "Controls the printing basic info about hf method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_ams_diis_max_dimension",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_ams_diis_max_coeff",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_ams_adaptive_scc_charge_mixing",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_ams_adaptive_scc_mixing_strategy",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_ams_spin_polarization",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
- "description": "All parameters needed in a HFX RI calculation",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_OPTIMIZATION",
- "description": "Accuracy of iterative RI fit",
+ "name": "x_ams_orbital_dependent_scc",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_SCREENING",
- "description": "Accuracy of geminal integral evaluation",
+ "name": "x_ams_orbital_fill_strategy",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189170,43 +187983,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_MAX_ITER",
- "description": "Maximum number of iteration in RI fit",
+ "name": "x_ams_fermi_temperature",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
- "description": "Sets up interaction potential if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
- "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
+ "name": "x_ams_use_symmetry",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
+ "name": "x_ams_radial_function_extrapolation_method",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189215,82 +188019,121 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
+ "name": "x_ams_grimme_d3_dispersion_correction",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
- "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
+ "name": "x_ams_other_parameters",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
- "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_ams_assume_insulator",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
- "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_ams_ewald_tolerance",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
- "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "name": "x_ams_ewald_range_factor",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_nuclear_charge_density_model",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_bzstruct_config",
+ "description": "",
+ "type": {
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_run_config",
+ "description": "",
+ "type": {
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
- "description": "Parameters influencing the load balancing of the HF",
+ "name": "BasisSet",
+ "base_sections": [
+ "/packages/0/section_definitions/8"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_BLOCK_SIZE",
- "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
+ "name": "x_ams_basis_functions_confinement_radius",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -189298,23 +188141,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_NBINS",
- "description": "Number of bins per process used to group atom quartets.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_RANDOMIZE",
- "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
+ "name": "x_ams_basis_functions_confinement_width",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -189322,20 +188153,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 27,
+ "m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
- "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "name": "AtomParameters",
+ "base_sections": [
+ "/packages/0/section_definitions/3"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_EPS_STORAGE_SCALING",
- "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
+ "name": "x_ams_radial_points",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -189343,11 +188177,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_DISK_SPACE",
- "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
+ "name": "x_ams_nuclear_charge",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -189355,11 +188189,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
+ "name": "x_ams_n_radial_core_functions",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -189367,249 +188201,201 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_STORAGE_LOCATION",
- "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
+ "name": "x_ams_orbital_energies",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "n_orbitals"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_TREAT_FORCES_IN_CORE",
- "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
+ "name": "x_ams_orbital_radii",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 28,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
- "description": "Sets up periodic boundary condition parameters if requested",
- "quantities": [
+ "shape": [
+ "n_orbitals"
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC_NUMBER_OF_SHELLS",
- "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
+ "name": "x_ams_energy_sum_eigenvalues",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 29,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
- "description": "Sets up screening parameters if requested",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ_FORCES",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "name": "x_ams_energy_total_lda",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "name": "x_ams_energy_kinetic",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
- "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
+ "name": "x_ams_energy_classical_electron_electron_repulsion",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_ON_INITIAL_P",
- "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
+ "name": "x_ams_energy_electron_nucleus_repulsion",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_P_FORCES",
- "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "name": "x_ams_n_radial_valence_orbitals",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 30,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF",
- "description": "Sets up the Hartree-Fock parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_FRACTION",
- "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
+ "name": "x_ams_n_radial_core_orbitals",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX_BLOCKSIZE",
- "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
+ "name": "x_ams_n_radial_fit_functions",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX",
- "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "name": "x_ams_cutoff_valence",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_TREAT_LSD_IN_CORE",
- "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
+ "name": "x_ams_cutoff_core",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
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- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "sub_section": "/packages/28/section_definitions/23",
- "repeats": true
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
- "sub_section": "/packages/28/section_definitions/24",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/25",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/28/section_definitions/26",
- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/28/section_definitions/27",
- "repeats": true
},
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/28/section_definitions/28",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_cutoff_valence_kinetic",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
- "sub_section": "/packages/28/section_definitions/29",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_cutoff_core_kinetic",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 31,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA",
- "description": "Parameters influencing the RI RPA method",
+ "name": "Scf",
+ "base_sections": [
+ "/packages/0/section_definitions/1"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_MINIMAX_QUADRATURE",
- "description": "Use the Minimax quadrature scheme for performing the numerical integration.\nMaximum number of quadrature point limited to 20.",
+ "name": "x_ams_diis_settings_dirac",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
"shape": []
},
@@ -189617,11 +188403,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_MM_STYLE",
- "description": "Matrix multiplication style for the Q matrix.",
+ "name": "x_ams_diis_settings_scf",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
"shape": []
},
@@ -189629,11 +188415,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_QUADRATURE_POINTS",
- "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
+ "name": "x_ams_growth_factor",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -189641,111 +188427,124 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_SIZE_FREQ_INTEG_GROUP",
- "description": "Group size for frequency integration, that is the number of processes involved in\nthe computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a\nmultiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is\nautomatic.",
+ "name": "x_ams_shrink_factor",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF",
- "sub_section": "/packages/28/section_definitions/30",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 32,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW",
- "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_mix",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_CUTOFF",
- "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
+ "name": "x_ams_degenerate",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_EPS_FILTER",
- "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than\nEPS_GRID).",
+ "name": "x_ams_edegen",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_EPS_GRID",
- "description": "Determines a threshold for the GPW based integration",
+ "name": "x_ams_scfrtx",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_PRINT_LEVEL",
- "description": "How much output is written by the individual groups.",
+ "name": "x_ams_convrg",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_REL_CUTOFF",
- "description": "Determines the grid at which a Gaussian is mapped.",
+ "name": "x_ams_ncyclx",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_ams_vsplit",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
]
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 29,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.castep.metainfo.castep",
+ "section_definitions": [
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 33,
+ "m_parent_index": 0,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION",
- "description": "Sets up the Wavefunction-based Correlation parameters if requested",
+ "name": "x_castep_section_vibrational_frequencies",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_CALC_COND_NUM",
- "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
+ "name": "x_castep_number_vibrational_frequencies",
+ "description": "Number of vibration frequenices",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -189753,20 +188552,22 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_COL_BLOCK",
- "description": "Size of the column block used in the SCALAPACK block cyclic data\ndistribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup\nthe parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
+ "name": "x_castep_vibrational_frequencies",
+ "description": "Vibration Frequenices (cm-1)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_castep_number_vibrational_frequencies"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_GROUP_SIZE",
- "description": "Group size used in the computation of the integrals. Default is to use all\nprocessors (GROUP_SIZE=-1).A smaller group size (for example the node size), might\na better choice if the actual MP2 time is large compared to integral computation\ntime. This is usually the case if the total number of processors is not too large.",
+ "name": "x_castep_vibrationl_frequencies_store",
+ "description": "Vibration Frequenices (cm-1)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189777,8 +188578,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MEMORY",
- "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
+ "name": "x_castep_ir_store",
+ "description": "Irreducible representation in the Point Group",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189789,151 +188590,62 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_METHOD",
- "description": "Which method should be used to compute the MP2 energy",
+ "name": "x_castep_ir",
+ "description": "Irreducible representation in the Point Group",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": []
+ "shape": [
+ "x_castep_number_vibrational_frequencies"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_ROW_BLOCK",
- "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default\nis (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix\nmultiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
+ "name": "x_castep_raman_activity",
+ "description": "Raman activity (A**4/amu)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_castep_number_vibrational_frequencies"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_SCALE_S",
- "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
+ "name": "x_castep_raman_active",
+ "description": "Raman activity (A**4/amu)",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": []
+ "shape": [
+ "x_castep_number_vibrational_frequencies"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_SCALE_T",
- "description": "Scaling factor of the triplet energy component (same spin, SS).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF",
- "sub_section": "/packages/28/section_definitions/16",
- "repeats": true
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
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- "repeats": true
- },
- {
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- "sub_section": "/packages/28/section_definitions/18",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO",
- "sub_section": "/packages/28/section_definitions/19",
- "repeats": true
- },
- {
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- "repeats": true
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- "repeats": true
- },
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- "repeats": true
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- "sub_section": "/packages/28/section_definitions/31",
- "repeats": true
- },
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- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/28/section_definitions/32",
- "repeats": true
- }
- ]
- },
- {
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- "m_parent_index": 34,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
- "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
- "quantities": [
- {
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- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve",
+ "name": "x_castep_n_iterations_phonons",
+ "description": "Number of iterations in phonons",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_OMEGA",
- "description": "Potential parameter in erf(omega*r)/r",
+ "name": "x_castep_raman_activity_store",
+ "description": "Raman activity (A**4/amu)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189942,22 +188654,24 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_ir_intensity",
+ "description": "IR intensities (D/A)**2/amu",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_castep_number_vibrational_frequencies"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_ir_intensity_store",
+ "description": "IR intensities (D/A)**2/amu",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -189968,20 +188682,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 35,
+ "m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR",
- "description": "Uses the Becke 88 longrange exchange functional",
+ "name": "x_castep_section_band_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_OMEGA",
- "description": "Potential parameter in erf(omega*r)/r",
+ "name": "x_castep_band_n_bands",
+ "description": "x_castep_band_n_bands",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -189989,11 +188703,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_band_conv_tolerance",
+ "description": "x_castep_band_conv_tolerance",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190001,11 +188715,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_band_n_iterations",
+ "description": "x_castep_band_n_iterations",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_band_max_cg",
+ "description": "x_castep_band_max_cg",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190013,20 +188739,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 36,
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88",
- "description": "Uses the Becke 88 exchange functional",
+ "name": "x_castep_section_core_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_core_spectra_n_bands",
+ "description": "x_castep_core_spectra_n_bands",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -190034,11 +188760,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_core_spectra_conv_tolerance",
+ "description": "x_castep_core_spectra_conv_tolerance",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190046,20 +188772,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 37,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97",
- "description": "Uses the Becke 97 exchange correlation functional",
+ "name": "x_castep_section_ts_scf_iteration",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_PARAMETRIZATION",
- "description": "switches between the B97 and Grimme parametrization",
+ "name": "x_castep_scf_ts_iteration_energy",
+ "description": "SCF_ts_energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190067,11 +188793,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_scf_ts_iteration_energy_change",
+ "description": "SCF_ts_energy change",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190079,23 +188805,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_SCALE_X",
- "description": "scales the exchange part of the functional, if -1 the default for the given\nparametrization is used",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_scf_ts_time",
+ "description": "SCF_ts_energy time",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190103,20 +188817,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 38,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
- "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
+ "name": "x_castep_section_tddft",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_CUTOFF_RADIUS",
- "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full\nrange potential will be used",
+ "name": "x_castep_tddft_iteration",
+ "description": "Iteration number",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -190124,11 +188838,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_GAMMA",
- "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
+ "name": "x_castep_wall_time",
+ "description": "Iteration wall time (s)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190136,11 +188850,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_state_number",
+ "description": "state number",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -190148,44 +188862,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_state_energy",
+ "description": "state energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 39,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF",
- "description": "Uses the BEEFvdW exchange functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_state_energy_error",
+ "description": "state energy error",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_tddft_calculation_time",
+ "description": "calculation time",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190193,41 +188898,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 40,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_CS1",
- "description": "Uses the CS1 functional",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_CS1_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
+ "name": "x_castep_section_atom_ionic_velocities",
+ "description": "-"
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 41,
+ "m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09",
- "description": "Combination of three different exchange hole models",
+ "name": "x_castep_section_atom_positions_optim",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_castep_cell_angle_alpha_optim",
+ "description": "Simulation cell angle alpha",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190235,11 +188926,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_GAMMA",
- "description": "Parameter for Becke Roussel hole",
+ "name": "x_castep_cell_angle_beta_optim",
+ "description": "Simulation cell angle beta",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190247,11 +188938,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_cell_angle_gamma_optim",
+ "description": "Simulation cell angle gamma",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190259,44 +188950,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_cell_length_a_optim",
+ "description": "a unit cell edge length",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 42,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH",
- "description": "Uses the HCTH class of functionals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH_PARAMETER_SET",
- "description": "Which version of the parameters should be used",
+ "name": "x_castep_cell_length_b_optim",
+ "description": "b unit cell edge length",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_cell_length_c_optim",
+ "description": "c unit cell edge length",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190304,20 +188986,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 43,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA",
- "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the\ncomputation of the kinetic energy in the Kim-Gordon method.",
+ "name": "x_castep_section_atom_positions",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA_FUNCTIONAL",
- "description": "Which one of the KE_GGA functionals should be used",
+ "name": "x_castep_cell_angle_alpha",
+ "description": "Simulation cell angle alpha",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190325,11 +189007,59 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_cell_angle_beta",
+ "description": "Simulation cell angle beta",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_cell_angle_gamma",
+ "description": "Simulation cell angle gamma",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_cell_length_a",
+ "description": "a unit cell edge length",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_cell_length_b",
+ "description": "b unit cell edge length",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_cell_length_c",
+ "description": "c unit cell edge length",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190337,56 +189067,90 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 44,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC",
- "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "name": "x_castep_section_cell_optim",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_FUNCTIONAL",
- "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
+ "name": "x_castep_cell_vector_optim",
+ "description": "Temporay storage for cell vectors",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_cell",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
+ "name": "x_castep_cell_vector",
+ "description": "Temporay storage for cell vectors",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_collect_scf_eigenvalues",
+ "description": "-"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_eigenvalues_1",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
+ "name": "x_castep_store_eigenvalues_1",
+ "description": "Temporary storing eigenvalues",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_eigenvalues",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_store_eigenvalues",
+ "description": "Temporary storing eigenvalues",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190394,17 +189158,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 45,
+ "m_parent_index": 13,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
- "description": "LDA exchange hole model in truncated coulomb potential",
+ "name": "x_castep_section_functional_definition",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_castep_functional_type",
+ "description": "XC functional definition in CASTEP convention",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190415,20 +189179,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_functional_weight",
+ "description": "XC functional weight in CASTEP convention",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_functionals",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_functional_name",
+ "description": "XC functional in CASTEP convention",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190439,17 +189212,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 46,
+ "m_parent_index": 15,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC",
- "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "name": "x_castep_section_population_analysis",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_FUNCTIONAL",
- "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
+ "name": "x_castep_mulliken_atom_index",
+ "description": "Mulliken_atom_index",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190460,8 +189233,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
+ "name": "x_castep_mulliken_atom",
+ "description": "Mulliken_atom kind",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190472,8 +189245,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
+ "name": "x_castep_orbital_contributions",
+ "description": "Mulliken_contributions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190484,41 +189257,113 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_orbital_s",
+ "description": "Mulliken_contribution_orbital s",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_orbital_p",
+ "description": "Mulliken_contribution_orbital p",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_orbital_d",
+ "description": "Mulliken_contribution_orbital d",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_orbital_f",
+ "description": "Mulliken_contribution_orbital f",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_total_orbital",
+ "description": "Mulliken_total_contribution",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_mulliken_charge_store",
+ "description": "Mulliken_charges",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_mulliken_charge",
+ "description": "Mulliken_charges",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 47,
+ "m_parent_index": 16,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
- "description": "Uses the LYP correlation functional in an adiabatic fashion",
+ "name": "x_castep_section_geom_optimisation_method",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_ADIABATIC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_geometry_optim_method",
+ "description": "Determines optimisation method used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190529,20 +189374,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 48,
+ "m_parent_index": 17,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP",
- "description": "Uses the LYP functional",
+ "name": "x_castep_section_optics_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_optics_n_bands",
+ "description": "optics_number_of_bands",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -190550,11 +189395,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_optics_tolerance",
+ "description": "optics_band_convergence_tolerance",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190562,20 +189407,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 49,
+ "m_parent_index": 18,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_OPTX",
- "description": "Uses the OPTX functional",
+ "name": "x_castep_section_tddft_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_OPTX_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_tddft_n_excited_states",
+ "description": "number of excited states",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -190583,83 +189428,92 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_OPTX_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_tddft_n_states_forces",
+ "description": "number of states for forces",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 50,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C",
- "description": "Uses the P86C functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_tddft_state_tolerance",
+ "description": "tolerance (eV)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_tddft_state_tolerance_window",
+ "description": "tolerance window iterations",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_tddft_max_iter",
+ "description": "max number iterations",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_tddft_extra_states",
+ "description": "number of extra states",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_tddft_functional",
+ "description": "tddft functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 51,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PADE",
- "description": "Uses the PADE functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PADE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_tddft_method",
+ "description": "tddft method",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 52,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
- "description": "PBE exchange hole model in trucanted coulomb potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_castep_tddft_eigenmethod",
+ "description": "tddft eigenmethod",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190668,10 +189522,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_tddft_approximation",
+ "description": "tddft approximation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190680,10 +189534,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_tddft_position_op",
+ "description": "tddft position operator",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190694,17 +189548,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 53,
+ "m_parent_index": 19,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE",
- "description": "Uses the PBE functional",
+ "name": "x_castep_section_phonons",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_PARAMETRIZATION",
- "description": "switches between the different parametrizations of the functional",
+ "name": "x_castep_phonon_method",
+ "description": "Phonon calculation method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190715,8 +189569,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_DFPT_solver_method",
+ "description": "Phonon DFPT solver method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190727,11 +189581,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_phonon_tolerance",
+ "description": "Phonon calculation tolerance (eV/A**2)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190739,11 +189593,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_phonon_cycles",
+ "description": "Phonon calculation cycles",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_band_tolerance",
+ "description": "Phonon band convergence tolerance window",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190751,17 +189617,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 54,
+ "m_parent_index": 20,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92",
- "description": "Uses the PerdewWang correlation functional.",
+ "name": "x_castep_section_density_mixing_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
- "description": "Which one of parametrizations should be used",
+ "name": "x_castep_density_mixing_scheme",
+ "description": "density_mixing_scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190772,11 +189638,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_SCALE",
- "description": "Scaling of the energy functional",
+ "name": "x_castep_density_mixing_length",
+ "description": "density_mixing_scheme_length",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190784,11 +189650,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_charge_density_mixing_amplitude",
+ "description": "charge_density_mixing_amplitude",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_cut_off_energy_for_mixing",
+ "description": "charge_density_mixing_cut_off_energy_for_mixing (A)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -190796,20 +189674,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 55,
+ "m_parent_index": 21,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81",
- "description": "Uses the PZ functional.",
+ "name": "x_castep_section_population_analysis_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
- "description": "Which one of parametrizations should be used",
+ "name": "x_castep_population_analysis_cutoff",
+ "description": "Population_analysis_cutoff_(A)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_ts_scf",
+ "description": "-",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_scf_ts_total",
+ "description": "SCF_ts_energy Total",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190817,11 +189716,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_scf_ts_total_energy_free",
+ "description": "SCF_ts_energy Total free",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190829,29 +189728,46 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_scf_ts_T0",
+ "description": "SCF_ts_energy T0 free",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_scf_iteration",
+ "sub_section": "/packages/29/section_definitions/3",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 56,
+ "m_parent_index": 23,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TFW",
- "description": "Uses the TFW functional",
+ "name": "x_castep_section_k_band",
+ "description": "-"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_k_points_1",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_store_k_points_1",
+ "description": "Temporary storing k points coordinates (fractional)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190862,17 +189778,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 57,
+ "m_parent_index": 25,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TF",
- "description": "Uses the TF functional",
+ "name": "x_castep_section_k_points",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TF_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_store_k_points",
+ "description": "Temporary storing k points coordinates (fractional)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190883,29 +189799,71 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 58,
+ "m_parent_index": 26,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS",
- "description": "Uses the TPSS functional",
+ "name": "x_castep_section_relativity_treatment",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_relativity_treatment_scf",
+ "description": "Relativity treatment in CASTEP convention",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_scf_eigenvalues",
+ "description": "-",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_store_scf_eigenvalues",
+ "description": "-",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_SCF_iteration_frame",
+ "description": "-",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_frame_time",
+ "description": "CASTEP_store_t_md_frame",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_SCF_frame_energy",
+ "description": "energy_frame_iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190916,53 +189874,117 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_SCF_frame_energy_gain",
+ "description": "energy_frame_iterations_gain",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_frame_time_scf_iteration_wall_end",
+ "description": "energy_frame_wall_end_time",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_frame_energy_free",
+ "description": "energy_free",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_frame_energy_total_T0",
+ "description": "energy_free_corrected_for_finite_basis",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 59,
+ "m_parent_index": 29,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN",
- "description": "Uses the VWN functional",
+ "name": "x_castep_section_scf_k_points",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_FUNCTIONAL_TYPE",
- "description": "Which version of the VWN functional should be used",
+ "name": "x_castep_store_scf_k_points",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_scf_eigenvalues",
+ "sub_section": "/packages/29/section_definitions/27",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 30,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_spin_number",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_castep_spin_number",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 31,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_stress_tensor",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_store_stress_tensor",
+ "description": "Temporary storing stress tensor components",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -190973,20 +189995,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 60,
+ "m_parent_index": 32,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA",
- "description": "Uses the XALPHA (SLATER) functional.",
+ "name": "x_castep_section_time",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_calculation_time",
+ "description": "castep_calculation_time",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -190994,11 +190016,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_finalisation_time",
+ "description": "castep_finalisation_time",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191006,11 +190028,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA_XA",
- "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
+ "name": "x_castep_initialisation_time",
+ "description": "x_castep_Initialisation_time",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -191018,17 +190040,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 61,
+ "m_parent_index": 33,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA",
- "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
+ "name": "x_castep_section_raman_tensor",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA_FUNCTIONAL",
- "description": "Which one of the XGGA functionals should be used",
+ "name": "x_castep_store_raman_tensor",
+ "description": "Temporary storing converged Raman susceptibility tensor",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191039,32 +190061,36 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_raman_tensor",
+ "description": "Ramen tensor",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3,
+ 3
+ ],
+ "unit": "angstrom / unified_atomic_mass_unit"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 62,
+ "m_parent_index": 34,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE",
- "description": "Uses the short range PBE functional",
+ "name": "x_castep_section_scf_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
- "description": "screening parameter",
+ "name": "x_castep_energy_threshold",
+ "description": "Energy Threshold",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191072,11 +190098,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
- "description": "scales the exchange part of the original hole PBE-functional",
+ "name": "x_castep_max_iter",
+ "description": "Number of maximum iterations steps",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191084,8 +190110,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_castep_smearing_kind",
+ "description": "Smearing kind",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191096,11 +190122,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_castep_smearing_width",
+ "description": "Smearing width",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -191108,272 +190134,98 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 63,
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- "description": "The xc functional to use",
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+ "description": "-",
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+ "name": "x_castep_theory_level",
+ "description": "Electronic spectroscopy parameters theory level",
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- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_spectroscopy_calculation",
+ "description": "Electronic spectroscopy parameters calculation type",
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+ "type_data": "str"
+ },
+ "shape": []
},
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+ "m_parent_sub_section": "quantities",
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+ "description": "Max number of iterations",
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+ },
+ "shape": []
},
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+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
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+ "description": "Max number of steps",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
},
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+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_spec_max_bands",
+ "description": "Max number of bands",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/28/section_definitions/62",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_spec_tolerance",
+ "description": "Tolerance (eV)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 64,
+ "m_parent_index": 36,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_GRID",
- "description": "The xc parameters used when calculating the xc on the grid",
+ "name": "x_castep_section_md",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_GRID_USE_FINER_GRID",
- "description": "Uses a finer grid only to calculate the xc",
+ "name": "x_castep_md_energies",
+ "description": "md_energy_components",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191384,8 +190236,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_GRID_XC_DERIV",
- "description": "The method used to compute the derivatives",
+ "name": "x_castep_md_temperature",
+ "description": "md_temp(K)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_md_pressure",
+ "description": "md_pressure",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_md_cell_vectors",
+ "description": "md_cell_vectors",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191394,31 +190270,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_GRID_XC_SMOOTH_RHO",
- "description": "The density smoothing used for the xc calculation",
+ "name": "x_castep_md_cell_vectors_vel",
+ "description": "md_cell_vectors_velocities",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 65,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP",
- "description": "Uses the SAOP potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP_ALPHA",
- "description": "Value of the alpha parameter (default = 1.19).",
+ "name": "x_castep_md_stress_tensor",
+ "description": "md_stress_tensor",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191427,10 +190294,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP_BETA",
- "description": "Value of the beta parameter (default = 0.01).",
+ "name": "x_castep_md_positions",
+ "description": "md_positions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191439,65 +190306,58 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP_K_RHO",
- "description": "Value of the K_rho parameter (default = 0.42).",
+ "name": "x_castep_md_forces",
+ "description": "md_forces",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 66,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL",
- "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no\nconsistent xc energy available. To still get an energy expression, see ENERGY below",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_ENERGY",
- "description": "How to determine the total energy.",
+ "name": "x_castep_md_lab",
+ "description": "md_lables",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP",
- "sub_section": "/packages/28/section_definitions/65",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_md_veloc",
+ "description": "md_veloc",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 67,
+ "m_parent_index": 37,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC",
- "description": "parameters needed calculate the xc potential",
+ "name": "x_castep_section_ts",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_DENSITY_CUTOFF",
- "description": "The cutoff on the density used by the xc calculation",
+ "name": "x_castep_ts_energy_total",
+ "description": "ts_energy_components_total",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191505,123 +190365,110 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_DENSITY_SMOOTH_CUTOFF_RANGE",
- "description": "Parameter for the smoothing procedure inxc calculation",
+ "name": "x_castep_ts_cell_vectors",
+ "description": "ts_cell_vectors",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3,
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_FUNCTIONAL_ROUTINE",
- "description": "Select the code for xc calculation",
+ "name": "x_castep_ts_positions",
+ "description": "ts_positions",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_GRADIENT_CUTOFF",
- "description": "The cutoff on the gradient of the density used by the xc calculation",
+ "name": "x_castep_ts_forces",
+ "description": "ts_forces",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_TAU_CUTOFF",
- "description": "The cutoff on tau used by the xc calculation",
+ "name": "x_castep_ts_lab",
+ "description": "ts_lables",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 38,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_ts_store",
+ "description": "-",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_ADIABATIC_RESCALING",
- "sub_section": "/packages/28/section_definitions/3",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_energy",
+ "description": "ts_energy_components_ts_store",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF",
- "sub_section": "/packages/28/section_definitions/11",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_cell_vectors_store",
+ "description": "ts_cell_vectors",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/15",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION",
- "sub_section": "/packages/28/section_definitions/33",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL",
- "sub_section": "/packages/28/section_definitions/63",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_GRID",
- "sub_section": "/packages/28/section_definitions/64",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_positions_store",
+ "description": "ts_positions_store",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/66",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 68,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_ZMP_RESTART",
- "description": "Section used to specify the restart option in the ZMPprocedure, and the file that must be read.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_ZMP_RESTART_FILE_RESTART",
- "description": "Specifies the filename containing the restart file density",
+ "name": "x_castep_ts_forces_store",
+ "description": "ts_forces_store",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191632,20 +190479,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 69,
+ "m_parent_index": 39,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_ZMP",
- "description": "Section used to specify ZMP Potentials.",
+ "name": "x_castep_section_ts_final_store",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_ZMP_DM",
- "description": "read external density from density matrix",
+ "name": "x_castep_ts_energy_final_store",
+ "description": "ts_energy_components_ts",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191653,8 +190500,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_ZMP_FILE_DENSITY",
- "description": "Specifies the filename containing the target density",
+ "name": "x_castep_ts_forces_final_store",
+ "description": "ts_forces_final",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191665,8 +190512,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_ZMP_GRID_TOL",
- "description": "Tolerance in the equivalence of read-grid in ZMP method",
+ "name": "x_castep_ts_positions_final_store",
+ "description": "ts_energy_positions_final",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191677,42 +190524,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_ZMP_LAMBDA",
- "description": "Parameter used for the constraint in ZMP method",
+ "name": "x_castep_ts_cell_vectors_final_store",
+ "description": "ts_cell_vectors_final",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_ZMP_RESTART",
- "sub_section": "/packages/28/section_definitions/68",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 70,
+ "m_parent_index": 40,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD",
- "description": "Section of information on method to use.",
+ "name": "x_castep_section_ts_final",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_METHOD_TYPE",
- "description": "Type of electronic structure method to be used",
+ "name": "x_castep_ts_energy_final",
+ "description": "ts_energy_final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191720,58 +190557,65 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_RELATIVISTIC",
- "description": "Type of scalar relativistic method to be used",
+ "name": "x_castep_ts_cell_vectors_final",
+ "description": "ts_cell_vectors",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_EXTERNAL_VXC",
- "sub_section": "/packages/28/section_definitions/2",
- "repeats": true
+ "shape": [
+ 3,
+ 3
+ ]
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC",
- "sub_section": "/packages/28/section_definitions/67",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_positions_final",
+ "description": "ts_positions_final",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_ZMP",
- "sub_section": "/packages/28/section_definitions/69",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_forces_final",
+ "description": "ts_force_finals",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 71,
+ "m_parent_index": 41,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_OPTIMIZATION",
- "description": "Section of information on optimization thresholds and algorithms.",
+ "name": "x_castep_section_ts_product",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_OPTIMIZATION_DAMPING",
- "description": "Damping parameter for extrapolation method",
+ "name": "x_castep_ts_energy_product",
+ "description": "ts_energy_prod",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191779,32 +190623,74 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_OPTIMIZATION_EPS_DIIS",
- "description": "Starting DIIS method at convergence to EPS_DIIS",
+ "name": "x_castep_ts_forces_product",
+ "description": "ts_energy_forces_pro",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_OPTIMIZATION_EPS_SCF",
- "description": "Convergence criterion for SCF",
+ "name": "x_castep_ts_positions_product",
+ "description": "ts_energy_positions_pro",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_OPTIMIZATION_MAX_ITER",
- "description": "Maximum number of iterations for optimization",
+ "name": "x_castep_ts_cell_vectors_product",
+ "description": "ts_product_cell_vectors",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3,
+ 3
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 42,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_ts_product_store",
+ "description": "-",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_energy_product_store",
+ "description": "ts_energy_components_pro",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_forces_pro_store",
+ "description": "ts_energy_forces_pro_store",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191813,31 +190699,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_OPTIMIZATION_N_DIIS",
- "description": "Maximum number of DIIS vectors",
+ "name": "x_castep_ts_positions_pro_store",
+ "description": "ts_energy_positions_pro_store",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 72,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_POTENTIAL_GTH_POTENTIAL",
- "description": "Section used to specify Potentials.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POTENTIAL_GTH_POTENTIAL_DEFAULT_KEYWORD",
- "description": "CP2K Pseudo Potential Standard Format (GTH, ALL or KG)",
+ "name": "x_castep_ts_cell_vectors_pro_store",
+ "description": "ts_cell_vectors_pro",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191848,17 +190725,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 73,
+ "m_parent_index": 43,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_POTENTIAL",
- "description": "Section of information on potential.",
+ "name": "x_castep_section_ts_parameters",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POTENTIAL_CONFINEMENT",
- "description": "Definition of confinement potential",
+ "name": "x_castep_ts_method",
+ "description": "ts_method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191869,8 +190746,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POTENTIAL_POTENTIAL_FILE_NAME",
- "description": "Name of the pseudo potential file, may include a path",
+ "name": "x_castep_ts_protocol",
+ "description": "ts_protocol",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -191881,11 +190758,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POTENTIAL_POTENTIAL_NAME",
- "description": "The name of the pseudopotential for the defined kind.",
+ "name": "x_castep_ts_number_qst",
+ "description": "ts_qst_iterations",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191893,42 +190770,56 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POTENTIAL_PSEUDO_TYPE",
- "description": "Pseudopotential type",
+ "name": "x_castep_ts_number_cg",
+ "description": "ts_number_of_cg_iterations",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_POTENTIAL_GTH_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/72",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_force_tolerance",
+ "description": "ts_force_tolerance (eV/A)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_ts_displacement_tolerance",
+ "description": "ts_displacement_tolerance (A)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 74,
+ "m_parent_index": 44,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_POWELL",
- "description": "Section defines basic parameters for Powell optimization",
+ "name": "x_castep_section_DFT_SEDC",
+ "description": "-",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_ACCURACY",
- "description": "Final accuracy requested in optimization (RHOEND)",
+ "name": "x_castep_correction_energy",
+ "description": "correlation energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191936,11 +190827,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_MAX_FUN",
- "description": "Maximum number of function evaluations",
+ "name": "x_castep_de_atom",
+ "description": "dE/atom",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191948,11 +190839,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_RCOV_MULTIPLICATION",
- "description": "Multiply Rcov integration limit for charge conservation",
+ "name": "x_castep_dfmax_atom",
+ "description": "dfmax/atom",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191960,11 +190851,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_STEP_SIZE",
- "description": "Initial step size for search algorithm (RHOBEG)",
+ "name": "x_castep_structure_energy_corr",
+ "description": "structure energy correction",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191972,11 +190863,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_TARGET_POT_SEMICORE",
- "description": "Target accuracy for semicore state eigenvalues in pseudopotential optimization",
+ "name": "x_castep_PBC_image_inter_corr",
+ "description": "PBC image interaction corr.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191984,11 +190875,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_TARGET_POT_VALENCE",
- "description": "Target accuracy for valence state eigenvalues in pseudopotential optimization",
+ "name": "x_castep_total_energy_correction",
+ "description": "total energy correction",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -191996,11 +190887,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_TARGET_POT_VIRTUAL",
- "description": "Target accuracy for virtual state eigenvalues in pseudopotential optimization",
+ "name": "x_castep_total_fmax_correction",
+ "description": "correction F max ev/A",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192008,11 +190899,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_ELECTRON_CONFIGURATION",
- "description": "Weight for different electronic states in optimization",
+ "name": "x_castep_shell",
+ "description": "shell",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -192020,11 +190911,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_METHOD",
- "description": "Weight for different methods in optimization",
+ "name": "x_castep_total_dispersion_corrected_free_energy",
+ "description": "total_dispersion_corrected_free_energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192032,8 +190923,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_NODE",
- "description": "Weight for node mismatch in pseudopotential optimization",
+ "name": "x_castep_disp_corrected_energy_total_T0",
+ "description": "dispersion corrected zero point",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 45,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_castep_section_van_der_Waals_parameters",
+ "description": "-",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_disp_method_name",
+ "description": "Name type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192042,70 +190954,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_SEMICORE",
- "description": "Weight for semi core states in pseudopotential optimization",
+ "name": "x_castep_Parameter_d",
+ "description": "Parameter for dispersion method G06",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_VALENCE",
- "description": "Weight for valence states in pseudopotential optimization",
+ "name": "x_castep_Parameter_LAMBDA",
+ "description": "Parameter for dispersion method OBS",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_VIRTUAL",
- "description": "Weight for virtual states in pseudopotential optimization",
+ "name": "x_castep_Parameter_n",
+ "description": "Parameter for dispersion method OBS",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_PSIR0",
- "description": "Weight for the wavefunctions at r=0 (only occupied states)",
+ "name": "x_castep_Parameter_s6",
+ "description": "Parameter for dispersion method G06",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 75,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_PP_BASIS_BASIS",
- "description": "Section used to specify a general basis set for QM calculations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_DEFAULT_KEYWORD",
- "description": "CP2K Basis Set Standard Format",
+ "name": "x_castep_Parameter_sR",
+ "description": "Parameter for dispersion method TS",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -192113,29 +191016,35 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 76,
+ "m_parent_index": 46,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_PP_BASIS",
- "description": "Section of basis set information for pseudopotential calculations.",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_SET_FILE_NAME",
- "description": "Name of the basis set file, may include a path",
+ "name": "x_castep_atom_forces",
+ "description": "Forces on the atoms as minus gradient of energy_total, including forces' unitary-\ntransformation (rigid body) filtering and including constraints, if present. The\nderivatives with respect to displacements of the nuclei in the gradient are\nevaluated according to the coordinate system defined in coordinate_system. In\naddition, these forces are obtained by filtering out the unitary transformations\n(translations of the center of mass and rigid rotations of the whole system, when\nnon periodic), atom_forces_raw for the unfiltered counterpart. Furthermore, forces\ndue to constraints like fixed atoms, distances, angles, dihedrals, and so on, are\nhere included (see atom_forces_raw for the unfiltered counterpart).",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_SET",
- "description": "The contracted Gaussian basis set",
+ "name": "x_castep_basis_set_planewave_cutoff_iteration_0",
+ "description": "cutoff at iteration 0 of geometry optimisation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192146,8 +191055,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_TYPE",
- "description": "Basis set type",
+ "name": "x_castep_compiler",
+ "description": "Compiler name",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192158,8 +191067,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_D_EXPONENTS",
- "description": "Exponents for d functions",
+ "name": "x_castep_constants_reference",
+ "description": "Fundamental constant data source",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192170,8 +191079,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_D_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for d functions",
+ "name": "x_castep_fft_library",
+ "description": "fft library name",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192182,8 +191091,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_EPS_EIGENVALUE",
- "description": "Cutoff of overlap matrix eigenvalues included into basis",
+ "name": "x_castep_geom_converged",
+ "description": "CASTEP_geom_converged",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192194,8 +191103,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_F_EXPONENTS",
- "description": "Exponents for f functions",
+ "name": "x_castep_maths_library",
+ "description": "Maths library name",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192206,8 +191115,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_F_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for f functions",
+ "name": "x_castep_program_compilation_date",
+ "description": "Compilation date (string)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192218,8 +191127,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_GEO_START_VALUE",
- "description": "Geometrical basis: starting value a in a*C^k",
+ "name": "x_castep_program_compilation_time",
+ "description": "Compilation time (string)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192230,8 +191139,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_GEOMETRICAL_FACTOR",
- "description": "Geometrical basis: factor C in a*C^k",
+ "name": "x_castep_program_execution_date",
+ "description": "Run execution date (string)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192242,8 +191151,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_GRID_POINTS",
- "description": "Number of radial grid points",
+ "name": "x_castep_program_execution_time",
+ "description": "Run execution start time (string)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192254,8 +191163,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_NUM_GTO",
- "description": "Number of Gaussian type functions for s, p, d, ...",
+ "name": "x_castep_crystal_point_group",
+ "description": "Point group of the crystal (Schoenflies notation)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192266,8 +191175,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_NUM_SLATER",
- "description": "Number of Slater type functions for s, p, d, ...",
+ "name": "x_castep_space_group",
+ "description": "Point space of the crystal",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192278,11 +191187,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_P_EXPONENTS",
- "description": "Exponents for p functions",
+ "name": "x_castep_ts_path",
+ "description": "ts_path_number",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192290,11 +191199,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_P_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for p functions",
+ "name": "x_castep_ts_path_ts_final",
+ "description": "ts_path_final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192302,11 +191211,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_QUADRATURE",
- "description": "Algorithm to construct the atomic radial grids",
+ "name": "x_castep_ts_path_product",
+ "description": "ts_path_pro",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192314,8 +191223,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_S_EXPONENTS",
- "description": "Exponents for s functions",
+ "name": "x_castep_store_atom_forces_band",
+ "description": "Temporary storing converged atom forces (ev/A)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192326,20 +191235,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_S_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for s functions",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_START_INDEX",
- "description": "Starting index for Geometrical Basis sets",
+ "name": "x_castep_elec_methd",
+ "description": "Temporary storing electronic structure method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192352,28 +191249,223 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_PP_BASIS_BASIS",
- "sub_section": "/packages/28/section_definitions/75",
+ "name": "x_castep_section_vibrational_frequencies",
+ "sub_section": "/packages/29/section_definitions/0",
"repeats": true
- }
- ]
- },
- {
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_band_parameters",
+ "sub_section": "/packages/29/section_definitions/1",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_core_parameters",
+ "sub_section": "/packages/29/section_definitions/2",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_collect_scf_eigenvalues",
+ "sub_section": "/packages/29/section_definitions/10",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_population_analysis",
+ "sub_section": "/packages/29/section_definitions/15",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_geom_optimisation_method",
+ "sub_section": "/packages/29/section_definitions/16",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_optics_parameters",
+ "sub_section": "/packages/29/section_definitions/17",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_tddft_parameters",
+ "sub_section": "/packages/29/section_definitions/18",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_phonons",
+ "sub_section": "/packages/29/section_definitions/19",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_density_mixing_parameters",
+ "sub_section": "/packages/29/section_definitions/20",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_population_analysis_parameters",
+ "sub_section": "/packages/29/section_definitions/21",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_SCF_iteration_frame",
+ "sub_section": "/packages/29/section_definitions/28",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_time",
+ "sub_section": "/packages/29/section_definitions/32",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_raman_tensor",
+ "sub_section": "/packages/29/section_definitions/33",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_scf_parameters",
+ "sub_section": "/packages/29/section_definitions/34",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_electronic_spectroscpy_parameters",
+ "sub_section": "/packages/29/section_definitions/35",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_md",
+ "sub_section": "/packages/29/section_definitions/36",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts",
+ "sub_section": "/packages/29/section_definitions/37",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_store",
+ "sub_section": "/packages/29/section_definitions/38",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_final_store",
+ "sub_section": "/packages/29/section_definitions/39",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_final",
+ "sub_section": "/packages/29/section_definitions/40",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_product",
+ "sub_section": "/packages/29/section_definitions/41",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_product_store",
+ "sub_section": "/packages/29/section_definitions/42",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_ts_parameters",
+ "sub_section": "/packages/29/section_definitions/43",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_van_der_Waals_parameters",
+ "sub_section": "/packages/29/section_definitions/45",
+ "repeats": true
+ }
+ ]
+ },
+ {
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 77,
+ "m_parent_index": 47,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM",
- "description": "Section handling input for atomic calculations.",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_ATOMIC_NUMBER",
- "description": "Specify the atomic number",
+ "name": "x_castep_net_charge",
+ "description": "Net charge of system",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192381,11 +191473,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_CALCULATE_STATES",
- "description": "Specifies the number of states calculated per l value",
+ "name": "x_castep_number_of_bands",
+ "description": "Number of bands",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -192393,11 +191485,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_CORE",
- "description": "Specifies the core electrons for a pseudopotential",
+ "name": "x_castep_number_of_electrons",
+ "description": "Number of electrons",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192405,8 +191497,79 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_COULOMB_INTEGRALS",
- "description": "Method to calculate Coulomb integrals",
+ "name": "x_castep_atom_positions",
+ "description": "Storing atomic positions in fractional coordinates",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_cell_volume",
+ "description": "CASTEP_cell_volume",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_optimised_atom_labels",
+ "description": "Temporary storing atomic positions",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": [
+ "number_of_atoms"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_optimised_atom_positions",
+ "description": "Storing atomic optimised positions in fractional coordinates",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_velocities_cell_vector",
+ "description": "cell vector velocities",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3,
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_store_atom_labels",
+ "description": "Temporary storing atom labels",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192415,10 +191578,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_ELECTRON_CONFIGURATION",
- "description": "Specifies the electron configuration. Optional the multiplicity (m) and a core\nstate [XX] can be declared",
+ "name": "x_castep_store_atom_number",
+ "description": "Temporary storing atom labels",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192427,10 +191590,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_ELEMENT",
- "description": "Specify the element to be calculated",
+ "name": "x_castep_store_atom_positions",
+ "description": "Temporary storing atomic positions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192439,10 +191602,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_EXCHANGE_INTEGRALS",
- "description": "Method to calculate Exchange integrals",
+ "name": "x_castep_store_atom_ionic_velocities",
+ "description": "Temporary storing atomic positions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192451,10 +191614,25 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_MAX_ANGULAR_MOMENTUM",
- "description": "Specifies the largest angular momentum calculated [0-3]",
+ "name": "x_castep_atom_ionic_velocities",
+ "description": "Temporary storing atomic positions",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_store_optimised_atom_labels",
+ "description": "Temporary storing atomic positions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192463,10 +191641,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_RUN_TYPE",
- "description": "Type of run that you want to perform\n[ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]",
+ "name": "x_castep_store_optimised_atom_positions",
+ "description": "Temporary storing atomic positions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192479,65 +191657,68 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_AE_BASIS",
- "sub_section": "/packages/28/section_definitions/1",
+ "name": "x_castep_section_tddft",
+ "sub_section": "/packages/29/section_definitions/4",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD",
- "sub_section": "/packages/28/section_definitions/70",
+ "name": "x_castep_section_atom_ionic_velocities",
+ "sub_section": "/packages/29/section_definitions/5",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_OPTIMIZATION",
- "sub_section": "/packages/28/section_definitions/71",
+ "name": "x_castep_section_atom_positions_optim",
+ "sub_section": "/packages/29/section_definitions/6",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/73",
+ "name": "x_castep_section_atom_positions",
+ "sub_section": "/packages/29/section_definitions/7",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_POWELL",
- "sub_section": "/packages/28/section_definitions/74",
+ "name": "x_castep_section_cell_optim",
+ "sub_section": "/packages/29/section_definitions/8",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_PP_BASIS",
- "sub_section": "/packages/28/section_definitions/76",
+ "name": "x_castep_section_cell",
+ "sub_section": "/packages/29/section_definitions/9",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 78,
+ "m_parent_index": 48,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_DEBUG_PROGRAM_RUN_INFO",
- "description": "Controls the printing of the DEBUG specific output",
+ "name": "BasisSetCellDependent",
+ "base_sections": [
+ "/packages/0/section_definitions/7"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_castep_basis_set_planewave_cutoff",
+ "description": "Temporary storing plane wave cutoff as string",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192548,11 +191729,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_castep_size_std_grid",
+ "description": "size of standard grid (eV)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192560,11 +191741,59 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_castep_size_fine_grid",
+ "description": "sise of fine grid (1/A)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 49,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_enthalpy",
+ "description": "CASTEP_Enthalpy",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_frequency",
+ "description": "CASTEP_frequency (cm-1)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_improved_energy_total",
+ "description": "md_forces",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192572,11 +191801,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_castep_frame_time_0",
+ "description": "CASTEP_store_t_md_frame",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192584,29 +191813,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_castep_geom_iteration_index",
+ "description": "Index for number of iterations in geometry optimisation",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 79,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_DEBUG",
- "description": "Section to setup parameters for debug runs.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_DEBUG_FORCES",
- "description": "Activates the debugging of the atomic forces",
+ "name": "x_castep_store_atom_forces",
+ "description": "Temporary storing converged atom forces (ev/A)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192615,51 +191835,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_DEBUG_STRESS_TENSOR",
- "description": "Activates the debugging of the stress tensor",
+ "name": "x_castep_initial_scf_iteration_wall_time",
+ "description": "Initial SCF iteration wall time",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_DX",
- "description": "Increment for the calculation of the numerical derivatives",
+ "name": "x_castep_total_dispersion_corrected_energy",
+ "description": "Total electronic energy that includes dispersion energy computed with\nDisp_method_name not corrected for finite basis-set",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_EPS_NO_ERROR_CHECK",
- "description": "The mismatch between the numerical and the analytical value is not checked for\nanalytical values smaller than this threshold value",
+ "name": "x_castep_total_energy_corrected_for_finite_basis",
+ "description": "CASTEP_total_energy_corrected_for_finite_basis",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_STOP_ON_MISMATCH",
- "description": "Stop the debug run when a mismatch between the numerical and the analytical value\nis detected",
+ "name": "x_castep_total_energy_corrected_for_finite_basis_store",
+ "description": "CASTEP_total_energy_corrected_for_finite_basis_store",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "energy_total_scf_iteration_list",
+ "description": "Total electronic energy calculated with XC_method_scf during the scf iterations is\nstored in a list",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ -1
+ ]
}
],
"sub_sections": [
@@ -192667,37 +191901,123 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_DEBUG_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/78",
+ "name": "x_castep_section_ts_scf",
+ "sub_section": "/packages/29/section_definitions/22",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_scf_k_points",
+ "sub_section": "/packages/29/section_definitions/29",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_spin_number",
+ "sub_section": "/packages/29/section_definitions/30",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_stress_tensor",
+ "sub_section": "/packages/29/section_definitions/31",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_DFT_SEDC",
+ "sub_section": "/packages/29/section_definitions/44",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 80,
+ "m_parent_index": 50,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_EXT_RESTART",
- "description": "Section for external restart, specifies an external input file where to take positions,...",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_BINARY_RESTART_FILE_NAME",
- "description": "Specifies the name of an additional restart file from which selected input\nsections are read in binary format (see SPLIT_RESTART_FILE).",
+ "name": "x_castep_functional_and_weight",
+ "description": "XC functional+weight in CASTEP convention",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_functional_definition",
+ "sub_section": "/packages/29/section_definitions/13",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_functionals",
+ "sub_section": "/packages/29/section_definitions/14",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_relativity_treatment",
+ "sub_section": "/packages/29/section_definitions/26",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 51,
+ "m_parent_sub_section": "section_definitions",
+ "name": "MolecularDynamics",
+ "base_sections": [
+ "/packages/54/section_definitions/20"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_thermostat_target_temperature",
+ "description": "thermostat_target_temperature(K)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_CUSTOM_PATH",
- "description": "Restarts the given path from the EXTERNAL file. Allows a major flexibility for\nrestarts.",
+ "name": "x_castep_barostat_type",
+ "description": "barostat_type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192708,8 +192028,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_AVERAGES",
- "description": "Restarts information for AVERAGES.",
+ "name": "x_castep_thermostat_type",
+ "description": "thermostat_type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192720,47 +192040,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_BAND",
- "description": "Restarts positions and velocities of the Band.",
+ "name": "x_castep_thermostat_tau",
+ "description": "thermostat_type",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_BAROSTAT_THERMOSTAT",
- "description": "Restarts the barostat thermostat from the external file",
+ "name": "x_castep_barostat_tau",
+ "description": "barostat_tau",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_BAROSTAT",
- "description": "Restarts the barostat from the external file",
+ "name": "x_castep_integrator_dt",
+ "description": "MD_time_step (ps)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_BSSE",
- "description": "Restarts information for BSSE calculations.",
+ "name": "x_castep_number_of_steps_requested",
+ "description": "MD_time_step_number",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -192768,8 +192091,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_CELL",
- "description": "Restarts the cell (and cell_ref) from the EXTERNAL file",
+ "name": "x_castep_frame_pressure",
+ "description": "MD_pressure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192780,56 +192103,95 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_CONSTRAINT",
- "description": "Restarts constraint section. It's necessary when doing restraint calculation to\nhave a perfect energy conservation. For constraints only it's use is optional.",
+ "name": "x_castep_frame_energy_tolerance",
+ "description": "MD_scf_energy tolerance (eV)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_CORE_POS",
- "description": "Takes the positions of the cores from the external file (only if shell-model)",
+ "name": "x_castep_frame_eigen_tolerance",
+ "description": "MD_scf_eigen tolerance (eV)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 52,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GeometryOptimization",
+ "base_sections": [
+ "/packages/54/section_definitions/9"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_castep_geometry_stress_com_tolerance",
+ "description": "tolerance for stress components in geometry optimisation (GPa)",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "pascal"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_CORE_VELOCITY",
- "description": "Takes the velocities of the shells from the external file (only if shell-model)",
+ "name": "x_castep_max_number_of_steps",
+ "description": "Number_of iterations geom_optim",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 53,
+ "m_parent_sub_section": "section_definitions",
+ "name": "BandStructure",
+ "base_sections": [
+ "/packages/2/section_definitions/14"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_COUNTERS",
- "description": "Restarts the counters in MD schemes",
+ "name": "x_castep_k_path",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_DEFAULT",
- "description": "This keyword controls the default value for all possible restartable keywords,\nunless explicitly defined. For example setting this keyword to .FALSE. does not\nrestart any quantity. If, at the same time, one keyword is set to .TRUE. only\nthat quantity will be restarted.",
+ "name": "x_castep_store_k_path",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192838,34 +192200,102 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_DIMER",
- "description": "Restarts information for DIMER geometry optimizations.",
+ "name": "x_castep_store_k_label",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_eigenvalues_1",
+ "sub_section": "/packages/29/section_definitions/11",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_eigenvalues",
+ "sub_section": "/packages/29/section_definitions/12",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_k_band",
+ "sub_section": "/packages/29/section_definitions/23",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_k_points_1",
+ "sub_section": "/packages/29/section_definitions/24",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_castep_section_k_points",
+ "sub_section": "/packages/29/section_definitions/25",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 30,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.cp2k.metainfo.cp2k",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_AE_BASIS_BASIS",
+ "description": "Section used to specify a general basis set for QM calculations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_FILE_NAME",
- "description": "Specifies the name of restart file (or any other input file) to be read. Only\nfields relevant to a restart will be used (unless switched off with the keywords\nin this section)",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_BASIS_DEFAULT_KEYWORD",
+ "description": "CP2K Basis Set Standard Format",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_AE_BASIS",
+ "description": "Section of basis set information for all-electron calculations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_DENSITIES",
- "description": "Restarts helium density distributions from PINT%HELIUM%RHO.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_BASIS_SET_FILE_NAME",
+ "description": "Name of the basis set file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192874,10 +192304,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_FORCE",
- "description": "Restart helium forces exerted on the solute from PINT%HELIUM%FORCE.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_BASIS_SET",
+ "description": "The contracted Gaussian basis set",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192886,10 +192316,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_PERMUTATION",
- "description": "Restart helium permutation state from PINT%HELIUM%PERM.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_BASIS_TYPE",
+ "description": "Basis set type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192898,10 +192328,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_POS",
- "description": "Restart helium positions from PINT%HELIUM%COORD.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_D_EXPONENTS",
+ "description": "Exponents for d functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192910,10 +192340,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_RNG",
- "description": "Restarts helium random number generators from PINT%HELIUM%RNG_STATE.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_D_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for d functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192922,10 +192352,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_METADYNAMICS",
- "description": "Restarts hills from a previous metadynamics run from the EXTERNAL file",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_EPS_EIGENVALUE",
+ "description": "Cutoff of overlap matrix eigenvalues included into basis",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192934,10 +192364,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_OPTIMIZE_INPUT_VARIABLES",
- "description": "Restart with the optimize input variables",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_F_EXPONENTS",
+ "description": "Exponents for f functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192946,10 +192376,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_GLE",
- "description": "Restart GLE thermostat for beads from PINT%GLE.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_F_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for f functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192958,10 +192388,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_NOSE",
- "description": "Restart Nose thermostat for beads from PINT%NOSE.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_GEO_START_VALUE",
+ "description": "Geometrical basis: starting value a in a*C^k",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192970,10 +192400,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_POS",
- "description": "Restart bead positions from PINT%BEADS%COORD.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_GEOMETRICAL_FACTOR",
+ "description": "Geometrical basis: factor C in a*C^k",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192982,10 +192412,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_VEL",
- "description": "Restart bead velocities from PINT%BEADS%VELOCITY.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_GRID_POINTS",
+ "description": "Number of radial grid points",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -192994,10 +192424,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_POS",
- "description": "Takes the positions from the external file",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_NUM_GTO",
+ "description": "Number of Gaussian type functions for s, p, d, ...",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193006,10 +192436,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_QMMM",
- "description": "Restarts the following specific QMMM info: translation vectors.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_NUM_SLATER",
+ "description": "Number of Slater type functions for s, p, d, ...",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193018,10 +192448,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_RANDOMG",
- "description": "Restarts the random number generator from the external file",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_P_EXPONENTS",
+ "description": "Exponents for p functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193030,10 +192460,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_RTP",
- "description": "Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS.",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_P_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for p functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193042,10 +192472,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_SHELL_POS",
- "description": "Takes the positions of the shells from the external file (only if shell-model)",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_QUADRATURE",
+ "description": "Algorithm to construct the atomic radial grids",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193054,10 +192484,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_SHELL_THERMOSTAT",
- "description": "Restarts the shell thermostat from the external file",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_S_EXPONENTS",
+ "description": "Exponents for s functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193066,10 +192496,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_SHELL_VELOCITY",
- "description": "Takes the velocities of the shells from the external file (only if shell-model)",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_S_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for s functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193078,22 +192508,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_THERMOSTAT",
- "description": "Restarts the nose thermostats of the particles from the EXTERNAL file",
+ "name": "x_cp2k_input_ATOM_AE_BASIS_START_INDEX",
+ "description": "Starting index for Geometrical Basis sets",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_AE_BASIS_BASIS",
+ "sub_section": "/packages/30/section_definitions/0",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_EXTERNAL_VXC",
+ "description": "Section used to specify exernal VXC Potentials.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_VEL",
- "description": "Takes the velocities from the external file",
+ "name": "x_cp2k_input_ATOM_METHOD_EXTERNAL_VXC_FILE_VXC",
+ "description": "Specifies the filename containing the external vxc",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193102,10 +192551,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_WALKERS",
- "description": "Restarts walkers informations from a previous metadynamics run from the EXTERNAL\nfile",
+ "name": "x_cp2k_input_ATOM_METHOD_EXTERNAL_VXC_GRID_TOL",
+ "description": "Tolerance in the equivalence of read-grid in ZMP method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193116,17 +192565,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 81,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FARMING_JOB",
- "description": "description of the jobs to be executed",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_ADIABATIC_RESCALING",
+ "description": "Parameters for self interation corrected hybrid functionals",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_JOB_DEPENDENCIES",
- "description": "specifies a list of JOB_IDs on which the current job depends. The current job will\nnot be executed before all the dependencies have finished. The keyword requires a\nMASTER_SLAVE farming run. Beyond the default case, some special cases might arise:\n1) circular dependencies will lead to a deadlock. 2) This keyword is not\ncompatible with CYCLE. 3) MAX_JOBS_PER_GROUP is ignored (though only a total of\nMAX_JOBS_PER_GROUP*NGROUPS jobs will be executed) 4) dependencies on jobs that\nwill not be executed (due to RESTART or MAX_JOBS_PER_GROUP) are ignored.\nAdditionally, note that, on some file systems, output (restart) files might not\nbe immediately available on all compute nodes,potentially resulting in unexpected\nfailures.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_FUNCTIONAL_MODEL",
+ "description": "Which model for the coupling constant integration should be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193137,8 +192586,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_JOB_DIRECTORY",
- "description": "the directory in which the job should be executed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_FUNCTIONAL_TYPE",
+ "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions\nin XC and HF).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193149,8 +192598,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_JOB_INPUT_FILE_NAME",
- "description": "the filename of the input file",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_LAMBDA",
+ "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193161,20 +192610,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_JOB_JOB_ID",
- "description": "An ID used to indentify a job in DEPENDENCIES. JOB_IDs do not need to be unique,\ndependencies will be on all jobs with a given ID. If no JOB_ID is given, the index\nof the &JOB section in the input file will be used.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_JOB_OUTPUT_FILE_NAME",
- "description": "the filename of the output file, if not specified will use the project name in the\n&GLOBAL section.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_ADIABATIC_RESCALING_OMEGA",
+ "description": "Long-range parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193185,16 +192622,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 82,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FARMING_PROGRAM_RUN_INFO",
- "description": "controls the printing of FARMING specific output",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HF_INFO",
+ "description": "Controls the printing basic info about hf method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_ADD_LAST",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -193206,7 +192643,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -193218,7 +192655,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_FILENAME",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -193230,7 +192667,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -193242,7 +192679,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HF_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -193254,17 +192691,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 83,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FARMING_RESTART",
- "description": "controls the printing of the restart for FARMING.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HFX_RI",
+ "description": "All parameters needed in a HFX RI calculation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_RESTART_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HFX_RI_EPS_OPTIMIZATION",
+ "description": "Accuracy of iterative RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193275,8 +192712,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HFX_RI_EPS_SCREENING",
+ "description": "Accuracy of geminal integral evaluation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193287,32 +192724,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_RESTART_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_RESTART_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_HFX_RI_MAX_ITER",
+ "description": "Maximum number of iteration in RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193323,17 +192736,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 84,
+ "m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FARMING",
- "description": "Describes a farming job, in which multiple inputs are executed. The RUN_TYPE in the global section has to be set to NONE for FARMING.\n\nThe different groups are executed in parallel. The jobs inside the same groups in\nseries.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL",
+ "description": "Sets up interaction potential if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_CYCLE",
- "description": "If farming should process all jobs in a cyclic way, stopping only if\nMAX_JOBS_PER_GROUP is exceeded.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
+ "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193344,8 +192757,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_DO_RESTART",
- "description": "Restart a farming job (and should pick up where the previous left off)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_OMEGA",
+ "description": "Parameter for short/longrange interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193356,8 +192769,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_GROUP_PARTITION",
- "description": "gives the exact number of processors for each group.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193368,8 +192781,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_GROUP_SIZE",
- "description": "Gives the preferred size of a working group, groups will always be equal or larger\nthan this size.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
+ "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193380,8 +192793,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_MASTER_SLAVE",
- "description": "If a master-slave setup should be employed, in which one process is used to\ndistribute the tasks. This is most useful to load-balance if not all jobs have the\nsame length, and a lot of CPUs/groups are availabe.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
+ "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193392,8 +192805,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_MAX_JOBS_PER_GROUP",
- "description": "maximum number of jobs executed per group",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
+ "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193404,20 +192817,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_NGROUPS",
- "description": "Gives the preferred number of working groups.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
+ "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_LOAD_BALANCE",
+ "description": "Parameters influencing the load balancing of the HF",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_RESTART_FILE_NAME",
- "description": "Name of the restart file to use for restarting a FARMING run. If not specified the\nname is determined from PROJECT name.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_LOAD_BALANCE_BLOCK_SIZE",
+ "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193426,57 +192848,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FARMING_WAIT_TIME",
- "description": "Time to wait [s] for a new task if no task is currently available, make this zero\nif no clock is available",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_LOAD_BALANCE_NBINS",
+ "description": "Number of bins per process used to group atom quartets.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FARMING_JOB",
- "sub_section": "/packages/28/section_definitions/81",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FARMING_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/82",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FARMING_RESTART",
- "sub_section": "/packages/28/section_definitions/83",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_LOAD_BALANCE_RANDOMIZE",
+ "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 85,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_CONFIGURATION",
- "description": "Specify additional parameters for the combinatorial configurations.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_MEMORY",
+ "description": "Sets up memory parameters for the storage of the ERI's if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_CHARGE",
- "description": "The total charge for each fragment.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_EPS_STORAGE_SCALING",
+ "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193487,8 +192895,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_GLB_CONF",
- "description": "Specifies the global configuration using 1 or 0.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_MAX_DISK_SPACE",
+ "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193499,8 +192907,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_MULTIPLICITY",
- "description": "Specify for each fragment the multiplicity. Two times the total spin plus one.\nSpecify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an\neven number and 2 (doublet) for an odd number of electrons.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193511,29 +192919,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_SUB_CONF",
- "description": "Specifies the subconfiguration using 1 or 0 belonging to the global configuration.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_STORAGE_LOCATION",
+ "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 86,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT_ENERGIES",
- "description": "This section contains the energies of the fragments already computed. It is useful as a summary and specifically for restarting BSSE runs.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_FRAGMENT_ENERGIES_DEFAULT_KEYWORD",
- "description": "The energy computed for each fragment",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_MEMORY_TREAT_FORCES_IN_CORE",
+ "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193544,17 +192943,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 87,
+ "m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT",
- "description": "Specify the atom number belonging to this fragment.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_PERIODIC",
+ "description": "Sets up periodic boundary condition parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_FRAGMENT_LIST",
- "description": "Specifies a list of atoms.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_PERIODIC_NUMBER_OF_SHELLS",
+ "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193565,50 +192964,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 88,
+ "m_parent_index": 10,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE",
- "description": "This section is used to set up the BSSE calculation. It also requires that for each atomic kind X a kind X_ghost is present, with the GHOST keyword specified, in addition\nto the other required fields.",
- "sub_sections": [
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_SCREENING",
+ "description": "Sets up screening parameters if requested",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_CONFIGURATION",
- "sub_section": "/packages/28/section_definitions/85",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_EPS_SCHWARZ_FORCES",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT_ENERGIES",
- "sub_section": "/packages/28/section_definitions/86",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_EPS_SCHWARZ",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT",
- "sub_section": "/packages/28/section_definitions/87",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 89,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS",
- "description": "Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS_EPS_ERROR",
- "description": "Target value of the MAX norm of the error",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
+ "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193617,10 +193007,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS_MAX_ITER",
- "description": "Maximum number of iterations",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_SCREEN_ON_INITIAL_P",
+ "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193629,10 +193019,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS_N_DIIS",
- "description": "Number of error vectors to be used in the DIIS optimization procedure",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_SCREENING_SCREEN_P_FORCES",
+ "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193643,17 +193033,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 90,
+ "m_parent_index": 11,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG",
- "description": "Controls the PCG optimization of block-diagonal ALMOs.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF",
+ "description": "Sets up the Hartree-Fock parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_CONJUGATOR",
- "description": "Various methods to compute step directions in the PCG optimization",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_FRACTION",
+ "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193664,8 +193054,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_EPS_ERROR",
- "description": "Target value of the MAX norm of the error",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_PW_HFX_BLOCKSIZE",
+ "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193676,8 +193066,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_LIN_SEARCH_EPS_ERROR",
- "description": "Target value of the gradient norm during the linear search",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_PW_HFX",
+ "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193688,65 +193078,87 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_LIN_SEARCH_STEP_SIZE_GUESS",
- "description": "The size of the first step in the linear search",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_HF_TREAT_LSD_IN_CORE",
+ "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HF_INFO",
+ "sub_section": "/packages/30/section_definitions/4",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_HFX_RI",
+ "sub_section": "/packages/30/section_definitions/5",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/6",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_LOAD_BALANCE",
+ "sub_section": "/packages/30/section_definitions/7",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_MAX_ITER_OUTER_LOOP",
- "description": "Maximum number of iterations in the outer loop. Use the outer loop to update the\npreconditioner and reset the conjugator. This can speed up convergence\nsignificantly.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_MEMORY",
+ "sub_section": "/packages/30/section_definitions/8",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_MAX_ITER",
- "description": "Maximum number of iterations",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/9",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_PRECONDITIONER",
- "description": "Select a preconditioner for the conjugate gradient optimization",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF_SCREENING",
+ "sub_section": "/packages/30/section_definitions/10",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 91,
+ "m_parent_index": 12,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG",
- "description": "Controls the PCG optimization of extended ALMOs.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL",
+ "description": "Information on the non local dispersion functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_CONJUGATOR",
- "description": "Various methods to compute step directions in the PCG optimization",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_CUTOFF",
+ "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional\n[Ry].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193757,8 +193169,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_EPS_ERROR",
- "description": "Target value of the MAX norm of the error",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_KERNEL_FILE_NAME",
+ "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL\nand LMKLL andrVV10_kernel_table.dat is for rVV10.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193769,8 +193181,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_LIN_SEARCH_EPS_ERROR",
- "description": "Target value of the gradient norm during the linear search",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_PARAMETERS",
+ "description": "Parameters b and C of the rVV10 functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193781,8 +193193,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_LIN_SEARCH_STEP_SIZE_GUESS",
- "description": "The size of the first step in the linear search",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_TYPE",
+ "description": "Type of functional (the corresponding kernel data file should be selected).Allows\nfor common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193793,32 +193205,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_MAX_ITER_OUTER_LOOP",
- "description": "Maximum number of iterations in the outer loop. Use the outer loop to update the\npreconditioner and reset the conjugator. This can speed up convergence\nsignificantly.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_MAX_ITER",
- "description": "Maximum number of iterations",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_PRECONDITIONER",
- "description": "Select a preconditioner for the conjugate gradient optimization",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL_VERBOSE_OUTPUT",
+ "description": "Extensive output for non local functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193829,17 +193217,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 92,
+ "m_parent_index": 13,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF",
- "description": "Settings for a class of efficient linear scaling methods based on absolutely localized orbitals (ALMOs). ALMO methods are currently restricted to closed-shell molecular\nsystems.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
+ "description": "Controls the printing of some info about DFTD contributions",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_ALGORITHM",
- "description": "Specifies the algorithm to update block-diagonal ALMOs during the SCF procedure.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193850,8 +193238,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_SCF_GUESS",
- "description": "The method to generate initial ALMOs.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193862,8 +193250,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_DELOCALIZE_METHOD",
- "description": "Methods to reintroduce electron delocalization, which is excluded with the block-\ndiagonal ALMO reference. Electron delocalization can be computed using either\nfully delocalized MOs or spatially restricted ALMOs (called extended ALMOs or\nXALMOs). All methods below use a PCG optimizer controlled by XALMO_OPTIMIZER_PCG.\nThe only exception is the non-iterative XALMO_1DIAG.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193874,8 +193262,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_EPS_FILTER",
- "description": "Threshold for the matrix sparsity filter",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193886,55 +193274,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_R_CUTOFF_FACTOR",
- "description": "Controls the localization radius of XALMOs: R_cutoff =\nXALMO_R_CUTOFF_FACTOR*(radius(at1)+radius(at2))",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS",
- "sub_section": "/packages/28/section_definitions/89",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG",
- "sub_section": "/packages/28/section_definitions/90",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG",
- "sub_section": "/packages/28/section_definitions/91",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 93,
+ "m_parent_index": 14,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD",
- "description": "Parameters needed for the ADMM method.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
+ "description": "Information on the pair potential to calculate dispersion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_ADMM_PURIFICATION_METHOD",
- "description": "Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOM_COORDINATION_NUMBERS",
+ "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193945,8 +193307,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_BLOCK_LIST",
- "description": "Specifies a list of atoms.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOMPARM",
+ "description": "Specifies parameters for atom types (in atomic units). If not provided default\nparameters are used (DFT-D2).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193957,8 +193319,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_EPS_FILTER",
- "description": "Define accuracy of DBCSR operations",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_CALCULATE_C9_TERM",
+ "description": "Calculate C9 terms in DFT-D3 model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193969,8 +193331,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_EXCH_CORRECTION_FUNC",
- "description": "Exchange functional which is used for the ADMM correction.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3_SCALING",
+ "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if\nset to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and\nsets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193981,8 +193343,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_EXCH_SCALING_MODEL",
- "description": "Scaling of the exchange correction calculated by the auxiliary density matrix.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3BJ_SCALING",
+ "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ)\nmethod, if set to zero CP2K attempts to guess the xc functional from\nREFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -193993,29 +193355,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_METHOD",
- "description": "Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 94,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO",
- "description": "Controls the printing of basic information during the run",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EPS_CN",
+ "description": "Cutoff value for coordination number function (DFT-D3 method)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194024,10 +193365,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
+ "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194036,10 +193377,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_CONDITION_NUMBER",
- "description": "Prints information regarding the condition numbers of the A matrix (to be\ninverted)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_KIND_COORDINATION_NUMBERS",
+ "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194048,10 +193389,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_LONG_RANGE_CORRECTION",
+ "description": "Calculate a long range correction to the DFT-D3 model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194060,10 +193401,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PARAMETER_FILE_NAME",
+ "description": "Name of the parameter file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194072,31 +193413,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_R_CUTOFF",
+ "description": "Range of potential. The cutoff will be 2 times this value",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 95,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING",
- "description": "Setup parameters for density fitting (Bloechl charges or density derived atomic point charges (DDAPC) charges)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_GCUT",
- "description": "Cutoff for charge fit in G-space.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_C9_TERM",
+ "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194105,10 +193437,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_MIN_RADIUS",
- "description": "Specifies the smallest radius of the gaussian used in the fit. All other radius\nare obtained with the progression factor.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_FUNCTIONAL",
+ "description": "Use parameters for this specific density functional. For available D3 and D3(BJ)\nparameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html,\nhttp://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194117,10 +193449,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_NUM_GAUSS",
- "description": "Specifies the numbers of gaussian used to fit the QM density for each atomic site.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_SCALING",
+ "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess\nthe xc functional that is in use and sets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194129,10 +193461,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PFACTOR",
- "description": "Specifies the progression factor for the gaussian exponent for each atomic site.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
+ "description": "Type of potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194141,10 +193473,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_RADII",
- "description": "Specifies all the radius of the gaussian used in the fit for each atomic site. The\nuse of this keyword disables all other keywords of this section.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_VERBOSE_OUTPUT",
+ "description": "Extensive output for the DFT-D2 and DFT-D3 models",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194157,58 +193489,64 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/94",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
+ "sub_section": "/packages/30/section_definitions/13",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 96,
+ "m_parent_index": 15,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV",
- "description": "parameters for a constant envelop",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL",
+ "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV_END_STEP",
- "description": "Last step the field is applied",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Type of dispersion/vdW functional or potential to use",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_NON_LOCAL",
+ "sub_section": "/packages/30/section_definitions/12",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV_START_STEP",
- "description": "First step the field is applied",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/14",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 97,
+ "m_parent_index": 16,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV",
- "description": "parameters for a gaussian envelop",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF",
+ "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV_SIGMA",
- "description": "Width of the gaussian",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF_EPS_CONV",
+ "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector\nequations have the form of a linear system of equations Ax=b, convergence is\nachieved when |Ax-b|<=EPS_CONV.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194219,8 +193557,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV_T0",
- "description": "Center of the gaussian envelop (maximum of the gaussian)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF_MAX_ITER",
+ "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194231,29 +193569,38 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 98,
+ "m_parent_index": 17,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV",
- "description": "Parameters for an trapeziodal envelop",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_DIRECT_CANONICAL",
+ "description": "Parameters influencing the direct canonical method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_END_STEP_IN",
- "description": "Step when the field reaches the full strength",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_DIRECT_CANONICAL_BIG_SEND",
+ "description": "Send big messages between processes (useful for >48 processors).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
+ "description": "Parameters the interaction potential in computing the biel integrals",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_END_STEP_OUT",
- "description": "Step when the field disappears",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194262,10 +193609,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_START_STEP_IN",
- "description": "Step when the electric field starts to be applied",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TRUNCATION_RADIUS",
+ "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when\ndoing truncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194274,10 +193621,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_START_STEP_OUT",
- "description": "Step when the field starts to vanish",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TSHPSC_DATA",
+ "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the\nTShPSC G0",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194288,17 +193635,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 99,
+ "m_parent_index": 19,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD",
- "description": "parameters for finite, time dependent, nonperiodic electric fields",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO",
+ "description": "Controls the printing basic info about MP2 method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_ENVELOP",
- "description": "Shape of the efield pulse",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194309,8 +193656,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_INTENSITY",
- "description": "Intensity of the electric field in W*cm-2 which corresponds to a maximal amplitude\nin a.u. of sqrt(I/(3.50944*10^16))",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194321,8 +193668,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_PHASE",
- "description": "phase offset of the cosine given in multiples of pi",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194333,8 +193680,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_POLARISATION",
- "description": "Polarisation vector of electric field",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194345,55 +193692,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_WAVELENGTH",
- "description": "Wavelength of efield field",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV",
- "sub_section": "/packages/28/section_definitions/96",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV",
- "sub_section": "/packages/28/section_definitions/97",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV",
- "sub_section": "/packages/28/section_definitions/98",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 100,
+ "m_parent_index": 20,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY",
- "description": "Section for the use of the ZMP technique on external densities.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS",
+ "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non- contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be\nspecified.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_FERMI_AMALDI",
- "description": "Add the Fermi-Amaldi contribution to the Hartree potential.It leads to a more\nstable convergence.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_BASIS_SIZE",
+ "description": "Specifies the size of the auxiliary basis set automatically generated as initial\nguess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and\nNUM_FUNC are not specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194404,8 +193725,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_FILE_DENSITY",
- "description": "Specifies the filename containing the target density in *.cube format.In the MGRID\nsection it must be imposed NGRID 1, as it works with onlyone grid. The number of\npoints in each direction, and the spacing mustbe previously defined choosing the\nplane waves cut-off in section MGRIDkeyword CUTOFF, and the cube dimention in\nsection SUBSYS / CELL / keyword ABC",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_I_REL",
+ "description": "Target accuracy in the relative deviation of the amplitudes calculated with and\nwithout RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194416,8 +193737,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_LAMBDA",
- "description": "Lagrange multiplier defined in the constraint ZMP method. When starting, usesmall\nvalues when starting from scratch (around 5,10). Then gradually increasethe values\ndepending, restarting from the previous calculation with the smallervalue. To\nchoose the progressive values of LAMBDA look at the convergence of the\neigenvalues.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_RI",
+ "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2\nenergy, DRI=ABS(E_MP2-E_RI-MP2).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194428,8 +193749,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_ZMP_CONSTRAINT",
- "description": "Specify which kind of constraint to solve the ZMP equation. The COULOMB\ndefaultoption is more stable.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_EPS_DERIV",
+ "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are\ncalculated numerically. The change in the exponent a_i employed for the numerical\nevaluation is defined as h_i=EPS_DERIV*a_i.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_MAX_ITER",
+ "description": "Specifies the maximum number of steps in the RI basis optimization.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS_NUM_FUNC",
+ "description": "Specifies the number of function, for each angular momentum (s, p, d ...),\nemployed in the automatically generated initial guess. This will be effective only\nif RI_AUX_BASIS_SET in the KIND section is not specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194440,17 +193785,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 101,
+ "m_parent_index": 21,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL",
- "description": "Section controlling the presence of an electrostatic external potential dependent on the atomic positions (X,Y,Z)",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE",
+ "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE_QUADRATURE_POINTS",
+ "description": "Number of quadrature points for the numerical integration in the RI-SOS-\nMP2-Laplace method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194461,20 +193806,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE_SIZE_INTEG_GROUP",
+ "description": "Group size for the integration in the Laplace method, that is the number of\nprocesses involved in the computation of each integration point. SIZE_INTEG_GROUP\nhas to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1)\nis automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2",
+ "description": "Parameters influencing the RI MP2 method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_FUNCTION",
- "description": "Specifies the functional form in mathematical notation. Variables must be the\natomic coordinates (X,Y,Z) of the grid.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2_BLOCK_SIZE",
+ "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE\nreduces communication but requires more memory. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194483,10 +193837,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2_EPS_CANONICAL",
+ "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix\nhas to be calculated with a canonical reformulation based on the occupied\neigenvalues differences.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194495,22 +193849,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_READ_FROM_CUBE",
- "description": "Switch for reading the external potential from file pot.cube. The values of the\npotential must be on the grid points of the realspace grid.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2_FREE_HFX_BUFFER",
+ "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock\nexchange calculation. This will be effective only for gradients calculations,\nsince for the energy only case, the buffers are released by default. (Right now\ndebugging only).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
+ "description": "Controls the printing basic info about hf method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_SCALING_FACTOR",
- "description": "A factor for scaling the the external potential that is read from file.The value\nof the potential at each grid point is multiplied by this factor.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194519,10 +193882,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_STATIC",
- "description": "Specifies the external potential as STATIC or time dependent. At the moment only\nstatic potentials are implemented.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194531,10 +193894,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194543,31 +193906,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 102,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_VXC",
- "description": "SCF convergence with external v_xc calculated through previous ZMPcalculation",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_VXC_FILE_VXC",
- "description": "The *.cube filename containing the v_xc potential. This works onlywith NGRID 1\nimposed in the MGRID section. The number of points in eachdirection, and the\nspacing must equal to those previously used in the ZMPcalculation and defined\nthrough the plane wave cut-off and the cube dimensionrespectively set in section\nMGRID / keyword CUTOFF, and in section SUBSYS /CELL / keyword ABC",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194578,17 +193932,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 103,
+ "m_parent_index": 24,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KG_METHOD",
- "description": "Specifies the parameters for a Kim-Gordon-like partitioning into molecular subunits",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
+ "description": "All parameters needed in a HFX RI calculation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KG_METHOD_COLORING_METHOD",
- "description": "Which algorithm to use for coloring.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_OPTIMIZATION",
+ "description": "Accuracy of iterative RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194599,8 +193953,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KG_METHOD_TNADD_METHOD",
- "description": "Algorithm to use for the calculation of the nonadditive kinetic energy.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_SCREENING",
+ "description": "Accuracy of geminal integral evaluation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_MAX_ITER",
+ "description": "Maximum number of iteration in RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194611,17 +193977,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 104,
+ "m_parent_index": 25,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KPOINTS",
- "description": "Sets up the kpoints.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
+ "description": "Sets up interaction potential if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_EPS_GEO",
- "description": "Accuracy in symmetry determination.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
+ "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194632,8 +193998,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_FULL_GRID",
- "description": "Use full non-reduced kpoint grid.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
+ "description": "Parameter for short/longrange interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194644,8 +194010,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_KPOINT",
- "description": "Specify kpoint coordinates and weight.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194656,8 +194022,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_PARALLEL_GROUP_SIZE",
- "description": "Number of processors to be used for a single kpoint. Value=-1 (minimum number of\nprocesses). Value=0 (maximum number of processes). Value=n (exactly n processes).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
+ "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194668,8 +194034,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_SCHEME",
- "description": "Kpoint scheme to be used.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
+ "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194680,8 +194046,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_SYMMETRY",
- "description": "Use symmetry to reduce the number of kpoints.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
+ "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194692,20 +194058,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_VERBOSE",
- "description": "Verbose output information.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_WAVEFUNCTIONS",
- "description": "Use real/complex wavefunctions if possible.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
+ "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194716,17 +194070,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 105,
+ "m_parent_index": 26,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOCALIZE",
- "description": "Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
+ "description": "Parameters influencing the load balancing of the HF",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_CRAZY_SCALE",
- "description": "scale angles",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_BLOCK_SIZE",
+ "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194737,8 +194091,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_CRAZY_USE_DIAG",
- "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_NBINS",
+ "description": "Number of bins per process used to group atom quartets.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194749,20 +194103,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_ENERGY_RANGE",
- "description": "Select the orbitals to be localized within the given energy range.This type of\nselection cannot be added on top of the selection through a LIST. It reads to\nreals that are lower and higher boundaries of the energy range.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_RANDOMIZE",
+ "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
+ "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_EPS_LOCALIZATION",
- "description": "Tolerance used in the convergence criterium of the localization methods.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_EPS_STORAGE_SCALING",
+ "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194771,10 +194134,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_EPS_OCCUPATION",
- "description": "Tolerance in the occupation number to select only fully occupied orbitals for the\nrotation",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_DISK_SPACE",
+ "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194783,10 +194146,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_JACOBI_FALLBACK",
- "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations\nmethod.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194795,10 +194158,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LIST_UNOCCUPIED",
- "description": "Indexes of the unoccupied states to be localized, up to now only valid in\ncombination with GPW. This keyword has to be present if unoccupied states should\nbe localized. This keyword can be repeated several times(useful if you have to\nspecify many indexes).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_STORAGE_LOCATION",
+ "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194807,34 +194170,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LIST",
- "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_TREAT_FORCES_IN_CORE",
+ "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
+ "description": "Sets up periodic boundary condition parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LOCHOMO_RESTART_FILE_NAME",
- "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor occupied states",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC_NUMBER_OF_SHELLS",
+ "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 29,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
+ "description": "Sets up screening parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LOCLUMO_RESTART_FILE_NAME",
- "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor unoccupied states",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ_FORCES",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194843,10 +194224,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_MAX_CRAZY_ANGLE",
- "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but\nmore stable).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194855,10 +194236,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_MAX_ITER",
- "description": "Maximum number of iterations used for localization methods",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
+ "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194867,10 +194248,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_METHOD",
- "description": "Method of optimization if any",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_ON_INITIAL_P",
+ "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194879,22 +194260,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_MIN_OR_MAX",
- "description": "Requires the maximization of the spread of the wfn",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_P_FORCES",
+ "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 30,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF",
+ "description": "Sets up the Hartree-Fock parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_OPERATOR",
- "description": "Type of opertator which defines the spread functional",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_FRACTION",
+ "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194903,10 +194293,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_OUT_ITER_EACH",
- "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance\nvalue is printed out",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX_BLOCKSIZE",
+ "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194915,10 +194305,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_RESTART",
- "description": "Restart the localization from a set of orbitals read from a localization restart\nfile.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX",
+ "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194927,22 +194317,89 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_SECTION_PARAMETERS",
- "description": "controls the activation of the MOS localization procedure",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_TREAT_LSD_IN_CORE",
+ "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
+ "sub_section": "/packages/30/section_definitions/23",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
+ "sub_section": "/packages/30/section_definitions/24",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/25",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
+ "sub_section": "/packages/30/section_definitions/26",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
+ "sub_section": "/packages/30/section_definitions/27",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/28",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
+ "sub_section": "/packages/30/section_definitions/29",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 31,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA",
+ "description": "Parameters influencing the RI RPA method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_STATES",
- "description": "Which states to localize, LUMO up to now only available in GPW",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_MINIMAX_QUADRATURE",
+ "description": "Use the Minimax quadrature scheme for performing the numerical integration.\nMaximum number of quadrature point limited to 20.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194951,31 +194408,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_USE_HISTORY",
- "description": "Generate an improved initial guess based on a history of results, which is useful\nduring MD.Will only work if the number of states to be localized remains constant.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_MM_STYLE",
+ "description": "Matrix multiplication style for the Q matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 106,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS",
- "description": "Specify the details of the low spin ROKS method.In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling\nfactor, and a prescription of the spin state.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS_ENERGY_SCALING",
- "description": "The scaling factors for each term added to the total energy.This list should\ncontain one number for each term added to the total energy.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_QUADRATURE_POINTS",
+ "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -194984,31 +194432,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS_SPIN_CONFIGURATION",
- "description": "for each singly occupied orbital, specify if this should be an alpha (=1) or a\nbeta (=2) orbitalThis keyword should be repeated, each repetition corresponding to\nan additional term.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_SIZE_FREQ_INTEG_GROUP",
+ "description": "Group size for frequency integration, that is the number of processes involved in\nthe computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a\nmultiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is\nautomatic.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF",
+ "sub_section": "/packages/30/section_definitions/30",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 107,
+ "m_parent_index": 32,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS",
- "description": "Controls the printing of the Density of States (DOS).",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW",
+ "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_CUTOFF",
+ "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195019,8 +194477,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_EPS_FILTER",
+ "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than\nEPS_GRID).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195031,8 +194489,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_EPS_GRID",
+ "description": "Determines a threshold for the GPW based integration",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195043,8 +194501,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_PRINT_LEVEL",
+ "description": "How much output is written by the individual groups.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195055,20 +194513,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_N_GRIDPOINTS",
- "description": "Number of points in the computed DOS",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW_REL_CUTOFF",
+ "description": "Determines the grid at which a Gaussian is mapped.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195079,17 +194525,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 108,
+ "m_parent_index": 33,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE",
- "description": "Controls the printing of cube files with the electronic density (states) contributing to the density of states within the specific energy range (MIN_ENERGY \u2264 E \u2264\nMAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION",
+ "description": "Sets up the Wavefunction-based Correlation parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_CALC_COND_NUM",
+ "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195100,8 +194546,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_COL_BLOCK",
+ "description": "Size of the column block used in the SCALAPACK block cyclic data\ndistribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup\nthe parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195112,8 +194558,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_GROUP_SIZE",
+ "description": "Group size used in the computation of the integrals. Default is to use all\nprocessors (GROUP_SIZE=-1).A smaller group size (for example the node size), might\na better choice if the actual MP2 time is large compared to integral computation\ntime. This is usually the case if the total number of processors is not too large.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195124,8 +194570,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_MEMORY",
+ "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195136,8 +194582,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_MAX_ENERGY",
- "description": "Upper bounds of the energy ranges of interest.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_METHOD",
+ "description": "Which method should be used to compute the MP2 energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195148,8 +194594,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_MIN_ENERGY",
- "description": "Lower bounds of the energy ranges of interest.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_ROW_BLOCK",
+ "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default\nis (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix\nmultiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195160,8 +194606,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_SCALE_S",
+ "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195172,29 +194618,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_STRIDE",
- "description": "The stride (X,Y,Z) used to write the cube file (larger values result in smaller\ncube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all\ncomponents.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 109,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV",
- "description": "Specifies the parameters needed for the chebyshev expansion based properties.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_N_CHEBYSHEV",
- "description": "Order of the polynomial expansion.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_WF_CORRELATION_SCALE_T",
+ "description": "Scaling factor of the triplet energy component (same spin, SS).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195207,33 +194632,89 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS",
- "sub_section": "/packages/28/section_definitions/107",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF",
+ "sub_section": "/packages/30/section_definitions/16",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE",
- "sub_section": "/packages/28/section_definitions/108",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_DIRECT_CANONICAL",
+ "sub_section": "/packages/30/section_definitions/17",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/18",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO",
+ "sub_section": "/packages/30/section_definitions/19",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS",
+ "sub_section": "/packages/30/section_definitions/20",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE",
+ "sub_section": "/packages/30/section_definitions/21",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2",
+ "sub_section": "/packages/30/section_definitions/22",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA",
+ "sub_section": "/packages/30/section_definitions/31",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW",
+ "sub_section": "/packages/30/section_definitions/32",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 110,
+ "m_parent_index": 34,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS",
- "description": "Specifies the parameters of the linear scaling SCF routines",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
+ "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_FILTER_FACTOR_SCALE",
- "description": "Allows for dynamic EPS_FILTER. Updates the filter factor every scf-newton step by\nFILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_LAMBDA",
+ "description": "Defines the parameter of the adiabatic curve",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195244,8 +194725,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_FILTER_FACTOR",
- "description": "Allows to set a seperate EPS_FILTER in the newton iterations. The new EPS is\nEPS_FILTER*FILTER_FACTOR.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_OMEGA",
+ "description": "Potential parameter in erf(omega*r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195256,8 +194737,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_LINE_SEARCH",
- "description": "Line serch type used in the curvy_setp optimization.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195268,32 +194749,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_MIN_FILTER",
- "description": "Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER:\nEPS_FILTER_MIN=EPS_FILTER*MIN_FILTER",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_MIN_HESSIAN_SHIFT",
- "description": "Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small\nband gap systems (0.5-1.0 recommended).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_N_BCH_HISTORY",
- "description": "Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH\nevaluation during line search but can be memory intense.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195304,17 +194761,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 111,
+ "m_parent_index": 35,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF",
- "description": "Specifies the parameters of the linear scaling SCF routines",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR",
+ "description": "Uses the Becke 88 longrange exchange functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_DYNAMIC_THRESHOLD",
- "description": "Should the threshold for the purification be chosen dynamically",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_OMEGA",
+ "description": "Potential parameter in erf(omega*r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195325,8 +194782,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_DIIS",
- "description": "Threshold on the convergence to start using DIIS",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195337,44 +194794,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_FILTER",
- "description": "Threshold used for filtering matrix operations.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_LANCZOS",
- "description": "Threshold used for lanczos estimates.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_SCF",
- "description": "target accuracy for the scf convergence. Change of the total energy per electron",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 36,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88",
+ "description": "Uses the Becke 88 exchange functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EXTRAPOLATION_ORDER",
- "description": "Number of previous matrices used for the ASPC extrapolation of the initial guess.\n0 implies that an atomic guess is used at each step. low (1-2) will result in a\ndrift of the constant of motion during MD. high (>5) might be somewhat unstable,\nleading to more SCF iterations.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195383,22 +194825,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_FIXED_MU",
- "description": "Should the calculation be performed at fixed chemical potential, or should it be\nfound fixing the number of electrons",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 37,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97",
+ "description": "Uses the Becke 97 exchange correlation functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_INI_DIIS",
- "description": "Iteration cycle to start DIIS Kohn-Sham matrix update",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_PARAMETRIZATION",
+ "description": "switches between the B97 and Grimme parametrization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195407,10 +194858,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_LS_DIIS",
- "description": "Perform DIIS within linear scaling SCF",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195419,10 +194870,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MATRIX_CLUSTER_TYPE",
- "description": "Specify how atomic blocks should be clustered in the used matrices, in order to\nimprove flop rate, and possibly speedup the matrix multiply. Note that the atomic\ns_preconditioner can not be used.Furthermore, since screening is on matrix blocks,\nslightly more accurate results can be expected with molecular.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_SCALE_X",
+ "description": "scales the exchange part of the functional, if -1 the default for the given\nparametrization is used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195431,22 +194882,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_DIIS",
- "description": "Size of LS_DIIS buffer",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 38,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
+ "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_ITER_LANCZOS",
- "description": "Maximum number of lanczos iterations.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_CUTOFF_RADIUS",
+ "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full\nrange potential will be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195455,10 +194915,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_SCF",
- "description": "Maximum number of SCF iteration to be performed for one optimization",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_GAMMA",
+ "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195467,10 +194927,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MIXING_FRACTION",
- "description": "Mixing density matrices uses the specified fraction in the SCF procedure.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195479,22 +194939,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MU",
- "description": "Value (or initial guess) for the chemical potential, i.e. some suitable energy\nbetween HOMO and LUMO energy.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 39,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF",
+ "description": "Uses the BEEFvdW exchange functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_NMIXING",
- "description": "Minimal number of density mixing before start DIIS",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195503,34 +194972,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_NON_MONOTONIC",
- "description": "Should the purification be performed non-monotonically. Relevant for TC2 only.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 40,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_CS1",
+ "description": "Uses the CS1 functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_PERFORM_MU_SCAN",
- "description": "Do a scan of the chemical potential after the SCF",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_CS1_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 41,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09",
+ "description": "Combination of three different exchange hole models",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_PURIFICATION_METHOD",
- "description": "Scheme used to purify the Kohn-Sham matrix into the density matrix.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195539,10 +195026,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_REPORT_ALL_SPARSITIES",
- "description": "Run the sparsity report at the end of the SCF",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_GAMMA",
+ "description": "Parameter for Becke Roussel hole",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195551,10 +195038,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_RESTART_READ",
- "description": "Read the density matrix before the (first) SCF.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195563,22 +195050,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_RESTART_WRITE",
- "description": "Write the density matrix at the end of the SCF (currently requires\nEXTRAPOLATION_ORDER>0). Files might be rather large.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 42,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH",
+ "description": "Uses the HCTH class of functionals",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_S_INVERSION",
- "description": "Method used to compute the inverse of S.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH_PARAMETER_SET",
+ "description": "Which version of the parameters should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195587,22 +195083,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_S_PRECONDITIONER",
- "description": "Preconditions S with some appropriate form.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 43,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA",
+ "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the\ncomputation of the kinetic energy in the Kim-Gordon method.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_SIGN_SQRT_ORDER",
- "description": "Order of the sqrt iteration, should be 2..5, 3 or 5 recommended",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA_FUNCTIONAL",
+ "description": "Which one of the KE_GGA functionals should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195611,49 +195116,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_SINGLE_PRECISION_MATRICES",
- "description": "Matrices used within the LS code can be either double or single precision.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV",
- "sub_section": "/packages/28/section_definitions/109",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS",
- "sub_section": "/packages/28/section_definitions/110",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 112,
+ "m_parent_index": 44,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC",
+ "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_FUNCTIONAL",
+ "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195664,8 +195151,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
+ "description": "parameters of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195676,8 +195163,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_SCALE",
+ "description": "scaling factors of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195688,20 +195175,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195712,17 +195187,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 113,
+ "m_parent_index": 45,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
+ "description": "LDA exchange hole model in truncated coulomb potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195733,8 +195208,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195745,20 +195220,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 46,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC",
+ "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_FUNCTIONAL",
+ "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195767,10 +195251,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
+ "description": "parameters of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195779,10 +195263,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_SCALE",
+ "description": "scaling factors of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195791,41 +195275,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LIBXC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/112",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 114,
+ "m_parent_index": 47,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_RS_GRID",
- "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
+ "description": "Uses the LYP correlation functional in an adiabatic fashion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_DISTRIBUTION_LAYOUT",
- "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_ADIABATIC_LAMBDA",
+ "description": "Defines the parameter of the adiabatic curve.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195836,20 +195310,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_ADIABATIC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 48,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP",
+ "description": "Uses the LYP functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_HALO_REDUCTION_FACTOR",
- "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195858,22 +195341,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_LOCK_DISTRIBUTION",
- "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LYP_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 49,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_OPTX",
+ "description": "Uses the OPTX functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_MAX_DISTRIBUTED_LEVEL",
- "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_OPTX_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195882,10 +195374,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_MEMORY_FACTOR",
- "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_OPTX_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195896,17 +195388,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 115,
+ "m_parent_index": 50,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID",
- "description": "multigrid information",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C",
+ "description": "Uses the P86C functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_COMMENSURATE",
- "description": "If the grids should be commensurate. If true overrides the progression factor and\nthe cutoffs of the sub grids",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195917,32 +195409,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_CUTOFF",
- "description": "The cutoff of the finest grid level. Default value for SE or DFTB calculation is\n1.0 [Ry].",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 51,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PADE",
+ "description": "Uses the PADE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_MULTIGRID_CUTOFF",
- "description": "List of cutoff values to set up multigrids manually",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PADE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 52,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
+ "description": "PBE exchange hole model in trucanted coulomb potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_MULTIGRID_SET",
- "description": "Activate a manual setting of the multigrids",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195951,10 +195461,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_NGRIDS",
- "description": "The number of multigrids to use",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195963,22 +195473,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_PROGRESSION_FACTOR",
- "description": "Factor used to find the cutoff of the multigrids that where not given explicitly",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 53,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE",
+ "description": "Uses the PBE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_REALSPACE",
- "description": "If both rho and rho_gspace are needed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_PARAMETRIZATION",
+ "description": "switches between the different parametrizations of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195987,10 +195506,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_REL_CUTOFF",
- "description": "Determines the grid at which a Gaussian is mapped, giving the cutoff used for a\ngaussian with alpha=1. A value 50+-10Ry might be required for highly accurate\nresults, Or for simulations with a variable cell. Versions prior to 2.3 used a\ndefault of 30Ry.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -195999,49 +195518,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_SKIP_LOAD_BALANCE_DISTRIBUTED",
- "description": "Skip load balancing on distributed multigrids, which might be memory intensive.If\nnot explicitly specified, runs using more than 1024 MPI tasks will default to\n.TRUE.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/113",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_RS_GRID",
- "sub_section": "/packages/28/section_definitions/114",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PBE_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 116,
+ "m_parent_index": 54,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_PERIODIC_EFIELD",
- "description": "parameters for finite periodic electric field computed using the Berry phase approach. IMPORTANT: Can only be used in combination with OT. Can not be used in combination\nwith RTP or EMD.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92",
+ "description": "Uses the PerdewWang correlation functional.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_PERIODIC_EFIELD_INTENSITY",
- "description": "Intensity of the electric field in a.u",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
+ "description": "Which one of parametrizations should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196052,8 +195565,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_PERIODIC_EFIELD_POLARISATION",
- "description": "Polarisation vector of electric field",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_SCALE",
+ "description": "Scaling of the energy functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196064,17 +195589,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 117,
+ "m_parent_index": 55,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES",
- "description": "Enables the use of multipoles in the treatment of the electrostatics.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81",
+ "description": "Uses the PZ functional.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_EPS_POL",
- "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian\ndipoles components",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
+ "description": "Which one of parametrizations should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196085,8 +195610,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
- "description": "Specify the maximum number of iterations for induced dipoles",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196097,32 +195622,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
- "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 56,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TFW",
+ "description": "Uses the TFW functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_POL_SCF",
- "description": "Specify the method to obtain self consistent induced multipole moments.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 57,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TF",
+ "description": "Uses the TF functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_SECTION_PARAMETERS",
- "description": "Controls the activation of the Multipoles",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TF_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196133,17 +195676,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 118,
+ "m_parent_index": 58,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID",
- "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS",
+ "description": "Uses the TPSS functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_DISTRIBUTION_LAYOUT",
- "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196154,8 +195697,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196166,20 +195709,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_HALO_REDUCTION_FACTOR",
- "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 59,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN",
+ "description": "Uses the VWN functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_LOCK_DISTRIBUTION",
- "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_FUNCTIONAL_TYPE",
+ "description": "Which version of the VWN functional should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196188,10 +195740,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_MAX_DISTRIBUTED_LEVEL",
- "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196200,10 +195752,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_MEMORY_FACTOR",
- "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196214,17 +195766,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 119,
+ "m_parent_index": 60,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD",
- "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA",
+ "description": "Uses the XALPHA (SLATER) functional.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_ALPHA",
- "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small\nsystems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to\nobtain O(N**1.5) scaling for ewald.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196235,8 +195787,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_EPSILON",
- "description": "tolerance of gaussians for fft interpolation (PME only)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196247,20 +195799,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_EWALD_ACCURACY",
- "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of\nthe cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well\nas the construction of the neighbor lists (if the cutoff for non-bonded terms is\nsmaller than the value employed to compute the EWALD real-space term). This\nkeyword has no effect on the reciprocal space term (which can be tuned\nindependently).",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA_XA",
+ "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 61,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA",
+ "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_EWALD_TYPE",
- "description": "The type of ewald you want to perform.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA_FUNCTIONAL",
+ "description": "Which one of the XGGA functionals should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196269,22 +195830,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_GMAX",
- "description": "number of grid points (SPME and EWALD). If a single number is specified,the same\nnumber of points is used for all three directions on the grid.If three numbers are\ngiven, each direction can have a different number of points.The number of points\nneeds to be FFTable (which depends on the library used) and odd for EWALD.The\noptimal number depends e.g. on alpha and the size of the cell. 1 point per\nAngstrom is common.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 62,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE",
+ "description": "Uses the short range PBE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_NS_MAX",
- "description": "number of grid points on small mesh (PME only), should be odd.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
+ "description": "screening parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196293,10 +195863,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_O_SPLINE",
- "description": "order of the beta-Euler spline (SPME only)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
+ "description": "scales the exchange part of the original hole PBE-functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196305,82 +195875,298 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RCUT",
- "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME).\nIf present, overwrites the estimate of EWALD_ACCURACY and may affect the\nconstruction of the neighbor lists for non-bonded terms (in FIST), if the value\nspecified is larger than the cutoff for non-bonded interactions.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES",
- "sub_section": "/packages/28/section_definitions/117",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID",
- "sub_section": "/packages/28/section_definitions/118",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 120,
+ "m_parent_index": 63,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MT",
- "description": "Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious\nartefacts can result if the cell is much smaller).",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL",
+ "description": "The xc functional to use",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MT_ALPHA",
- "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_SECTION_PARAMETERS",
+ "description": "Shortcut for the most common functional combinations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
+ "sub_section": "/packages/30/section_definitions/34",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MT_REL_CUTOFF",
- "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section.\nThe result gives the cutoff at which the 1/r non-periodic FFT3D is\nevaluated.Default is 2.0",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88_LR",
+ "sub_section": "/packages/30/section_definitions/35",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE88",
+ "sub_section": "/packages/30/section_definitions/36",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE97",
+ "sub_section": "/packages/30/section_definitions/37",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
+ "sub_section": "/packages/30/section_definitions/38",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_BEEF",
+ "sub_section": "/packages/30/section_definitions/39",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_CS1",
+ "sub_section": "/packages/30/section_definitions/40",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_GV09",
+ "sub_section": "/packages/30/section_definitions/41",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_HCTH",
+ "sub_section": "/packages/30/section_definitions/42",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA",
+ "sub_section": "/packages/30/section_definitions/43",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC",
+ "sub_section": "/packages/30/section_definitions/44",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
+ "sub_section": "/packages/30/section_definitions/45",
+ "repeats": true
+ },
+ {
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+ "repeats": true
+ },
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+ "repeats": true
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+ "repeats": true
+ },
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+ "repeats": true
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+ "repeats": true
+ },
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+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/30/section_definitions/59",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 26,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA",
+ "sub_section": "/packages/30/section_definitions/60",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XGGA",
+ "sub_section": "/packages/30/section_definitions/61",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE",
+ "sub_section": "/packages/30/section_definitions/62",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 121,
+ "m_parent_index": 64,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE",
- "description": "Controls the checking of the G-space term Spline Interpolation.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_GRID",
+ "description": "The xc parameters used when calculating the xc on the grid",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_GRID_USE_FINER_GRID",
+ "description": "Uses a finer grid only to calculate the xc",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196391,8 +196177,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_GRID_XC_DERIV",
+ "description": "The method used to compute the derivatives",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196403,32 +196189,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_GRID_XC_SMOOTH_RHO",
+ "description": "The density smoothing used for the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196439,17 +196201,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 122,
+ "m_parent_index": 65,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP",
+ "description": "Uses the SAOP potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP_ALPHA",
+ "description": "Value of the alpha parameter (default = 1.19).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196460,8 +196222,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP_BETA",
+ "description": "Value of the beta parameter (default = 0.01).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196472,53 +196234,60 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP_K_RHO",
+ "description": "Value of the K_rho parameter (default = 0.42).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 66,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL",
+ "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no\nconsistent xc energy available. To still get an energy expression, see ENERGY below",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_XC_POTENTIAL_ENERGY",
+ "description": "How to determine the total energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL_SAOP",
+ "sub_section": "/packages/30/section_definitions/65",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 123,
+ "m_parent_index": 67,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR",
- "description": "controls the interpolation for the G-space term",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC",
+ "description": "parameters needed calculate the xc potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_DENSITY_CUTOFF",
+ "description": "The cutoff on the density used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196529,8 +196298,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_DENSITY_SMOOTH_CUTOFF_RANGE",
+ "description": "Parameter for the smoothing procedure inxc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196541,8 +196310,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_FUNCTIONAL_ROUTINE",
+ "description": "Select the code for xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196553,8 +196322,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_GRADIENT_CUTOFF",
+ "description": "The cutoff on the gradient of the density used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196565,8 +196334,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_ATOM_METHOD_XC_TAU_CUTOFF",
+ "description": "The cutoff on tau used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196579,73 +196348,73 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/122",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_ADIABATIC_RESCALING",
+ "sub_section": "/packages/30/section_definitions/3",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 124,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
- "description": "Controls the printing of basic information during the run",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_HF",
+ "sub_section": "/packages/30/section_definitions/11",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_VDW_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/15",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION",
+ "sub_section": "/packages/30/section_definitions/33",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL",
+ "sub_section": "/packages/30/section_definitions/63",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_GRID",
+ "sub_section": "/packages/30/section_definitions/64",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/66",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 68,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_METHOD_ZMP_RESTART",
+ "description": "Section used to specify the restart option in the ZMPprocedure, and the file that must be read.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_METHOD_ZMP_RESTART_FILE_RESTART",
+ "description": "Specifies the filename containing the restart file density",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196656,17 +196425,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 125,
+ "m_parent_index": 69,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE",
- "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
+ "name": "x_cp2k_section_input_ATOM_METHOD_ZMP",
+ "description": "Section used to specify ZMP Potentials.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_ANALYTICAL_GTERM",
- "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
+ "name": "x_cp2k_input_ATOM_METHOD_ZMP_DM",
+ "description": "read external density from density matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196677,8 +196446,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
+ "name": "x_cp2k_input_ATOM_METHOD_ZMP_FILE_DENSITY",
+ "description": "Specifies the filename containing the target density",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196689,8 +196458,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_NGRIDS",
- "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
+ "name": "x_cp2k_input_ATOM_METHOD_ZMP_GRID_TOL",
+ "description": "Tolerance in the equivalence of read-grid in ZMP method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196701,8 +196470,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_RCUT",
- "description": "Real space cutoff for the Ewald sum.",
+ "name": "x_cp2k_input_ATOM_METHOD_ZMP_LAMBDA",
+ "description": "Parameter used for the constraint in ZMP method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196715,62 +196484,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE",
- "sub_section": "/packages/28/section_definitions/121",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/123",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/124",
+ "name": "x_cp2k_section_input_ATOM_METHOD_ZMP_RESTART",
+ "sub_section": "/packages/30/section_definitions/68",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 126,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_WAVELET",
- "description": "Sets up parameters of wavelet based poisson solver.This solver allows for non- periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only\nPERIODIC XZ).It does not require very large unit cells, only that the density goes to\nzero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_WAVELET_SCF_TYPE",
- "description": "Type of scaling function used in the wavelet approach, the total energy depends on\nthis choice,and the convergence with respect to cutoff depends on the selected\nscaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 127,
+ "m_parent_index": 70,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON",
- "description": "Sets up the poisson resolutor.",
+ "name": "x_cp2k_section_input_ATOM_METHOD",
+ "description": "Section of information on method to use.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_PERIODIC",
- "description": "Specify the directions on wich apply PBC. Important notice, this only applies to\nthe electrostatics. See the CELL section to specify the periodicity used for e.g.\nthe pair lists. Typically the settings should be the same.",
+ "name": "x_cp2k_input_ATOM_METHOD_METHOD_TYPE",
+ "description": "Type of electronic structure method to be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196781,8 +196513,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_POISSON_SOLVER",
- "description": "Specify which kind of solver to use to solve the Poisson equation.",
+ "name": "x_cp2k_input_ATOM_METHOD_RELATIVISTIC",
+ "description": "Type of scalar relativistic method to be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196795,49 +196527,41 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD",
- "sub_section": "/packages/28/section_definitions/119",
+ "name": "x_cp2k_section_input_ATOM_METHOD_EXTERNAL_VXC",
+ "sub_section": "/packages/30/section_definitions/2",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MT",
- "sub_section": "/packages/28/section_definitions/120",
+ "name": "x_cp2k_section_input_ATOM_METHOD_XC",
+ "sub_section": "/packages/30/section_definitions/67",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE",
- "sub_section": "/packages/28/section_definitions/125",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_WAVELET",
- "sub_section": "/packages/28/section_definitions/126",
+ "name": "x_cp2k_section_input_ATOM_METHOD_ZMP",
+ "sub_section": "/packages/30/section_definitions/69",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 128,
+ "m_parent_index": 71,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
+ "name": "x_cp2k_section_input_ATOM_OPTIMIZATION",
+ "description": "Section of information on optimization thresholds and algorithms.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_OPTIMIZATION_DAMPING",
+ "description": "Damping parameter for extrapolation method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196848,8 +196572,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_OPTIMIZATION_EPS_DIIS",
+ "description": "Starting DIIS method at convergence to EPS_DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196860,8 +196584,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_OPTIMIZATION_EPS_SCF",
+ "description": "Convergence criterion for SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196872,8 +196596,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_ATOM_OPTIMIZATION_MAX_ITER",
+ "description": "Maximum number of iterations for optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196884,8 +196608,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_OPTIMIZATION_N_DIIS",
+ "description": "Maximum number of DIIS vectors",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196896,41 +196620,38 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 129,
+ "m_parent_index": 72,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT",
- "description": "Use Becke weight population in a restraint/constraint",
+ "name": "x_cp2k_section_input_ATOM_POTENTIAL_GTH_POTENTIAL",
+ "description": "Section used to specify Potentials.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_COEFF",
- "description": "Defines the the coefficient of the atom in the atom list (default is one)",
+ "name": "x_cp2k_input_ATOM_POTENTIAL_GTH_POTENTIAL_DEFAULT_KEYWORD",
+ "description": "CP2K Pseudo Potential Standard Format (GTH, ALL or KG)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 73,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_POTENTIAL",
+ "description": "Section of information on potential.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_ATOM_POTENTIAL_CONFINEMENT",
+ "description": "Definition of confinement potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196939,10 +196660,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_ATOM_POTENTIAL_POTENTIAL_FILE_NAME",
+ "description": "Name of the pseudo potential file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196951,10 +196672,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_ATOM_POTENTIAL_POTENTIAL_NAME",
+ "description": "The name of the pseudopotential for the defined kind.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196963,10 +196684,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
+ "name": "x_cp2k_input_ATOM_POTENTIAL_PSEUDO_TYPE",
+ "description": "Pseudopotential type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -196979,25 +196700,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/128",
+ "name": "x_cp2k_section_input_ATOM_POTENTIAL_GTH_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/72",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 130,
+ "m_parent_index": 74,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
+ "name": "x_cp2k_section_input_ATOM_POWELL",
+ "description": "Section defines basic parameters for Powell optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_ATOM_POWELL_ACCURACY",
+ "description": "Final accuracy requested in optimization (RHOEND)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197008,8 +196729,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_ATOM_POWELL_MAX_FUN",
+ "description": "Maximum number of function evaluations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197020,8 +196741,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_ATOM_POWELL_RCOV_MULTIPLICATION",
+ "description": "Multiply Rcov integration limit for charge conservation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197032,8 +196753,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_ATOM_POWELL_STEP_SIZE",
+ "description": "Initial step size for search algorithm (RHOBEG)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197044,29 +196765,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_ATOM_POWELL_TARGET_POT_SEMICORE",
+ "description": "Target accuracy for semicore state eigenvalues in pseudopotential optimization",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 131,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT",
- "description": "Use DDAPC charges in a restraint (check code for details)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
+ "name": "x_cp2k_input_ATOM_POWELL_TARGET_POT_VALENCE",
+ "description": "Target accuracy for valence state eigenvalues in pseudopotential optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197075,10 +196787,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_COEFF",
- "description": "Defines the the coefficient of the atom in the atom list (default is one)",
+ "name": "x_cp2k_input_ATOM_POWELL_TARGET_POT_VIRTUAL",
+ "description": "Target accuracy for virtual state eigenvalues in pseudopotential optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197087,10 +196799,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_ELECTRON_CONFIGURATION",
+ "description": "Weight for different electronic states in optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197099,10 +196811,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_METHOD",
+ "description": "Weight for different methods in optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197111,10 +196823,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_NODE",
+ "description": "Weight for node mismatch in pseudopotential optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197123,41 +196835,88 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_SEMICORE",
+ "description": "Weight for semi core states in pseudopotential optimization",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_VALENCE",
+ "description": "Weight for valence states in pseudopotential optimization",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_POT_VIRTUAL",
+ "description": "Weight for virtual states in pseudopotential optimization",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_POWELL_WEIGHT_PSIR0",
+ "description": "Weight for the wavefunctions at r=0 (only occupied states)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 75,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_ATOM_PP_BASIS_BASIS",
+ "description": "Section used to specify a general basis set for QM calculations.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/130",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_DEFAULT_KEYWORD",
+ "description": "CP2K Basis Set Standard Format",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 132,
+ "m_parent_index": 76,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER",
- "description": "Information on where to find DFTB parameters",
+ "name": "x_cp2k_section_input_ATOM_PP_BASIS",
+ "description": "Section of basis set information for pseudopotential calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_COORDINATION_CUTOFF",
- "description": "Define cutoff for coordination number calculation",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_SET_FILE_NAME",
+ "description": "Name of the basis set file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197168,8 +196927,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_D3_SCALING",
- "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_SET",
+ "description": "The contracted Gaussian basis set",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197180,8 +196939,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_DISPERSION_PARAMETER_FILE",
- "description": "Specify file that contains the atomic dispersion parameters for the D3 method",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_BASIS_TYPE",
+ "description": "Basis set type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197192,8 +196951,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_DISPERSION_RADIUS",
- "description": "Define radius of dispersion interaction",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_D_EXPONENTS",
+ "description": "Exponents for d functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197204,8 +196963,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_DISPERSION_TYPE",
- "description": "Use dispersion correction of the specified type. Dispersion correction has to be\nswitched on in the DFTB section.",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_D_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for d functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197216,8 +196975,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_HB_SR_PARAM",
- "description": "Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically\ntuned for hydrogen bonds. Specify the exponent used in the exponential.",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_EPS_EIGENVALUE",
+ "description": "Cutoff of overlap matrix eigenvalues included into basis",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197228,8 +196987,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_PARAM_FILE_NAME",
- "description": "Specify file that contains the names of Slater-Koster tables: A plain text file,\neach line has the format \"ATOM1 ATOM2 filename.spl\".",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_F_EXPONENTS",
+ "description": "Exponents for f functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197240,8 +196999,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_PARAM_FILE_PATH",
- "description": "Specify the directory with the DFTB parameter files. Used in combination with the\nfilenames specified in the file given in PARAM_FILE_NAME.",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_F_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for f functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197252,8 +197011,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_SK_FILE",
- "description": "Define parameter file for atom pair",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_GEO_START_VALUE",
+ "description": "Geometrical basis: starting value a in a*C^k",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197264,29 +197023,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_UFF_FORCE_FIELD",
- "description": "Name of file with UFF parameters that will be used for the dispersion correction.\nNeeds to be specified when DISPERSION==.TRUE., otherwise cp2k crashes with a\nSegmentation Fault.",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_GEOMETRICAL_FACTOR",
+ "description": "Geometrical basis: factor C in a*C^k",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 133,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB",
- "description": "Parameters needed to set up the DFTB methods",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_DIAGONAL_DFTB3",
- "description": "Use a diagonal version of the 3rd order energy correction (DFTB3)",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_GRID_POINTS",
+ "description": "Number of radial grid points",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197295,10 +197045,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_DISPERSION",
- "description": "Use dispersion correction",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_NUM_GTO",
+ "description": "Number of Gaussian type functions for s, p, d, ...",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197307,10 +197057,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_DO_EWALD",
- "description": "Use Ewald type method instead of direct sum for Coulomb interaction",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_NUM_SLATER",
+ "description": "Number of Slater type functions for s, p, d, ...",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197319,10 +197069,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_EPS_DISP",
- "description": "Define accuracy of dispersion interaction",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_P_EXPONENTS",
+ "description": "Exponents for p functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197331,10 +197081,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_HB_SR_GAMMA",
- "description": "Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically\ntuned for hydrogen bonds.",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_P_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for p functions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197343,10 +197093,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_ORTHOGONAL_BASIS",
- "description": "Assume orthogonal basis set",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_QUADRATURE",
+ "description": "Algorithm to construct the atomic radial grids",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197355,10 +197105,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_SELF_CONSISTENT",
- "description": "Use self-consistent method",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_S_EXPONENTS",
+ "description": "Exponents for s functions",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_S_QUANTUM_NUMBERS",
+ "description": "Main quantum numbers for s functions",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_PP_BASIS_START_INDEX",
+ "description": "Starting index for Geometrical Basis sets",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197371,25 +197145,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER",
- "sub_section": "/packages/28/section_definitions/132",
+ "name": "x_cp2k_section_input_ATOM_PP_BASIS_BASIS",
+ "sub_section": "/packages/30/section_definitions/75",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 134,
+ "m_parent_index": 77,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DISTRIBUTION",
- "description": "can be used used to tune the parallel distribution of the data",
+ "name": "x_cp2k_section_input_ATOM",
+ "description": "Section handling input for atomic calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_2D_MOLECULAR_DISTRIBUTION",
- "description": "Distribute the atoms so that atoms belonging to a given molecule are on the same\nCPU for the 2D distribution. This might give rise to a worse distribution but\nreduces memory needs of finding the optimal distribution.",
+ "name": "x_cp2k_input_ATOM_ATOMIC_NUMBER",
+ "description": "Specify the atomic number",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197400,8 +197174,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_BASIC_OPTIMIZATION",
- "description": "Creates a distribution based on a few heuristics using only minimal memory and CPU\ntime.",
+ "name": "x_cp2k_input_ATOM_CALCULATE_STATES",
+ "description": "Specifies the number of states calculated per l value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197412,9 +197186,9 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_BASIC_SPATIAL_OPTIMIZATION",
- "description": "Creates a distribution with spatial info, using only minimal memory and CPU time.",
- "type": {
+ "name": "x_cp2k_input_ATOM_CORE",
+ "description": "Specifies the core electrons for a pseudopotential",
+ "type": {
"type_kind": "python",
"type_data": "str"
},
@@ -197424,8 +197198,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_COST_MODEL",
- "description": "The cost model that needs to be minimized",
+ "name": "x_cp2k_input_ATOM_COULOMB_INTEGRALS",
+ "description": "Method to calculate Coulomb integrals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197436,8 +197210,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_SKIP_OPTIMIZATION",
- "description": "Do not optimize the distribution, go for something very simple. Might be useful if\nthe optimization, which scales quadratically in system size, is too expensive.",
+ "name": "x_cp2k_input_ATOM_ELECTRON_CONFIGURATION",
+ "description": "Specifies the electron configuration. Optional the multiplicity (m) and a core\nstate [XX] can be declared",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197448,29 +197222,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_SYMMETRIC",
- "description": "Take the symmetry of the distribution_2d into account.",
+ "name": "x_cp2k_input_ATOM_ELEMENT",
+ "description": "Specify the element to be calculated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 135,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_HARRIS",
- "description": "This section specifies the flags for the calculation of the harris functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_HARRIS_ACTIVATE",
- "description": "Activates the harris functional.",
+ "name": "x_cp2k_input_ATOM_EXCHANGE_INTEGRALS",
+ "description": "Method to calculate Exchange integrals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197479,31 +197244,93 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_HARRIS_HARRIS_ENERGY",
- "description": "Overrides the QS Energy.",
+ "name": "x_cp2k_input_ATOM_MAX_ANGULAR_MOMENTUM",
+ "description": "Specifies the largest angular momentum calculated [0-3]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_ATOM_RUN_TYPE",
+ "description": "Type of run that you want to perform\n[ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_AE_BASIS",
+ "sub_section": "/packages/30/section_definitions/1",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_METHOD",
+ "sub_section": "/packages/30/section_definitions/70",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_OPTIMIZATION",
+ "sub_section": "/packages/30/section_definitions/71",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/73",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_POWELL",
+ "sub_section": "/packages/30/section_definitions/74",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM_PP_BASIS",
+ "sub_section": "/packages/30/section_definitions/76",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 136,
+ "m_parent_index": 78,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT",
- "description": "Use mulliken charges in a restraint (check code for details)",
+ "name": "x_cp2k_section_input_DEBUG_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of the DEBUG specific output",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
+ "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197514,8 +197341,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197526,29 +197353,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 137,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS",
- "description": "specifies constraints for the exponents of the lri auxiliary basis sets in the optimization.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS_FERMI_EXP",
- "description": "Exponent in the fermi-like constraint function.",
+ "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197557,10 +197375,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS_SCALE",
- "description": "Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-\nlike constraint function",
+ "name": "x_cp2k_input_DEBUG_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197571,17 +197389,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 138,
+ "m_parent_index": 79,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS",
- "description": "This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.",
+ "name": "x_cp2k_section_input_DEBUG",
+ "description": "Section to setup parameters for debug runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_ACCURACY",
- "description": "Target accuracy for the objective function (RHOEND)",
+ "name": "x_cp2k_input_DEBUG_DEBUG_FORCES",
+ "description": "Activates the debugging of the atomic forces",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197592,8 +197410,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONDITION_WEIGHT",
- "description": "This keyword allows to give different weight factors to the condition number\n(LOG(cond) is used).",
+ "name": "x_cp2k_input_DEBUG_DEBUG_STRESS_TENSOR",
+ "description": "Activates the debugging of the stress tensor",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197604,8 +197422,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_DEGREES_OF_FREEDOM",
- "description": "Specifies the degrees of freedom in the basis optimization.",
+ "name": "x_cp2k_input_DEBUG_DX",
+ "description": "Increment for the calculation of the numerical derivatives",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197616,8 +197434,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_GEOMETRIC_SEQUENCE",
- "description": "Exponents are assumed to be a geometric squence. Only the minimal and maximal\nexponents of one set are optimized and the other exponents are obtained by\ngeometric progression.",
+ "name": "x_cp2k_input_DEBUG_EPS_NO_ERROR_CHECK",
+ "description": "The mismatch between the numerical and the analytical value is not checked for\nanalytical values smaller than this threshold value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197628,8 +197446,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_MAX_FUN",
- "description": "Maximum number of function evaluations",
+ "name": "x_cp2k_input_DEBUG_STOP_ON_MISMATCH",
+ "description": "Stop the debug run when a mismatch between the numerical and the analytical value\nis detected",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_DEBUG_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/78",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 80,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_EXT_RESTART",
+ "description": "Section for external restart, specifies an external input file where to take positions,...",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_EXT_RESTART_BINARY_RESTART_FILE_NAME",
+ "description": "Specifies the name of an additional restart file from which selected input\nsections are read in binary format (see SPLIT_RESTART_FILE).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197638,10 +197487,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_STEP_SIZE",
- "description": "Initial step size for search algorithm (RHOBEG)",
+ "name": "x_cp2k_input_EXT_RESTART_CUSTOM_PATH",
+ "description": "Restarts the given path from the EXTERNAL file. Allows a major flexibility for\nrestarts.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197650,41 +197499,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_USE_CONDITION_NUMBER",
- "description": "Determines whether condition number should be part of optimization or not",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_AVERAGES",
+ "description": "Restarts information for AVERAGES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS",
- "sub_section": "/packages/28/section_definitions/137",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 139,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT",
- "description": "Use S2 in a re/constraint (OT only)",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_BAND",
+ "description": "Restarts positions and velocities of the Band.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_BAROSTAT_THERMOSTAT",
+ "description": "Restarts the barostat thermostat from the external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197693,10 +197535,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_BAROSTAT",
+ "description": "Restarts the barostat from the external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197705,31 +197547,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_BSSE",
+ "description": "Restarts information for BSSE calculations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 140,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SCPTB",
- "description": "Parameters needed to set up the SCPTB methods",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_COORDINATION_CUTOFF",
- "description": "Define cutoff for coordination number calculation",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_CELL",
+ "description": "Restarts the cell (and cell_ref) from the EXTERNAL file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197738,10 +197571,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_D3_SCALING",
- "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_CONSTRAINT",
+ "description": "Restarts constraint section. It's necessary when doing restraint calculation to\nhave a perfect energy conservation. For constraints only it's use is optional.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197750,10 +197583,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DISPERSION_PARAMETER_FILE",
- "description": "Specify file that contains the atomic dispersion parameters",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_CORE_POS",
+ "description": "Takes the positions of the cores from the external file (only if shell-model)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197762,10 +197595,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DISPERSION_RADIUS",
- "description": "Define radius of dispersion interaction",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_CORE_VELOCITY",
+ "description": "Takes the velocities of the shells from the external file (only if shell-model)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197774,10 +197607,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DISPERSION",
- "description": "Use dispersion correction",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_COUNTERS",
+ "description": "Restarts the counters in MD schemes",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197786,10 +197619,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DO_EWALD",
- "description": "Use Ewald type method instead of direct sum for Coulomb interaction",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_DEFAULT",
+ "description": "This keyword controls the default value for all possible restartable keywords,\nunless explicitly defined. For example setting this keyword to .FALSE. does not\nrestart any quantity. If, at the same time, one keyword is set to .TRUE. only\nthat quantity will be restarted.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197798,10 +197631,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DO_SCC",
- "description": "Use self consistent charge method. Can be used together with DO_SCP to get TB\nmethod",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_DIMER",
+ "description": "Restarts information for DIMER geometry optimizations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197810,10 +197643,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DO_SCP",
- "description": "Use SCP method. Can be used to switch off SCP to get a SCC-DFTB method",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_FILE_NAME",
+ "description": "Specifies the name of restart file (or any other input file) to be read. Only\nfields relevant to a restart will be used (unless switched off with the keywords\nin this section)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197822,10 +197655,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_PAIR_CUTOFF",
- "description": "Define cutoff for pair potential calculation",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_DENSITIES",
+ "description": "Restarts helium density distributions from PINT%HELIUM%RHO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197834,10 +197667,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_PARAMETER_FILE_NAME",
- "description": "Specify file that contains the atomic parameters",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_FORCE",
+ "description": "Restart helium forces exerted on the solute from PINT%HELIUM%FORCE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197846,31 +197679,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_STO_NG",
- "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_PERMUTATION",
+ "description": "Restart helium permutation state from PINT%HELIUM%PERM.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 141,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_COULOMB",
- "description": "Setup parameters for the evaluation of the COULOMB term in SE calculations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COULOMB_CUTOFF",
- "description": "Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. For non-\nperiodic calculation the default value is exactly the full cell dimension, in\norder to evaluate all pair interactions. Instead, for periodic calculations the\ndefault numerical value is used.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_POS",
+ "description": "Restart helium positions from PINT%HELIUM%COORD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197879,10 +197703,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COULOMB_RC_RANGE",
- "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2.0*RC_TAPER-20.0*RC_RANGE.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_RNG",
+ "description": "Restarts helium random number generators from PINT%HELIUM%RNG_STATE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197891,31 +197715,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COULOMB_RC_TAPER",
- "description": "Atomic Cutoff Radius Cutoff for Tapering Coulomb integrals. If not specified it\nassumes the same value specified for the CUTOFF.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_METADYNAMICS",
+ "description": "Restarts hills from a previous metadynamics run from the EXTERNAL file",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 142,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE",
- "description": "Setup parameters for the evaluation of the EXCHANGE and core Hamiltonian terms in SE calculations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE_CUTOFF",
- "description": "Atomic Cutoff Radius Cutoff for the evaluation of the Exchange integrals. For non-\nperiodic calculation the default value is exactly the full cell dimension, in\norder to evaluate all pair interactions. Instead, for periodic calculations the\ndefault is the minimum value between 1/4 of the cell dimension and the value\nspecified in input (either explicitly defined or the default numerical value).",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_OPTIMIZE_INPUT_VARIABLES",
+ "description": "Restart with the optimize input variables",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197924,10 +197739,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE_RC_RANGE",
- "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2.0*RC_TAPER-20.0*RC_RANGE.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_GLE",
+ "description": "Restart GLE thermostat for beads from PINT%GLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197936,52 +197751,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE_RC_TAPER",
- "description": "Atomic Cutoff Radius Cutoff for Tapering Exchange integrals. If not specified it\nassumes the same value specified for the CUTOFF.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_NOSE",
+ "description": "Restart Nose thermostat for beads from PINT%NOSE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 143,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_GA",
- "description": "Sets up memory parameters for the storage of the integrals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_GA_NCELLS",
- "description": "Defines the number of linked cells for the neighbor list. Default value is number\nof processors",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_POS",
+ "description": "Restart bead positions from PINT%BEADS%COORD.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 144,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION",
- "description": "Setup parameters for the evaluation of the long-range correction term in SE calculations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION_CUTOFF",
- "description": "Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction\nintegrals.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_VEL",
+ "description": "Restart bead velocities from PINT%BEADS%VELOCITY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -197990,10 +197787,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION_RC_RANGE",
- "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2.0*RC_TAPER-20.0*RC_RANGE.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_POS",
+ "description": "Takes the positions from the external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198002,31 +197799,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION_RC_TAPER",
- "description": "Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. If\nnot specified it assumes the same value specified for the CUTOFF.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_QMMM",
+ "description": "Restarts the following specific QMMM info: translation vectors.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 145,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_MEMORY",
- "description": "Sets up memory parameters for the storage of the integrals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_MEMORY_COMPRESS",
- "description": "Enables the compression of the integrals in memory.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_RANDOMG",
+ "description": "Restarts the random number generator from the external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198035,10 +197823,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_MEMORY_EPS_STORAGE",
- "description": "Storage threshold for compression is EPS_STORAGE",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_RTP",
+ "description": "Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198047,31 +197835,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] used to store precomputed (possibly\ncompressed) two-electron two-center integrals",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_SHELL_POS",
+ "description": "Takes the positions of the shells from the external file (only if shell-model)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 146,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS",
- "description": "This section specifies the input parameters for the construction of neighbor lists.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS_GEO_CHECK",
- "description": "This keyword enables the check that two atoms are never below the minimum value\nused to construct the splines during the construction of the neighbouring list.\nDisabling this keyword avoids CP2K to abort in case two atoms are below the\nminimum value of the radius used to generate the splines.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_SHELL_THERMOSTAT",
+ "description": "Restarts the shell thermostat from the external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198080,10 +197859,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS_NEIGHBOR_LISTS_FROM_SCRATCH",
- "description": "This keyword enables the building of the neighbouring list from scratch.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_SHELL_VELOCITY",
+ "description": "Takes the velocities of the shells from the external file (only if shell-model)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198092,31 +197871,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS_VERLET_SKIN",
- "description": "Defines the Verlet Skin for the generation of the neighbor lists",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_THERMOSTAT",
+ "description": "Restarts the nose thermostats of the particles from the EXTERNAL file",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 147,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_SCREENING",
- "description": "Setup parameters for the tapering of the Coulomb/Exchange Screening in KDSO-D integral scheme,",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCREENING_RC_RANGE",
- "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2*RC_TAPER-20*RC_RANGE.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_VEL",
+ "description": "Takes the velocities from the external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198125,10 +197895,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCREENING_RC_TAPER",
- "description": "Atomic Cutoff Radius Cutoff for Tapering the screening term.",
+ "name": "x_cp2k_input_EXT_RESTART_RESTART_WALKERS",
+ "description": "Restarts walkers informations from a previous metadynamics run from the EXTERNAL\nfile",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198139,17 +197909,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 148,
+ "m_parent_index": 81,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE",
- "description": "Parameters needed to set up the Semi-empirical methods",
+ "name": "x_cp2k_section_input_FARMING_JOB",
+ "description": "description of the jobs to be executed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_ANALYTICAL_GRADIENTS",
- "description": "Nuclear Gradients are computed analytically or numerically",
+ "name": "x_cp2k_input_FARMING_JOB_DEPENDENCIES",
+ "description": "specifies a list of JOB_IDs on which the current job depends. The current job will\nnot be executed before all the dependencies have finished. The keyword requires a\nMASTER_SLAVE farming run. Beyond the default case, some special cases might arise:\n1) circular dependencies will lead to a deadlock. 2) This keyword is not\ncompatible with CYCLE. 3) MAX_JOBS_PER_GROUP is ignored (though only a total of\nMAX_JOBS_PER_GROUP*NGROUPS jobs will be executed) 4) dependencies on jobs that\nwill not be executed (due to RESTART or MAX_JOBS_PER_GROUP) are ignored.\nAdditionally, note that, on some file systems, output (restart) files might not\nbe immediately available on all compute nodes,potentially resulting in unexpected\nfailures.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198160,8 +197930,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COORDINATION_CUTOFF",
- "description": "Define cutoff for coordination number calculation",
+ "name": "x_cp2k_input_FARMING_JOB_DIRECTORY",
+ "description": "the directory in which the job should be executed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198172,8 +197942,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_D3_SCALING",
- "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
+ "name": "x_cp2k_input_FARMING_JOB_INPUT_FILE_NAME",
+ "description": "the filename of the input file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198184,8 +197954,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DELTA",
- "description": "Step size in finite difference force calculation",
+ "name": "x_cp2k_input_FARMING_JOB_JOB_ID",
+ "description": "An ID used to indentify a job in DEPENDENCIES. JOB_IDs do not need to be unique,\ndependencies will be on all jobs with a given ID. If no JOB_ID is given, the index\nof the &JOB section in the input file will be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198196,20 +197966,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DISPERSION_PARAMETER_FILE",
- "description": "Specify file that contains the atomic dispersion parameters",
+ "name": "x_cp2k_input_FARMING_JOB_OUTPUT_FILE_NAME",
+ "description": "the filename of the output file, if not specified will use the project name in the\n&GLOBAL section.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 82,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FARMING_PROGRAM_RUN_INFO",
+ "description": "controls the printing of FARMING specific output",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DISPERSION_RADIUS",
- "description": "Define radius of dispersion interaction",
+ "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198218,10 +197997,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DISPERSION",
- "description": "Use dispersion correction",
+ "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198230,10 +198009,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_FORCE_KDSO_D_EXCHANGE",
- "description": "This keywords forces the usage of the KDSO-D integral screening for the Exchange\nintegrals (default is to apply the screening only to the Coulomb integrals.",
+ "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198242,10 +198021,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_INTEGRAL_SCREENING",
- "description": "Specifies the functional form for the",
+ "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198254,22 +198033,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_ORTHOGONAL_BASIS",
- "description": "Assume orthogonal basis set. This flag is overwritten by methods with fixed\northogonal/non-orthogonal basis set.",
+ "name": "x_cp2k_input_FARMING_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 83,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FARMING_RESTART",
+ "description": "controls the printing of the restart for FARMING.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_PERIODIC",
- "description": "Specifies the type of treatment for the electrostatic long-range part in semi-\nempirical calculations.",
+ "name": "x_cp2k_input_FARMING_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198278,10 +198066,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCP",
- "description": "Perform a SCP-NDDO calculation",
+ "name": "x_cp2k_input_FARMING_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198290,89 +198078,55 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_STO_NG",
- "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
+ "name": "x_cp2k_input_FARMING_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_COULOMB",
- "sub_section": "/packages/28/section_definitions/141",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE",
- "sub_section": "/packages/28/section_definitions/142",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_GA",
- "sub_section": "/packages/28/section_definitions/143",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION",
- "sub_section": "/packages/28/section_definitions/144",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FARMING_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_MEMORY",
- "sub_section": "/packages/28/section_definitions/145",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS",
- "sub_section": "/packages/28/section_definitions/146",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_SCREENING",
- "sub_section": "/packages/28/section_definitions/147",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FARMING_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 149,
+ "m_parent_index": 84,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS",
- "description": "parameters needed to set up the Quickstep framework",
+ "name": "x_cp2k_section_input_FARMING",
+ "description": "Describes a farming job, in which multiple inputs are executed. The RUN_TYPE in the global section has to be set to NONE for FARMING.\n\nThe different groups are executed in parallel. The jobs inside the same groups in\nseries.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_ALMO_SCF",
- "description": "Perform ALMO SCF",
+ "name": "x_cp2k_input_FARMING_CYCLE",
+ "description": "If farming should process all jobs in a cyclic way, stopping only if\nMAX_JOBS_PER_GROUP is exceeded.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198383,8 +198137,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_ALPHA0_HARD",
- "description": "GAPW: Exponent for hard compensation charge",
+ "name": "x_cp2k_input_FARMING_DO_RESTART",
+ "description": "Restart a farming job (and should pick up where the previous left off)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198395,8 +198149,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BCSR_CODE",
- "description": "Selects BCSR pathway.",
+ "name": "x_cp2k_input_FARMING_GROUP_PARTITION",
+ "description": "gives the exact number of processors for each group.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198407,8 +198161,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_CHECK_BCSR_CODE",
- "description": "Check the BCSR code on actual data, once per QS run.",
+ "name": "x_cp2k_input_FARMING_GROUP_SIZE",
+ "description": "Gives the preferred size of a working group, groups will always be equal or larger\nthan this size.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198419,8 +198173,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_CORE_PPL",
- "description": "Specifies the method used to calculate the local pseudopotential contribution.",
+ "name": "x_cp2k_input_FARMING_MASTER_SLAVE",
+ "description": "If a master-slave setup should be employed, in which one process is used to\ndistribute the tasks. This is most useful to load-balance if not all jobs have the\nsame length, and a lot of CPUs/groups are availabe.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198431,8 +198185,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DEBUG_LRI_INTEGRALS",
- "description": "Debug the integrals needed for LRIGPW.",
+ "name": "x_cp2k_input_FARMING_MAX_JOBS_PER_GROUP",
+ "description": "maximum number of jobs executed per group",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198443,8 +198197,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_CORE_CHARGE",
- "description": "Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value",
+ "name": "x_cp2k_input_FARMING_NGROUPS",
+ "description": "Gives the preferred number of working groups.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198455,8 +198209,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_CPC",
- "description": "Sets precision of the GAPW projection. Overrides EPS_DEFAULT value",
+ "name": "x_cp2k_input_FARMING_RESTART_FILE_NAME",
+ "description": "Name of the restart file to use for restarting a FARMING run. If not specified the\nname is determined from PROJECT name.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198467,20 +198221,55 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_DEFAULT",
- "description": "Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT",
+ "name": "x_cp2k_input_FARMING_WAIT_TIME",
+ "description": "Time to wait [s] for a new task if no task is currently available, make this zero\nif no clock is available",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FARMING_JOB",
+ "sub_section": "/packages/30/section_definitions/81",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FARMING_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/82",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FARMING_RESTART",
+ "sub_section": "/packages/30/section_definitions/83",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 85,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_CONFIGURATION",
+ "description": "Specify additional parameters for the combinatorial configurations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_FILTER_MATRIX",
- "description": "Sets the threshold for filtering matrix elements.",
+ "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_CHARGE",
+ "description": "The total charge for each fragment.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198489,10 +198278,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_GVG_RSPACE",
- "description": "Sets precision of the realspace KS matrix element integration. Overrides\nSQRT(EPS_DEFAULT) value",
+ "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_GLB_CONF",
+ "description": "Specifies the global configuration using 1 or 0.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198501,10 +198290,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_KG_ORB",
- "description": "Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides\nSQRT(EPS_DEFAULT) value",
+ "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_MULTIPLICITY",
+ "description": "Specify for each fragment the multiplicity. Two times the total spin plus one.\nSpecify 3 for a triplet, 4 for a quartet,and so on. Default is 1 (singlet) for an\neven number and 2 (doublet) for an odd number of electrons.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198513,46 +198302,106 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_PGF_ORB",
- "description": "Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value",
+ "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_SUB_CONF",
+ "description": "Specifies the subconfiguration using 1 or 0 belonging to the global configuration.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 86,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT_ENERGIES",
+ "description": "This section contains the energies of the fragments already computed. It is useful as a summary and specifically for restarting BSSE runs.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_PPL",
- "description": "Adjusts the precision for the local part of the pseudo potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_BSSE_FRAGMENT_ENERGIES_DEFAULT_KEYWORD",
+ "description": "The energy computed for each fragment",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 87,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT",
+ "description": "Specify the atom number belonging to this fragment.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_PPNL",
- "description": "Sets precision of the non-local part of the pseudo potential. Overrides\nsqrt(EPS_DEFAULT) value",
+ "name": "x_cp2k_input_FORCE_EVAL_BSSE_FRAGMENT_LIST",
+ "description": "Specifies a list of atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 88,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE",
+ "description": "This section is used to set up the BSSE calculation. It also requires that for each atomic kind X a kind X_ghost is present, with the GHOST keyword specified, in addition\nto the other required fields.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_CONFIGURATION",
+ "sub_section": "/packages/30/section_definitions/85",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT_ENERGIES",
+ "sub_section": "/packages/30/section_definitions/86",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE_FRAGMENT",
+ "sub_section": "/packages/30/section_definitions/87",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 89,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS",
+ "description": "Controls the iterative DIIS-accelerated optimization of block-diagonal ALMOs.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_RHO_GSPACE",
- "description": "Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT\nvalue..Overrides EPS_RHO value",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS_EPS_ERROR",
+ "description": "Target value of the MAX norm of the error",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198561,10 +198410,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_RHO_RSPACE",
- "description": "Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT\nvalue..Overrides EPS_RHO value",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS_MAX_ITER",
+ "description": "Maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198573,22 +198422,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_RHO",
- "description": "Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS_N_DIIS",
+ "description": "Number of error vectors to be used in the DIIS optimization procedure",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 90,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG",
+ "description": "Controls the PCG optimization of block-diagonal ALMOs.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSFIT",
- "description": "GAPW: precision to give the extention of a hard gaussian",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_CONJUGATOR",
+ "description": "Various methods to compute step directions in the PCG optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198597,10 +198455,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSISO",
- "description": "GAPW: precision to determine an isolated projector",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_EPS_ERROR",
+ "description": "Target value of the MAX norm of the error",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198609,10 +198467,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSRHO0",
- "description": "GAPW : precision to determine the range of V(rho0-rho0soft)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_LIN_SEARCH_EPS_ERROR",
+ "description": "Target value of the gradient norm during the linear search",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198621,10 +198479,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSSVD",
- "description": "GAPW: tolerance used in the singular value decomposition of the projector matrix",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_LIN_SEARCH_STEP_SIZE_GUESS",
+ "description": "The size of the first step in the linear search",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198633,10 +198491,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EXTRAPOLATION_ORDER",
- "description": "Order for the PS or ASPC extrapolation (typically 2-4). Higher order might bring\nmore accuracy, but comes, for large systems, also at some cost. In some cases, a\nhigh order extrapolation is not stable, and the order needs to be reduced.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_MAX_ITER_OUTER_LOOP",
+ "description": "Maximum number of iterations in the outer loop. Use the outer loop to update the\npreconditioner and reset the conjugator. This can speed up convergence\nsignificantly.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198645,10 +198503,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EXTRAPOLATION",
- "description": "Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are\nrecommended, see also EXTRAPOLATION_ORDER.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_MAX_ITER",
+ "description": "Maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198657,22 +198515,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_FORCE_PAW",
- "description": "Use the GAPW scheme also for atoms with soft basis sets, i.e. the local densities\nare computed even if hard and soft should be equal. If this keyword is not set to\ntrue, those atoms with soft basis sets are treated by a GPW scheme, i.e. the\ncorresponding density contribution goes on the global grid and is expanded in PW.\nThis option nullifies the effect of the GPW_TYPE in the atomic KIND",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG_PRECONDITIONER",
+ "description": "Select a preconditioner for the conjugate gradient optimization",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 91,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG",
+ "description": "Controls the PCG optimization of extended ALMOs.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_KG_METHOD",
- "description": "Use a Kim-Gordon-like scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_CONJUGATOR",
+ "description": "Various methods to compute step directions in the PCG optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198681,10 +198548,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LADDN0",
- "description": "GAPW : integer added to the max L of the basis set, used to determine the maximum\nvalue of L for the compensation charge density.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_EPS_ERROR",
+ "description": "Target value of the MAX norm of the error",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198693,10 +198560,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LMAXN0",
- "description": "GAPW : max L number for the expansion compensation densities in spherical\ngaussians",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_LIN_SEARCH_EPS_ERROR",
+ "description": "Target value of the gradient norm during the linear search",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198705,10 +198572,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LMAXN1",
- "description": "GAPW : max L number for expansion of the atomic densities in spherical gaussians",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_LIN_SEARCH_STEP_SIZE_GUESS",
+ "description": "The size of the first step in the linear search",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198717,10 +198584,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LS_SCF",
- "description": "Perform a linear scaling SCF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_MAX_ITER_OUTER_LOOP",
+ "description": "Maximum number of iterations in the outer loop. Use the outer loop to update the\npreconditioner and reset the conjugator. This can speed up convergence\nsignificantly.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198729,10 +198596,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MAP_CONSISTENT",
- "description": "Compute the exact derivative (Hks) of the energy with respect to the density\nmatrix. This is slightly more expensive than using an approximate computation, but\nconsistent mapping can improve the stability of the SCF procedure, especially for\na tight EPS_SCF and a less tight EPS_DEFAULT.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_MAX_ITER",
+ "description": "Maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198741,22 +198608,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MAX_RAD_LOCAL",
- "description": "GAPW : maximum radius of gaussian functions included in the generation of\nprojectors",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG_PRECONDITIONER",
+ "description": "Select a preconditioner for the conjugate gradient optimization",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 92,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF",
+ "description": "Settings for a class of efficient linear scaling methods based on absolutely localized orbitals (ALMOs). ALMO methods are currently restricted to closed-shell molecular\nsystems.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_METHOD",
- "description": "Specifies the electronic structure method that should be employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_ALGORITHM",
+ "description": "Specifies the algorithm to update block-diagonal ALMOs during the SCF procedure.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198765,10 +198641,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_PW_GRID_BLOCKED",
- "description": "Can be used to set the distribution in g-space for the pw grids and their FFT.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_SCF_GUESS",
+ "description": "The method to generate initial ALMOs.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198777,10 +198653,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_PW_GRID_LAYOUT",
- "description": "Force a particular real-space layout for the plane waves grids. Numbers \u2264 0 mean\nthat this dimension is free, incorrect layouts will be ignored. The default\n(/-1,-1/) causes CP2K to select a good value, i.e. plane distributed for large\ngrids, more general distribution for small grids.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_DELOCALIZE_METHOD",
+ "description": "Methods to reintroduce electron delocalization, which is excluded with the block-\ndiagonal ALMO reference. Electron delocalization can be computed using either\nfully delocalized MOs or spatially restricted ALMOs (called extended ALMOs or\nXALMOs). All methods below use a PCG optimizer controlled by XALMO_OPTIMIZER_PCG.\nThe only exception is the non-iterative XALMO_1DIAG.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198789,10 +198665,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_PW_GRID",
- "description": "What kind of PW_GRID should be employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_EPS_FILTER",
+ "description": "Threshold for the matrix sparsity filter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198801,34 +198677,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_QUADRATURE",
- "description": "GAPW: algorithm to construct the atomic radial grids",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCP",
- "description": "Introduce additional self-consistent polarization through additional response\nbasis functions (read in through AUX_BASIS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_TRANSPORT",
- "description": "Perform transport calculations (coupling CP2K and OMEN)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_R_CUTOFF_FACTOR",
+ "description": "Controls the localization radius of XALMOs: R_cutoff =\nXALMO_R_CUTOFF_FACTOR*(radius(at1)+radius(at2))",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198841,97 +198693,41 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/129",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_DIIS",
+ "sub_section": "/packages/30/section_definitions/89",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/131",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_ALMO_OPTIMIZER_PCG",
+ "sub_section": "/packages/30/section_definitions/90",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB",
- "sub_section": "/packages/28/section_definitions/133",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DISTRIBUTION",
- "sub_section": "/packages/28/section_definitions/134",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_HARRIS",
- "sub_section": "/packages/28/section_definitions/135",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/136",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS",
- "sub_section": "/packages/28/section_definitions/138",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/139",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SCPTB",
- "sub_section": "/packages/28/section_definitions/140",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE",
- "sub_section": "/packages/28/section_definitions/148",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF_XALMO_OPTIMIZER_PCG",
+ "sub_section": "/packages/30/section_definitions/91",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 150,
+ "m_parent_index": 93,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION",
- "description": "Parameters needed to set up the real time propagation for the electron dynamics",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD",
+ "description": "Parameters needed for the ADMM method.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_ACCURACY_REFINEMENT",
- "description": "If using density propagation some parts should be calculated with a higher\naccuracy than the rest to reduce numerical noise. This factor determines by how\nmuch the filtering threshold is reduced for these calculations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_ADMM_PURIFICATION_METHOD",
+ "description": "Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198942,8 +198738,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_APPLY_DELTA_PULSE",
- "description": "Applies a delta kick to the initial wfn (only RTP for now - the EMD case is not\nyet implemented).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_BLOCK_LIST",
+ "description": "Specifies a list of atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198954,8 +198750,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_ASPC_ORDER",
- "description": "Speciefies how many steps will be used for extrapolation. One will be always used\nwhich is means X(t+dt)=X(t)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_EPS_FILTER",
+ "description": "Define accuracy of DBCSR operations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198966,8 +198762,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_CALCULATE_IDEMPOTENCY",
- "description": "Calculates the idempotency. Costs some performance. Is for free if McWeeny is used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_EXCH_CORRECTION_FUNC",
+ "description": "Exchange functional which is used for the ADMM correction.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198978,8 +198774,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_DELTA_PULSE_DIRECTION",
- "description": "Direction of the applied electric field. The k vector is given as\n2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with\nthe unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell\n[1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_EXCH_SCALING_MODEL",
+ "description": "Scaling of the exchange correction calculated by the auxiliary density matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -198990,20 +198786,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_DELTA_PULSE_SCALE",
- "description": "Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no longer being\nperiodic with the unit cell. The norm of k is the strength of the applied electric\nfield in atomic units.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD_METHOD",
+ "description": "Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 94,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of basic information during the run",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_DENSITY_PROPAGATION",
- "description": "The density matrix is propagated instead of the molecular orbitals. This allows\nfor a linear scaling simulation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199012,10 +198817,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_EPS_ITER",
- "description": "Convergence criterium for the self consistent propagator loop.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199024,10 +198829,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_EXP_ACCURACY",
- "description": "Accuracy for the taylor and pade approximation. This is only an upper bound bound\nsince the norm used for the guess is an upper bound for the needed one.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_CONDITION_NUMBER",
+ "description": "Prints information regarding the condition numbers of the A matrix (to be\ninverted)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199036,10 +198841,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_HFX_BALANCE_IN_CORE",
- "description": "If HFX is used, this keyword forces a redistribution/recalculation of the\nintegrals, balanced with respect to the in core steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199048,10 +198853,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_INITIAL_WFN",
- "description": "Controls the initial WFN used for propagation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199060,22 +198865,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MAT_EXP",
- "description": "Which method should be used to calculate the exponential in the propagator. For\nEhrenfest MD only the Taylor method works, for real time propagation\ndiagonalization works as well.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 95,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING",
+ "description": "Setup parameters for density fitting (Bloechl charges or density derived atomic point charges (DDAPC) charges)",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MAX_ITER",
- "description": "Maximal number of iterations for the self consistent propagator loop.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_GCUT",
+ "description": "Cutoff for charge fit in G-space.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199084,10 +198898,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MCWEENY_EPS",
- "description": "Threshold after which McWeeny is terminated",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_MIN_RADIUS",
+ "description": "Specifies the smallest radius of the gaussian used in the fit. All other radius\nare obtained with the progression factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199096,10 +198910,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MCWEENY_MAX_ITER",
- "description": "Determines the maximum amount of McWeeny steps used after each converged step in\ndensity propagation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_NUM_GAUSS",
+ "description": "Specifies the numbers of gaussian used to fit the QM density for each atomic site.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199108,10 +198922,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_ORTHONORMAL",
- "description": "Performs rtp in the orthonormal basis, currently only works with density\npropagation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_PFACTOR",
+ "description": "Specifies the progression factor for the gaussian exponent for each atomic site.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199120,22 +198934,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_PERIODIC",
- "description": "Apply a delta-kick that is compatible with periodic boundary conditions for any\nvalue of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of the\ninitial wfn. Note that the pulse is only applied when INITIAL_WFN is set to\nSCF_WFN, and not for restarts (RT_RESTART).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_DENSITY_FITTING_RADII",
+ "description": "Specifies all the radius of the gaussian used in the fit for each atomic site. The\nuse of this keyword disables all other keywords of this section.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/94",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 96,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV",
+ "description": "parameters for a constant envelop",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_PROPAGATOR",
- "description": "Which propagator should be used for the orbitals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV_END_STEP",
+ "description": "Last step the field is applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199144,10 +198977,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_SC_CHECK_START",
- "description": "Speciefies how many iteration steps will be done without a check for self\nconsistency. Can save some time in big calculations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV_START_STEP",
+ "description": "First step the field is applied",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 97,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV",
+ "description": "parameters for a gaussian envelop",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV_SIGMA",
+ "description": "Width of the gaussian",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199156,10 +199010,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_WRITE_RESTART",
- "description": "For density propagation. It writes out the density matrix after each step",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV_T0",
+ "description": "Center of the gaussian envelop (maximum of the gaussian)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199170,17 +199024,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 151,
+ "m_parent_index": 98,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_RELATIVISTIC",
- "description": "parameters needed and setup for relativistic calculations",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV",
+ "description": "Parameters for an trapeziodal envelop",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_DKH_ORDER",
- "description": "The order of the DKH transformation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_END_STEP_IN",
+ "description": "Step when the field reaches the full strength",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199191,8 +199045,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_METHOD",
- "description": "type of relativistic correction used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_END_STEP_OUT",
+ "description": "Step when the field disappears",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199203,8 +199057,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_POTENTIAL",
- "description": "External potential used in DKH transformation, full 1/r or erfc(r)/r",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_START_STEP_IN",
+ "description": "Step when the electric field starts to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199215,8 +199069,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_TRANSFORMATION",
- "description": "Type of DKH transformation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV_START_STEP_OUT",
+ "description": "Step when the field starts to vanish",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 99,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD",
+ "description": "parameters for finite, time dependent, nonperiodic electric fields",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_ENVELOP",
+ "description": "Shape of the efield pulse",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199225,10 +199100,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_Z_CUTOFF",
- "description": "The minimal atomic number considered for atom transformation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_INTENSITY",
+ "description": "Intensity of the electric field in W*cm-2 which corresponds to a maximal amplitude\nin a.u. of sqrt(I/(3.50944*10^16))",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199237,31 +199112,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_ZORA_TYPE",
- "description": "Type of ZORA method to be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_PHASE",
+ "description": "phase offset of the cosine given in multiples of pi",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 152,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI",
- "description": "Define the parameters of the dielectric smoothing function proposed by Andreussi et al.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI_RHO_MAX",
- "description": "Maximum density value used for the smoothing of the dielectric function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_POLARISATION",
+ "description": "Polarisation vector of electric field",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199270,31 +199136,57 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI_RHO_MIN",
- "description": "Minimum density value used for the smoothing of the dielectric function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EFIELD_WAVELENGTH",
+ "description": "Wavelength of efield field",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_CONSTANT_ENV",
+ "sub_section": "/packages/30/section_definitions/96",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_GAUSSIAN_ENV",
+ "sub_section": "/packages/30/section_definitions/97",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD_RAMP_ENV",
+ "sub_section": "/packages/30/section_definitions/98",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 153,
+ "m_parent_index": 100,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI",
- "description": "Define the parameters of the dielectric smoothing function proposed by Fattebert and Gygi",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY",
+ "description": "Section for the use of the ZMP technique on external densities.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI_BETA",
- "description": "Parameter \u03b2 changes the width of the interface solute-solvent",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_FERMI_AMALDI",
+ "description": "Add the Fermi-Amaldi contribution to the Hartree potential.It leads to a more\nstable convergence.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199305,8 +199197,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI_RHO_ZERO",
- "description": "Parameter \u03c1<sub>0</sub> defines the critical density in the middle of the\ninterface solute-solvent",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_FILE_DENSITY",
+ "description": "Specifies the filename containing the target density in *.cube format.In the MGRID\nsection it must be imposed NGRID 1, as it works with onlyone grid. The number of\npoints in each direction, and the spacing mustbe previously defined choosing the\nplane waves cut-off in section MGRIDkeyword CUTOFF, and the cube dimention in\nsection SUBSYS / CELL / keyword ABC",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_LAMBDA",
+ "description": "Lagrange multiplier defined in the constraint ZMP method. When starting, usesmall\nvalues when starting from scratch (around 5,10). Then gradually increasethe values\ndepending, restarting from the previous calculation with the smallervalue. To\nchoose the progressive values of LAMBDA look at the convergence of the\neigenvalues.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY_ZMP_CONSTRAINT",
+ "description": "Specify which kind of constraint to solve the ZMP equation. The COULOMB\ndefaultoption is more stable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199317,17 +199233,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 154,
+ "m_parent_index": 101,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS",
- "description": "Define the parameters for self-consistent continuum solvation (SCCS) model",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL",
+ "description": "Section controlling the presence of an electrostatic external potential dependent on the atomic positions (X,Y,Z)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_ALPHA",
- "description": "Solvent specific tunable parameter for the calculation of the repulsion term\n<i>G<sup>rep</sup> = \u03b1 S</i> where <i>S</i> is the (quantum) surface of the cavity",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199338,8 +199254,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_BETA",
- "description": "Solvent specific tunable parameter for the calculation of the dispersion term\n<i>G<sup>dis</sup> = \u03b2 V</i> where <i>V</i> is the (quantum) volume of the cavity",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199350,8 +199266,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_DELTA_RHO",
- "description": "Numerical increment for the calculation of the (quantum) surface of the solute\ncavity",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_FUNCTION",
+ "description": "Specifies the functional form in mathematical notation. Variables must be the\natomic coordinates (X,Y,Z) of the grid.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199362,8 +199278,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_DERIVATIVE_METHOD",
- "description": "Method for the calculation of the numerical derivatives on the real-space grids",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199374,8 +199290,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_DIELECTRIC_CONSTANT",
- "description": "Dielectric constant of the solvent",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_READ_FROM_CUBE",
+ "description": "Switch for reading the external potential from file pot.cube. The values of the\npotential must be on the grid points of the realspace grid.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199386,8 +199302,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_EPS_SCCS",
- "description": "Tolerance for the convergence of the polarisation density, i.e. requested accuracy\nfor the SCCS iteration cycle",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_SCALING_FACTOR",
+ "description": "A factor for scaling the the external potential that is read from file.The value\nof the potential at each grid point is multiplied by this factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199398,8 +199314,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_EPS_SCF",
- "description": "The SCCS iteration cycle is activated only if the SCF iteration cycle is converged\nto this threshold value",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_STATIC",
+ "description": "Specifies the external potential as STATIC or time dependent. At the moment only\nstatic potentials are implemented.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199410,8 +199326,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_GAMMA",
- "description": "Surface tension of the solvent used for the calculation of the cavitation term\n<i>G<sup>cav</sup> = \u03b3 S</i> where <i>S</i> is the (quantum) surface of the cavity",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199422,32 +199338,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_MAX_ITER",
- "description": "Maximum number of SCCS iteration steps performed to converge within the given\ntolerance",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 102,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_VXC",
+ "description": "SCF convergence with external v_xc calculated through previous ZMPcalculation",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_METHOD",
- "description": "Method used for the smoothing of the dielectric function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXTERNAL_VXC_FILE_VXC",
+ "description": "The *.cube filename containing the v_xc potential. This works onlywith NGRID 1\nimposed in the MGRID section. The number of points in eachdirection, and the\nspacing must equal to those previously used in the ZMPcalculation and defined\nthrough the plane wave cut-off and the cube dimensionrespectively set in section\nMGRID / keyword CUTOFF, and in section SUBSYS /CELL / keyword ABC",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 103,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KG_METHOD",
+ "description": "Specifies the parameters for a Kim-Gordon-like partitioning into molecular subunits",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_MIXING",
- "description": "Mixing parameter (Hartree damping) employed during the iteration procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KG_METHOD_COLORING_METHOD",
+ "description": "Which algorithm to use for coloring.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199456,49 +199390,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_SECTION_PARAMETERS",
- "description": "Controls the activation of the SCCS section",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KG_METHOD_TNADD_METHOD",
+ "description": "Algorithm to use for the calculation of the nonadditive kinetic energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI",
- "sub_section": "/packages/28/section_definitions/152",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI",
- "sub_section": "/packages/28/section_definitions/153",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 155,
+ "m_parent_index": 104,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON",
- "description": "Settings for DAVIDSON",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KPOINTS",
+ "description": "Sets up the kpoints.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_CONV_MOS_PERCENT",
- "description": "Minimal percent of MOS that have to converge within the Davidson loop before the\nSCF iteration is completed and a new Hamiltonian is computed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_EPS_GEO",
+ "description": "Accuracy in symmetry determination.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199509,8 +199425,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_ENERGY_GAP",
- "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (0.001 doing normally fine). For the\nother preconditioners, making this value larger (0.2) will tame the preconditioner\nin case of poor initial guesses.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_FULL_GRID",
+ "description": "Use full non-reduced kpoint grid.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199521,8 +199437,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_FIRST_PREC",
- "description": "First SCF iteration at which a Preconditioner is employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_KPOINT",
+ "description": "Specify kpoint coordinates and weight.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199533,8 +199449,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_NEW_PREC_EACH",
- "description": "Number of SCF iterations after which a new Preconditioner is computed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_PARALLEL_GROUP_SIZE",
+ "description": "Number of processors to be used for a single kpoint. Value=-1 (minimum number of\nprocesses). Value=0 (maximum number of processes). Value=n (exactly n processes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199545,8 +199461,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_PRECOND_SOLVER",
- "description": "How the preconditioner is applied to the residual.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_SCHEME",
+ "description": "Kpoint scheme to be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199557,8 +199473,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_SYMMETRY",
+ "description": "Use symmetry to reduce the number of kpoints.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199569,8 +199485,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_SPARSE_MOS",
- "description": "Use MOS as sparse matrix and avoid as much as possible multiplications with full\nmatrices",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_VERBOSE",
+ "description": "Verbose output information.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_KPOINTS_WAVEFUNCTIONS",
+ "description": "Use real/complex wavefunctions if possible.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199581,17 +199509,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 156,
+ "m_parent_index": 105,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
- "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOCALIZE",
+ "description": "Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_ALPHA",
- "description": "Fraction of new density to be included",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_CRAZY_SCALE",
+ "description": "scale angles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199602,8 +199530,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BETA",
- "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_CRAZY_USE_DIAG",
+ "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199614,8 +199542,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_W0",
- "description": "w0 parameter used in Broyden mixing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_ENERGY_RANGE",
+ "description": "Select the orbitals to be localized within the given energy range.This type of\nselection cannot be added on top of the selection through a LIST. It reads to\nreals that are lower and higher boundaries of the energy range.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199626,8 +199554,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WMAX",
- "description": "Settings for BROY_WMAX",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_EPS_LOCALIZATION",
+ "description": "Tolerance used in the convergence criterium of the localization methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199638,8 +199566,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WREF",
- "description": "Settings for BROY_WREF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_EPS_OCCUPATION",
+ "description": "Tolerance in the occupation number to select only fully occupied orbitals for the\nrotation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199650,8 +199578,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_GVEC_EXP",
- "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_JACOBI_FALLBACK",
+ "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations\nmethod.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199662,8 +199590,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_STEP",
- "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LIST_UNOCCUPIED",
+ "description": "Indexes of the unoccupied states to be localized, up to now only valid in\ncombination with GPW. This keyword has to be present if unoccupied states should\nbe localized. This keyword can be repeated several times(useful if you have to\nspecify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199674,8 +199602,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_METHOD",
- "description": "Mixing method to be applied",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LIST",
+ "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199686,8 +199614,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_N_SIMPLE_MIX",
- "description": "Number of kerker damping iterations before starting other mixing procedures",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LOCHOMO_RESTART_FILE_NAME",
+ "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor occupied states",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199698,8 +199626,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NBUFFER",
- "description": "Number of previous steps stored for the actual mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_LOCLUMO_RESTART_FILE_NAME",
+ "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor unoccupied states",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199710,8 +199638,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NMIXING",
- "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_MAX_CRAZY_ANGLE",
+ "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but\nmore stable).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199722,8 +199650,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NSKIP",
- "description": "Number of initial iteration for which the mixing is skipped",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_MAX_ITER",
+ "description": "Maximum number of iterations used for localization methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199734,8 +199662,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_ALPHA",
- "description": "Fraction of new density to be added to the Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_METHOD",
+ "description": "Method of optimization if any",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199746,8 +199674,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_BETA",
- "description": "Fraction of residual contribution to be added to Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_MIN_OR_MAX",
+ "description": "Requires the maximization of the spread of the wfn",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199758,8 +199686,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_R_FACTOR",
- "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_OPERATOR",
+ "description": "Type of opertator which defines the spread functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199770,8 +199698,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_REGULARIZATION",
- "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_OUT_ITER_EACH",
+ "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance\nvalue is printed out",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199782,29 +199710,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_SECTION_PARAMETERS",
- "description": "Controls the activation of the mixing procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_RESTART",
+ "description": "Restart the localization from a set of orbitals read from a localization restart\nfile.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 157,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
- "description": "Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ADAPT_SCF",
- "description": "Required density matrix accuracy as compared to current SCF convergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_SECTION_PARAMETERS",
+ "description": "controls the activation of the MOS localization procedure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199813,10 +199732,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ENE",
- "description": "Required energy accuracy for convergence of subspace diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_STATES",
+ "description": "Which states to localize, LUMO up to now only available in GPW",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199825,22 +199744,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_SKIP_SUB_DIAG",
- "description": "Level of convergence to be reached before starting the internal loop of subspace\nrotations. Above this threshold only the outer diagonalization method is used. If\nnegative the subspace rotation is started at the first iteration",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOCALIZE_USE_HISTORY",
+ "description": "Generate an improved initial guess based on a history of results, which is useful\nduring MD.Will only work if the number of states to be localized remains constant.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 106,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS",
+ "description": "Specify the details of the low spin ROKS method.In particular, one can specify various terms added to the energy of the high spin roks configuration with a energy scaling\nfactor, and a prescription of the spin state.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MAX_ITER",
- "description": "Maximum number of iterations for the SCF inner loop",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS_ENERGY_SCALING",
+ "description": "The scaling factors for each term added to the total energy.This list should\ncontain one number for each term added to the total energy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199849,41 +199777,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_SECTION_PARAMETERS",
- "description": "controls the activation of inner SCF loop to refine occupations in MOS subspace",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS_SPIN_CONFIGURATION",
+ "description": "for each singly occupied orbital, specify if this should be an alpha (=1) or a\nbeta (=2) orbitalThis keyword should be repeated, each repetition corresponding to\nan additional term.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
- "sub_section": "/packages/28/section_definitions/156",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 158,
+ "m_parent_index": 107,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV",
- "description": "Settings for KRYLOV",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS",
+ "description": "Controls the printing of the Density of States (DOS).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_CHECK_MOS_CONV",
- "description": "This requires to check the convergence of MOS also when standard diagonalization\nsteps are performed, if the block krylov approach is active.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199894,8 +199812,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_EPS_KRYLOV",
- "description": "Convergence criterion for the MOs",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199906,8 +199824,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_EPS_STD_DIAG",
- "description": "Level of convergence to be reached before starting the Lanczos procedure. Above\nthis threshold a standard diagonalization method is used. If negative Lanczos is\nstarted at the first iteration",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199918,8 +199836,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_NBLOCK",
- "description": "Size of the block of vectors refined simultaneously by the Lanczos procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199930,8 +199848,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_NKRYLOV",
- "description": "Dimension of the Krylov space used for the Lanczos refinement",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_N_GRIDPOINTS",
+ "description": "Number of points in the computed DOS",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199942,17 +199872,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 159,
+ "m_parent_index": 108,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT",
- "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE",
+ "description": "Controls the printing of cube files with the electronic density (states) contributing to the density of states within the specific energy range (MIN_ENERGY \u2264 E \u2264\nMAX_ENERGY). MIN_ENERGY and MAX_ENERGY need to be specified explicitly.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ALGORITHM",
- "description": "Algorithm to be used for OT",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199963,8 +199893,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199975,8 +199905,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199987,8 +199917,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -199999,8 +199929,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_MAX_ENERGY",
+ "description": "Upper bounds of the energy ranges of interest.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200011,8 +199941,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_MIN_ENERGY",
+ "description": "Lower bounds of the energy ranges of interest.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200023,8 +199953,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200035,32 +199965,68 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_STRIDE",
+ "description": "The stride (X,Y,Z) used to write the cube file (larger values result in smaller\ncube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all\ncomponents.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 109,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV",
+ "description": "Specifies the parameters needed for the chebyshev expansion based properties.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_DECREASE",
- "description": "Reduction of curvature on bad approximation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_N_CHEBYSHEV",
+ "description": "Order of the polynomial expansion.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_DOS",
+ "sub_section": "/packages/30/section_definitions/107",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE",
+ "sub_section": "/packages/30/section_definitions/108",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 110,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS",
+ "description": "Specifies the parameters of the linear scaling SCF routines",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_FILTER_FACTOR_SCALE",
+ "description": "Allows for dynamic EPS_FILTER. Updates the filter factor every scf-newton step by\nFILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200069,10 +200035,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_FILTER_FACTOR",
+ "description": "Allows to set a seperate EPS_FILTER in the newton iterations. The new EPS is\nEPS_FILTER*FILTER_FACTOR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200081,10 +200047,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ENERGIES",
- "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_LINE_SEARCH",
+ "description": "Line serch type used in the curvy_setp optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200093,10 +200059,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ENERGY_GAP",
- "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_MIN_FILTER",
+ "description": "Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER:\nEPS_FILTER_MIN=EPS_FILTER*MIN_FILTER",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200105,10 +200071,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC_FILTER_MATRIX",
- "description": "Sets the threshold for filtering the matrices.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_MIN_HESSIAN_SHIFT",
+ "description": "Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small\nband gap systems (0.5-1.0 recommended).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200117,22 +200083,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC_QUICK_EXIT",
- "description": "Only one extra refinement iteration is done when the norm is below this value.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS_N_BCH_HISTORY",
+ "description": "Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH\nevaluation during line search but can be memory intense.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 111,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF",
+ "description": "Specifies the parameters of the linear scaling SCF routines",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC_SWITCH",
- "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_DYNAMIC_THRESHOLD",
+ "description": "Should the threshold for the purification be chosen dynamically",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200141,10 +200116,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC",
- "description": "Targeted accuracy during the refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_DIIS",
+ "description": "Threshold on the convergence to start using DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200153,10 +200128,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_TAYLOR",
- "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_FILTER",
+ "description": "Threshold used for filtering matrix operations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200165,10 +200140,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_GOLD_TARGET",
- "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_LANCZOS",
+ "description": "Threshold used for lanczos estimates.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200177,10 +200152,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_IRAC_DEGREE",
- "description": "The refinement polynomial degree (2, 3 or 4).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EPS_SCF",
+ "description": "target accuracy for the scf convergence. Change of the total energy per electron",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200189,10 +200164,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_LINESEARCH",
- "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_EXTRAPOLATION_ORDER",
+ "description": "Number of previous matrices used for the ASPC extrapolation of the initial guess.\n0 implies that an atomic guess is used at each step. low (1-2) will result in a\ndrift of the constant of motion during MD. high (>5) might be somewhat unstable,\nleading to more SCF iterations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200201,10 +200176,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_FIXED_MU",
+ "description": "Should the calculation be performed at fixed chemical potential, or should it be\nfound fixing the number of electrons",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200213,10 +200188,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MAX_TAYLOR",
- "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_INI_DIIS",
+ "description": "Iteration cycle to start DIIS Kohn-Sham matrix update",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200225,10 +200200,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MINIMIZER",
- "description": "Minimizer to be used with the OT method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_LS_DIIS",
+ "description": "Perform DIIS within linear scaling SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200237,10 +200212,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MIXED_PRECISION",
- "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MATRIX_CLUSTER_TYPE",
+ "description": "Specify how atomic blocks should be clustered in the used matrices, in order to\nimprove flop rate, and possibly speedup the matrix multiply. Note that the atomic\ns_preconditioner can not be used.Furthermore, since screening is on matrix blocks,\nslightly more accurate results can be expected with molecular.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200249,10 +200224,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_N_HISTORY_VEC",
- "description": "Number of history vectors to be used with DIIS or BROYDEN",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_DIIS",
+ "description": "Size of LS_DIIS buffer",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200261,10 +200236,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY_STRENGTH",
- "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_ITER_LANCZOS",
+ "description": "Maximum number of lanczos iterations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200273,10 +200248,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY",
- "description": "Add a non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_SCF",
+ "description": "Maximum number of SCF iteration to be performed for one optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200285,10 +200260,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_OCCUPATION_PRECONDITIONER",
- "description": "Preconditioner with the occupation numbers (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MIXING_FRACTION",
+ "description": "Mixing density matrices uses the specified fraction in the SCF procedure.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200297,10 +200272,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ON_THE_FLY_LOC",
- "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MU",
+ "description": "Value (or initial guess) for the chemical potential, i.e. some suitable energy\nbetween HOMO and LUMO energy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200309,10 +200284,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_NMIXING",
+ "description": "Minimal number of density mixing before start DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200321,10 +200296,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_PRECOND_SOLVER",
- "description": "How the preconditioner is applied to the residual.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_NON_MONOTONIC",
+ "description": "Should the purification be performed non-monotonically. Relevant for TC2 only.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200333,10 +200308,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_PERFORM_MU_SCAN",
+ "description": "Do a scan of the chemical potential after the SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200345,10 +200320,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ROTATION",
- "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_PURIFICATION_METHOD",
+ "description": "Scheme used to purify the Kohn-Sham matrix into the density matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200357,10 +200332,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_SAFE_DIIS",
- "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_REPORT_ALL_SPARSITIES",
+ "description": "Run the sparsity report at the end of the SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200369,10 +200344,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_SCP_NDDO",
- "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_RESTART_READ",
+ "description": "Read the density matrix before the (first) SCF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200381,10 +200356,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_SECTION_PARAMETERS",
- "description": "controls the activation of the ot method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_RESTART_WRITE",
+ "description": "Write the density matrix at the end of the SCF (currently requires\nEXTRAPOLATION_ORDER>0). Files might be rather large.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200393,31 +200368,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_STEPSIZE",
- "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_S_INVERSION",
+ "description": "Method used to compute the inverse of S.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 160,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION",
- "description": "Set up type and parameters for Kohn-Sham matrix diagonalization.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_ALGORITHM",
- "description": "Algorithm to be used for diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_S_PRECONDITIONER",
+ "description": "Preconditions S with some appropriate form.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200426,10 +200392,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_ADAPT",
- "description": "Required accuracy in iterative diagonalization as compared to current SCF\nconvergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_SIGN_SQRT_ORDER",
+ "description": "Order of the sqrt iteration, should be 2..5, 3 or 5 recommended",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200438,113 +200404,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_ITER",
- "description": "Required accuracy in iterative diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_SINGLE_PRECISION_MATRICES",
+ "description": "Matrices used within the LS code can be either double or single precision.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_JACOBI",
- "description": "Below this threshold value for the SCF convergence the pseudo-diagonalization\nmethod using Jacobi rotations is activated. This method is much faster than a real\ndiagonalization and it is even speeding up while achieving full\nconvergence.However, it needs a pre-converged wavefunction obtained by at least\none real diagonalization which is further optimized while keeping the original\neigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be\nuseful to speed up calculations for large systems e.g. using a semi-empirical\nmethod.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_JACOBI_THRESHOLD",
- "description": "Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_MAX_ITER",
- "description": "Maximum number of iterations in iterative diagonalization",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_SECTION_PARAMETERS",
- "description": "controls the activation of the diagonalization method",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON",
- "sub_section": "/packages/28/section_definitions/155",
- "repeats": true
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CHEBYSHEV",
+ "sub_section": "/packages/30/section_definitions/109",
+ "repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
- "sub_section": "/packages/28/section_definitions/157",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV",
- "sub_section": "/packages/28/section_definitions/158",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT",
- "sub_section": "/packages/28/section_definitions/159",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF_CURVY_STEPS",
+ "sub_section": "/packages/30/section_definitions/110",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 161,
+ "m_parent_index": 112,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_MIXING",
- "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_ALPHA",
- "description": "Fraction of new density to be included",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200555,8 +200457,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BETA",
- "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200567,8 +200469,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BROY_W0",
- "description": "w0 parameter used in Broyden mixing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200579,8 +200481,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BROY_WMAX",
- "description": "Settings for BROY_WMAX",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200591,20 +200493,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BROY_WREF",
- "description": "Settings for BROY_WREF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 113,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_MAX_GVEC_EXP",
- "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200613,10 +200524,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_MAX_STEP",
- "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200625,10 +200536,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_METHOD",
- "description": "Mixing method to be applied",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200637,10 +200548,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_N_SIMPLE_MIX",
- "description": "Number of kerker damping iterations before starting other mixing procedures",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200649,10 +200560,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_NBUFFER",
- "description": "Number of previous steps stored for the actual mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200661,10 +200572,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_NMIXING",
- "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200673,10 +200584,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_NSKIP",
- "description": "Number of initial iteration for which the mixing is skipped",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/112",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 114,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_RS_GRID",
+ "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_DISTRIBUTION_LAYOUT",
+ "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200685,10 +200627,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_PULAY_ALPHA",
- "description": "Fraction of new density to be added to the Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_DISTRIBUTION_TYPE",
+ "description": "Parallelization strategy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200697,10 +200639,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_PULAY_BETA",
- "description": "Fraction of residual contribution to be added to Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_HALO_REDUCTION_FACTOR",
+ "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200709,10 +200651,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_R_FACTOR",
- "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_LOCK_DISTRIBUTION",
+ "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200721,10 +200663,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_REGULARIZATION",
- "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_MAX_DISTRIBUTED_LEVEL",
+ "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200733,10 +200675,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_SECTION_PARAMETERS",
- "description": "Controls the activation of the mixing procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_RS_GRID_MEMORY_FACTOR",
+ "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200747,17 +200689,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 162,
+ "m_parent_index": 115,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OT",
- "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID",
+ "description": "multigrid information",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ALGORITHM",
- "description": "Algorithm to be used for OT",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_COMMENSURATE",
+ "description": "If the grids should be commensurate. If true overrides the progression factor and\nthe cutoffs of the sub grids",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200768,8 +200710,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_CUTOFF",
+ "description": "The cutoff of the finest grid level. Default value for SE or DFTB calculation is\n1.0 [Ry].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200780,8 +200722,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_MULTIGRID_CUTOFF",
+ "description": "List of cutoff values to set up multigrids manually",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200792,8 +200734,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_MULTIGRID_SET",
+ "description": "Activate a manual setting of the multigrids",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200804,8 +200746,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_NGRIDS",
+ "description": "The number of multigrids to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200816,8 +200758,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_PROGRESSION_FACTOR",
+ "description": "Factor used to find the cutoff of the multigrids that where not given explicitly",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200828,8 +200770,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_REALSPACE",
+ "description": "If both rho and rho_gspace are needed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200840,8 +200782,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_REL_CUTOFF",
+ "description": "Determines the grid at which a Gaussian is mapped, giving the cutoff used for a\ngaussian with alpha=1. A value 50+-10Ry might be required for highly accurate\nresults, Or for simulations with a variable cell. Versions prior to 2.3 used a\ndefault of 30Ry.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200852,32 +200794,47 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_SIGMA_DECREASE",
- "description": "Reduction of curvature on bad approximation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MGRID_SKIP_LOAD_BALANCE_DISTRIBUTED",
+ "description": "Skip load balancing on distributed multigrids, which might be memory intensive.If\nnot explicitly specified, runs using more than 1024 MPI tasks will default to\n.TRUE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/113",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_RS_GRID",
+ "sub_section": "/packages/30/section_definitions/114",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 116,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_PERIODIC_EFIELD",
+ "description": "parameters for finite periodic electric field computed using the Berry phase approach. IMPORTANT: Can only be used in combination with OT. Can not be used in combination\nwith RTP or EMD.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_PERIODIC_EFIELD_INTENSITY",
+ "description": "Intensity of the electric field in a.u",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200886,22 +200843,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ENERGIES",
- "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_PERIODIC_EFIELD_POLARISATION",
+ "description": "Polarisation vector of electric field",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 117,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES",
+ "description": "Enables the use of multipoles in the treatment of the electrostatics.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ENERGY_GAP",
- "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_EPS_POL",
+ "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian\ndipoles components",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200910,10 +200876,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC_FILTER_MATRIX",
- "description": "Sets the threshold for filtering the matrices.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
+ "description": "Specify the maximum number of iterations for induced dipoles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200922,10 +200888,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC_QUICK_EXIT",
- "description": "Only one extra refinement iteration is done when the norm is below this value.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
+ "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200934,10 +200900,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC_SWITCH",
- "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_POL_SCF",
+ "description": "Specify the method to obtain self consistent induced multipole moments.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200946,22 +200912,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC",
- "description": "Targeted accuracy during the refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES_SECTION_PARAMETERS",
+ "description": "Controls the activation of the Multipoles",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 118,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID",
+ "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_TAYLOR",
- "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_DISTRIBUTION_LAYOUT",
+ "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200970,10 +200945,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_GOLD_TARGET",
- "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
+ "description": "Parallelization strategy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200982,10 +200957,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_IRAC_DEGREE",
- "description": "The refinement polynomial degree (2, 3 or 4).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_HALO_REDUCTION_FACTOR",
+ "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -200994,10 +200969,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_LINESEARCH",
- "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_LOCK_DISTRIBUTION",
+ "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201006,10 +200981,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_MAX_DISTRIBUTED_LEVEL",
+ "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201018,22 +200993,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MAX_TAYLOR",
- "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID_MEMORY_FACTOR",
+ "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 119,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD",
+ "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MINIMIZER",
- "description": "Minimizer to be used with the OT method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_ALPHA",
+ "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small\nsystems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to\nobtain O(N**1.5) scaling for ewald.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201042,10 +201026,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MIXED_PRECISION",
- "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_EPSILON",
+ "description": "tolerance of gaussians for fft interpolation (PME only)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201054,10 +201038,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_N_HISTORY_VEC",
- "description": "Number of history vectors to be used with DIIS or BROYDEN",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_EWALD_ACCURACY",
+ "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of\nthe cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well\nas the construction of the neighbor lists (if the cutoff for non-bonded terms is\nsmaller than the value employed to compute the EWALD real-space term). This\nkeyword has no effect on the reciprocal space term (which can be tuned\nindependently).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201066,10 +201050,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_NONDIAG_ENERGY_STRENGTH",
- "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_EWALD_TYPE",
+ "description": "The type of ewald you want to perform.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201078,10 +201062,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_NONDIAG_ENERGY",
- "description": "Add a non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_GMAX",
+ "description": "number of grid points (SPME and EWALD). If a single number is specified,the same\nnumber of points is used for all three directions on the grid.If three numbers are\ngiven, each direction can have a different number of points.The number of points\nneeds to be FFTable (which depends on the library used) and odd for EWALD.The\noptimal number depends e.g. on alpha and the size of the cell. 1 point per\nAngstrom is common.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201090,10 +201074,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_OCCUPATION_PRECONDITIONER",
- "description": "Preconditioner with the occupation numbers (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_NS_MAX",
+ "description": "number of grid points on small mesh (PME only), should be odd.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201102,10 +201086,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ON_THE_FLY_LOC",
- "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_O_SPLINE",
+ "description": "order of the beta-Euler spline (SPME only)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201114,22 +201098,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_EWALD_RCUT",
+ "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME).\nIf present, overwrites the estimate of EWALD_ACCURACY and may affect the\nconstruction of the neighbor lists for non-bonded terms (in FIST), if the value\nspecified is larger than the cutoff for non-bonded interactions.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_MULTIPOLES",
+ "sub_section": "/packages/30/section_definitions/117",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD_RS_GRID",
+ "sub_section": "/packages/30/section_definitions/118",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 120,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MT",
+ "description": "Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious\nartefacts can result if the cell is much smaller).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_PRECOND_SOLVER",
- "description": "How the preconditioner is applied to the residual.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MT_ALPHA",
+ "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201138,22 +201149,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MT_REL_CUTOFF",
+ "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section.\nThe result gives the cutoff at which the 1/r non-periodic FFT3D is\nevaluated.Default is 2.0",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 121,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE",
+ "description": "Controls the checking of the G-space term Spline Interpolation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ROTATION",
- "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201162,10 +201182,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_SAFE_DIIS",
- "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201174,10 +201194,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_SCP_NDDO",
- "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201186,10 +201206,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_SECTION_PARAMETERS",
- "description": "controls the activation of the ot method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201198,10 +201218,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_STEPSIZE",
- "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201212,17 +201232,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 163,
+ "m_parent_index": 122,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OUTER_SCF",
- "description": "parameters controlling the outer SCF loop",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_BISECT_TRUST_COUNT",
- "description": "Maximum number of times the same point will be used in bisection, a small number\nguards against the effect of wrongly converged states.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201233,8 +201253,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_DIIS_BUFFER_LENGTH",
- "description": "Maximum number of DIIS vectors used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201245,8 +201265,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_EPS_SCF",
- "description": "The target gradient of the outer scf variables. Notice that the EPS_SCF of the\ninner loop also determines the value that can be reached in the outer loop,\ntypically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner\nloop.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201257,8 +201277,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_EXTRAPOLATION_ORDER",
- "description": "Number of past states used in the extrapolation of the variables during e.g. MD",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201269,8 +201289,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_MAX_SCF",
- "description": "The maximum number of outer loops",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 123,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR",
+ "description": "controls the interpolation for the G-space term",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201279,10 +201320,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_OPTIMIZER",
- "description": "Method used to bring the outer loop to a stationary point",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201291,10 +201332,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_SECTION_PARAMETERS",
- "description": "controls the activation of the outer SCF loop",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201303,10 +201344,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_STEP_SIZE",
- "description": "The initial step_size used in the optimizer (currently steepest descent).Note that\nin cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be\nnegative",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201315,31 +201356,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_TYPE",
- "description": "Specifies which kind of outer SCF should be employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/122",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 164,
+ "m_parent_index": 124,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_SMEAR",
- "description": "Define the smearing of the MO occupation numbers",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of basic information during the run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_ELECTRONIC_TEMPERATURE",
- "description": "Electronic temperature in the case of Fermi-Dirac smearing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201350,8 +201401,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_EPS_FERMI_DIRAC",
- "description": "Accuracy checks on occupation numbers use this as a tolerance",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201362,8 +201413,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_FIXED_MAGNETIC_MOMENT",
- "description": "Imposed difference between the numbers of electrons of spin up and spin down: m =\nn(up) - n(down). A negative value (default) allows for a change of the magnetic\nmoment. -1 specifically keeps an integer number of spin up and spin down\nelectrons.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201374,8 +201425,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_LIST",
- "description": "A list of fractional occupations to use. Must match the number of states and sum\nup to the correct number of electrons",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201386,32 +201437,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_METHOD",
- "description": "Smearing method to be applied",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_SECTION_PARAMETERS",
- "description": "Controls the activation of smearing",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_WINDOW_SIZE",
- "description": "Size of the energy window centred at the Fermi level",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201422,17 +201449,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 165,
+ "m_parent_index": 125,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF",
- "description": "parameters needed perform an scf run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE",
+ "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ADDED_MOS",
- "description": "Number of additional MOS added for each spin",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_ANALYTICAL_GTERM",
+ "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201443,8 +201470,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_CHOLESKY",
- "description": "If the cholesky method should be used for computing the inverse of S, and in this\ncase calling which Lapack routines",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_EWALD_PRECISION",
+ "description": "Precision achieved in the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201455,8 +201482,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_DIIS",
- "description": "Threshold on the convergence to start using DIAG/DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_NGRIDS",
+ "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201467,32 +201494,76 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_EIGVAL",
- "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_RCUT",
+ "description": "Real space cutoff for the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_CHECK_SPLINE",
+ "sub_section": "/packages/30/section_definitions/121",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/123",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/124",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 126,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_WAVELET",
+ "description": "Sets up parameters of wavelet based poisson solver.This solver allows for non- periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only\nPERIODIC XZ).It does not require very large unit cells, only that the density goes to\nzero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_LUMO",
- "description": "target accuracy of the computation of the lumo energy",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_WAVELET_SCF_TYPE",
+ "description": "Type of scaling function used in the wavelet approach, the total energy depends on\nthis choice,and the convergence with respect to cutoff depends on the selected\nscaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 127,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON",
+ "description": "Sets up the poisson resolutor.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_SCF_HISTORY",
- "description": "target accuracy for the scf convergence after the history pipeline is filled",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_PERIODIC",
+ "description": "Specify the directions on wich apply PBC. Important notice, this only applies to\nthe electrostatics. See the CELL section to specify the periodicity used for e.g.\nthe pair lists. Typically the settings should be the same.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201501,22 +201572,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_SCF",
- "description": "target accuracy for the scf convergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POISSON_POISSON_SOLVER",
+ "description": "Specify which kind of solver to use to solve the Poisson equation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_EWALD",
+ "sub_section": "/packages/30/section_definitions/119",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MT",
+ "sub_section": "/packages/30/section_definitions/120",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_MULTIPOLE",
+ "sub_section": "/packages/30/section_definitions/125",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON_WAVELET",
+ "sub_section": "/packages/30/section_definitions/126",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 128,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_LEVEL_SHIFT",
- "description": "Use level shifting to improve convergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201525,10 +201639,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_DIIS",
- "description": "Maximum number of DIIS vectors to be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201537,10 +201651,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_ITER_LUMO",
- "description": "The maximum number of iteration for the lumo computation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201549,10 +201663,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_SCF_HISTORY",
- "description": "Maximum number of SCF iterations after the history pipeline is filled",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201561,22 +201675,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_SCF",
- "description": "Maximum number of SCF iteration to be performed for one optimization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 129,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT",
+ "description": "Use Becke weight population in a restraint/constraint",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_NCOL_BLOCK",
- "description": "Sets the number of columns in a scalapack block",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201585,10 +201708,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_NROW_BLOCK",
- "description": "sets the number of rows in a scalapack block",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_COEFF",
+ "description": "Defines the the coefficient of the atom in the atom list (default is one)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201597,10 +201720,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ROKS_F",
- "description": "Allows to define the parameter f for the general ROKS scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201609,10 +201732,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ROKS_PARAMETERS",
- "description": "Allows to define all parameters for the high-spin ROKS scheme explicitly. The full\nset of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201621,10 +201744,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ROKS_SCHEME",
- "description": "Selects the ROKS scheme when ROKS is applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_TARGET",
+ "description": "target value of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201633,10 +201756,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SCF_GUESS",
- "description": "Change the initial guess for the wavefunction.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201649,56 +201772,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION",
- "sub_section": "/packages/28/section_definitions/160",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_MIXING",
- "sub_section": "/packages/28/section_definitions/161",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OT",
- "sub_section": "/packages/28/section_definitions/162",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OUTER_SCF",
- "sub_section": "/packages/28/section_definitions/163",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_SMEAR",
- "sub_section": "/packages/28/section_definitions/164",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/128",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 166,
+ "m_parent_index": 130,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO",
"description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -201710,7 +201801,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -201722,7 +201813,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -201734,7 +201825,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -201746,7 +201837,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -201758,17 +201849,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 167,
+ "m_parent_index": 131,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER",
- "description": "Defines the center of the sphere.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT",
+ "description": "Use DDAPC charges in a restraint (check code for details)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_ATOM_LIST",
- "description": "Defines a list of atoms to define the center of the sphere",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201779,8 +201870,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_FIXED",
- "description": "Specify if the center of the sphere should be fixed or allowed to move",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_COEFF",
+ "description": "Defines the the coefficient of the atom in the atom list (default is one)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201791,8 +201882,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_WEIGHT_TYPE",
- "description": "Defines the weight used to define the center of the sphere (if ATOM_LIST is\nprovided)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201803,29 +201894,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_XYZ",
- "description": "Coordinates of the center of the sphere",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 168,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE",
- "description": "Treats the implicit solvent environment like a sphere",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_RADIUS",
- "description": "Value of the spherical cavity in the dielectric medium",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_TARGET",
+ "description": "target value of the restraint",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201838,25 +201932,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER",
- "sub_section": "/packages/28/section_definitions/167",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/130",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 169,
+ "m_parent_index": 132,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF",
- "description": "Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER",
+ "description": "Information on where to find DFTB parameters",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_EPS_OUT",
- "description": "Value of the dielectric constant outside the sphere",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_COORDINATION_CUTOFF",
+ "description": "Define cutoff for coordination number calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201867,47 +201961,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_LMAX",
- "description": "Maximum value of L used in the multipole expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_D3_SCALING",
+ "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/166",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE",
- "sub_section": "/packages/28/section_definitions/168",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 170,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SIC",
- "description": "parameters for the self interaction correction",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_ORBITAL_SET",
- "description": "Type of orbitals treated with the SIC",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_DISPERSION_PARAMETER_FILE",
+ "description": "Specify file that contains the atomic dispersion parameters for the D3 method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201916,10 +201983,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_SIC_METHOD",
- "description": "Method used to remove the self interaction",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_DISPERSION_RADIUS",
+ "description": "Define radius of dispersion interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201928,10 +201995,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_SIC_SCALING_A",
- "description": "Scaling of the coulomb term in sic [experimental]",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_DISPERSION_TYPE",
+ "description": "Use dispersion correction of the specified type. Dispersion correction has to be\nswitched on in the DFTB section.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201940,31 +202007,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_SIC_SCALING_B",
- "description": "Scaling of the xc term in sic [experimental]",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_HB_SR_PARAM",
+ "description": "Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically\ntuned for hydrogen bonds. Specify the exponent used in the exponential.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 171,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_SIC",
- "description": "parameters for the self interaction correction",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_ORBITAL_SET",
- "description": "Type of orbitals treated with the SIC",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_PARAM_FILE_NAME",
+ "description": "Specify file that contains the names of Slater-Koster tables: A plain text file,\neach line has the format \"ATOM1 ATOM2 filename.spl\".",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201973,10 +202031,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_SIC_METHOD",
- "description": "Method used to remove the self interaction",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_PARAM_FILE_PATH",
+ "description": "Specify the directory with the DFTB parameter files. Used in combination with the\nfilenames specified in the file given in PARAM_FILE_NAME.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201985,10 +202043,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_SIC_SCALING_A",
- "description": "Scaling of the coulomb term in sic [experimental]",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_SK_FILE",
+ "description": "Define parameter file for atom pair",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -201997,10 +202055,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_SIC_SCALING_B",
- "description": "Scaling of the xc term in sic [experimental]",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER_UFF_FORCE_FIELD",
+ "description": "Name of file with UFF parameters that will be used for the dispersion correction.\nNeeds to be specified when DISPERSION==.TRUE., otherwise cp2k crashes with a\nSegmentation Fault.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202011,17 +202069,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 172,
+ "m_parent_index": 133,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING",
- "description": "Parameters for self interation corrected hybrid functionals",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB",
+ "description": "Parameters needed to set up the DFTB methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_FUNCTIONAL_MODEL",
- "description": "Which model for the coupling constant integration should be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_DIAGONAL_DFTB3",
+ "description": "Use a diagonal version of the 3rd order energy correction (DFTB3)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202032,8 +202090,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_FUNCTIONAL_TYPE",
- "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions\nin XC and HF).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_DISPERSION",
+ "description": "Use dispersion correction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202044,8 +202102,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_LAMBDA",
- "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_DO_EWALD",
+ "description": "Use Ewald type method instead of direct sum for Coulomb interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202056,29 +202114,75 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_OMEGA",
- "description": "Long-range parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_EPS_DISP",
+ "description": "Define accuracy of dispersion interaction",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_HB_SR_GAMMA",
+ "description": "Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically\ntuned for hydrogen bonds.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_ORTHOGONAL_BASIS",
+ "description": "Assume orthogonal basis set",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DFTB_SELF_CONSISTENT",
+ "description": "Use self-consistent method",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB_PARAMETER",
+ "sub_section": "/packages/30/section_definitions/132",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 173,
+ "m_parent_index": 134,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO",
- "description": "Controls the printing basic info about hf method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DISTRIBUTION",
+ "description": "can be used used to tune the parallel distribution of the data",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_2D_MOLECULAR_DISTRIBUTION",
+ "description": "Distribute the atoms so that atoms belonging to a given molecule are on the same\nCPU for the 2D distribution. This might give rise to a worse distribution but\nreduces memory needs of finding the optimal distribution.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202089,8 +202193,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_BASIC_OPTIMIZATION",
+ "description": "Creates a distribution based on a few heuristics using only minimal memory and CPU\ntime.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202101,8 +202205,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_BASIC_SPATIAL_OPTIMIZATION",
+ "description": "Creates a distribution with spatial info, using only minimal memory and CPU time.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202113,8 +202217,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_COST_MODEL",
+ "description": "The cost model that needs to be minimized",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202125,8 +202229,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_SKIP_OPTIMIZATION",
+ "description": "Do not optimize the distribution, go for something very simple. Might be useful if\nthe optimization, which scales quadratically in system size, is too expensive.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DISTRIBUTION_SYMMETRIC",
+ "description": "Take the symmetry of the distribution_2d into account.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202137,17 +202253,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 174,
+ "m_parent_index": 135,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI",
- "description": "All parameters needed in a HFX RI calculation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_HARRIS",
+ "description": "This section specifies the flags for the calculation of the harris functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI_EPS_OPTIMIZATION",
- "description": "Accuracy of iterative RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_HARRIS_ACTIVATE",
+ "description": "Activates the harris functional.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202158,8 +202274,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI_EPS_SCREENING",
- "description": "Accuracy of geminal integral evaluation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_HARRIS_HARRIS_ENERGY",
+ "description": "Overrides the QS Energy.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 136,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT",
+ "description": "Use mulliken charges in a restraint (check code for details)",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202170,8 +202319,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI_MAX_ITER",
- "description": "Maximum number of iteration in RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT_TARGET",
+ "description": "target value of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202182,17 +202331,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 175,
+ "m_parent_index": 137,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL",
- "description": "Sets up interaction potential if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS",
+ "description": "specifies constraints for the exponents of the lri auxiliary basis sets in the optimization.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
- "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS_FERMI_EXP",
+ "description": "Exponent in the fermi-like constraint function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202203,8 +202352,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS_SCALE",
+ "description": "Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-\nlike constraint function",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 138,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS",
+ "description": "This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_ACCURACY",
+ "description": "Target accuracy for the objective function (RHOEND)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONDITION_WEIGHT",
+ "description": "This keyword allows to give different weight factors to the condition number\n(LOG(cond) is used).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202215,8 +202397,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_DEGREES_OF_FREEDOM",
+ "description": "Specifies the degrees of freedom in the basis optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202227,8 +202409,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
- "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_GEOMETRIC_SEQUENCE",
+ "description": "Exponents are assumed to be a geometric squence. Only the minimal and maximal\nexponents of one set are optimized and the other exponents are obtained by\ngeometric progression.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202239,8 +202421,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
- "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_MAX_FUN",
+ "description": "Maximum number of function evaluations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202251,8 +202433,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
- "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_STEP_SIZE",
+ "description": "Initial step size for search algorithm (RHOBEG)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202263,29 +202445,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
- "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_USE_CONDITION_NUMBER",
+ "description": "Determines whether condition number should be part of optimization or not",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS_CONSTRAIN_EXPONENTS",
+ "sub_section": "/packages/30/section_definitions/137",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 176,
+ "m_parent_index": 139,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE",
- "description": "Parameters influencing the load balancing of the HF",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT",
+ "description": "Use S2 in a re/constraint (OT only)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE_BLOCK_SIZE",
- "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202296,8 +202488,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE_NBINS",
- "description": "Number of bins per process used to group atom quartets.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202308,8 +202500,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE_RANDOMIZE",
- "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT_TARGET",
+ "description": "target value of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202320,17 +202512,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 177,
+ "m_parent_index": 140,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY",
- "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SCPTB",
+ "description": "Parameters needed to set up the SCPTB methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_EPS_STORAGE_SCALING",
- "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_COORDINATION_CUTOFF",
+ "description": "Define cutoff for coordination number calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202341,8 +202533,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_MAX_DISK_SPACE",
- "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_D3_SCALING",
+ "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202353,8 +202545,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DISPERSION_PARAMETER_FILE",
+ "description": "Specify file that contains the atomic dispersion parameters",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202365,8 +202557,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_STORAGE_LOCATION",
- "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DISPERSION_RADIUS",
+ "description": "Define radius of dispersion interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202377,50 +202569,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_TREAT_FORCES_IN_CORE",
- "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DISPERSION",
+ "description": "Use dispersion correction",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 178,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PERIODIC",
- "description": "Sets up periodic boundary condition parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PERIODIC_NUMBER_OF_SHELLS",
- "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DO_EWALD",
+ "description": "Use Ewald type method instead of direct sum for Coulomb interaction",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 179,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING",
- "description": "Sets up screening parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_EPS_SCHWARZ_FORCES",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DO_SCC",
+ "description": "Use self consistent charge method. Can be used together with DO_SCP to get TB\nmethod",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202429,10 +202603,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_EPS_SCHWARZ",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_DO_SCP",
+ "description": "Use SCP method. Can be used to switch off SCP to get a SCC-DFTB method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202441,10 +202615,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
- "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_PAIR_CUTOFF",
+ "description": "Define cutoff for pair potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202453,10 +202627,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_SCREEN_ON_INITIAL_P",
- "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_PARAMETER_FILE_NAME",
+ "description": "Specify file that contains the atomic parameters",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202465,10 +202639,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_SCREEN_P_FORCES",
- "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCPTB_STO_NG",
+ "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202479,17 +202653,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 180,
+ "m_parent_index": 141,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF",
- "description": "Sets up the Hartree-Fock parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_COULOMB",
+ "description": "Setup parameters for the evaluation of the COULOMB term in SE calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_FRACTION",
- "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COULOMB_CUTOFF",
+ "description": "Atomic Cutoff Radius Cutoff for the evaluation of the Coulomb integrals. For non-\nperiodic calculation the default value is exactly the full cell dimension, in\norder to evaluate all pair interactions. Instead, for periodic calculations the\ndefault numerical value is used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202500,8 +202674,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PW_HFX_BLOCKSIZE",
- "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COULOMB_RC_RANGE",
+ "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2.0*RC_TAPER-20.0*RC_RANGE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202512,99 +202686,95 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PW_HFX",
- "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COULOMB_RC_TAPER",
+ "description": "Atomic Cutoff Radius Cutoff for Tapering Coulomb integrals. If not specified it\nassumes the same value specified for the CUTOFF.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 142,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE",
+ "description": "Setup parameters for the evaluation of the EXCHANGE and core Hamiltonian terms in SE calculations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_TREAT_LSD_IN_CORE",
- "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE_CUTOFF",
+ "description": "Atomic Cutoff Radius Cutoff for the evaluation of the Exchange integrals. For non-\nperiodic calculation the default value is exactly the full cell dimension, in\norder to evaluate all pair interactions. Instead, for periodic calculations the\ndefault is the minimum value between 1/4 of the cell dimension and the value\nspecified in input (either explicitly defined or the default numerical value).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO",
- "sub_section": "/packages/28/section_definitions/173",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI",
- "sub_section": "/packages/28/section_definitions/174",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE_RC_RANGE",
+ "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2.0*RC_TAPER-20.0*RC_RANGE.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/175",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE",
- "sub_section": "/packages/28/section_definitions/176",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY",
- "sub_section": "/packages/28/section_definitions/177",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PERIODIC",
- "sub_section": "/packages/28/section_definitions/178",
- "repeats": true
- },
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE_RC_TAPER",
+ "description": "Atomic Cutoff Radius Cutoff for Tapering Exchange integrals. If not specified it\nassumes the same value specified for the CUTOFF.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 143,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_GA",
+ "description": "Sets up memory parameters for the storage of the integrals",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING",
- "sub_section": "/packages/28/section_definitions/179",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_GA_NCELLS",
+ "description": "Defines the number of linked cells for the neighbor list. Default value is number\nof processors",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 181,
+ "m_parent_index": 144,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL",
- "description": "Information on the non local dispersion functional",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION",
+ "description": "Setup parameters for the evaluation of the long-range correction term in SE calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_CUTOFF",
- "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional\n[Ry].",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION_CUTOFF",
+ "description": "Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction\nintegrals.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202615,8 +202785,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_KERNEL_FILE_NAME",
- "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL\nand LMKLL andrVV10_kernel_table.dat is for rVV10.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION_RC_RANGE",
+ "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2.0*RC_TAPER-20.0*RC_RANGE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202627,8 +202797,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_PARAMETERS",
- "description": "Parameters b and C of the rVV10 functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION_RC_TAPER",
+ "description": "Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. If\nnot specified it assumes the same value specified for the CUTOFF.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 145,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_MEMORY",
+ "description": "Sets up memory parameters for the storage of the integrals",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_MEMORY_COMPRESS",
+ "description": "Enables the compression of the integrals in memory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202637,10 +202828,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_TYPE",
- "description": "Type of functional (the corresponding kernel data file should be selected).Allows\nfor common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_MEMORY_EPS_STORAGE",
+ "description": "Storage threshold for compression is EPS_STORAGE",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202649,10 +202840,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_VERBOSE_OUTPUT",
- "description": "Extensive output for non local functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] used to store precomputed (possibly\ncompressed) two-electron two-center integrals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202663,17 +202854,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 182,
+ "m_parent_index": 146,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
- "description": "Controls the printing of some info about DFTD contributions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS",
+ "description": "This section specifies the input parameters for the construction of neighbor lists.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS_GEO_CHECK",
+ "description": "This keyword enables the check that two atoms are never below the minimum value\nused to construct the splines during the construction of the neighbouring list.\nDisabling this keyword avoids CP2K to abort in case two atoms are below the\nminimum value of the radius used to generate the splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202684,8 +202875,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS_NEIGHBOR_LISTS_FROM_SCRATCH",
+ "description": "This keyword enables the building of the neighbouring list from scratch.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202696,20 +202887,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS_VERLET_SKIN",
+ "description": "Defines the Verlet Skin for the generation of the neighbor lists",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 147,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_SCREENING",
+ "description": "Setup parameters for the tapering of the Coulomb/Exchange Screening in KDSO-D integral scheme,",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCREENING_RC_RANGE",
+ "description": "Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where\nr0=2*RC_TAPER-20*RC_RANGE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202718,10 +202918,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCREENING_RC_TAPER",
+ "description": "Atomic Cutoff Radius Cutoff for Tapering the screening term.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202732,17 +202932,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 183,
+ "m_parent_index": 148,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
- "description": "Information on the pair potential to calculate dispersion",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE",
+ "description": "Parameters needed to set up the Semi-empirical methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOM_COORDINATION_NUMBERS",
- "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_ANALYTICAL_GRADIENTS",
+ "description": "Nuclear Gradients are computed analytically or numerically",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202753,8 +202953,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOMPARM",
- "description": "Specifies parameters for atom types (in atomic units). If not provided default\nparameters are used (DFT-D2).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_COORDINATION_CUTOFF",
+ "description": "Define cutoff for coordination number calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202765,8 +202965,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_CALCULATE_C9_TERM",
- "description": "Calculate C9 terms in DFT-D3 model",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_D3_SCALING",
+ "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202777,8 +202977,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3_SCALING",
- "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if\nset to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and\nsets the associated scaling parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DELTA",
+ "description": "Step size in finite difference force calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202789,8 +202989,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3BJ_SCALING",
- "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ)\nmethod, if set to zero CP2K attempts to guess the xc functional from\nREFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DISPERSION_PARAMETER_FILE",
+ "description": "Specify file that contains the atomic dispersion parameters",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202801,8 +203001,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EPS_CN",
- "description": "Cutoff value for coordination number function (DFT-D3 method)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DISPERSION_RADIUS",
+ "description": "Define radius of dispersion interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202813,8 +203013,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
- "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_DISPERSION",
+ "description": "Use dispersion correction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202825,8 +203025,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_KIND_COORDINATION_NUMBERS",
- "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_FORCE_KDSO_D_EXCHANGE",
+ "description": "This keywords forces the usage of the KDSO-D integral screening for the Exchange\nintegrals (default is to apply the screening only to the Coulomb integrals.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202837,8 +203037,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_LONG_RANGE_CORRECTION",
- "description": "Calculate a long range correction to the DFT-D3 model",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_INTEGRAL_SCREENING",
+ "description": "Specifies the functional form for the",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202849,8 +203049,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PARAMETER_FILE_NAME",
- "description": "Name of the parameter file, may include a path",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_ORTHOGONAL_BASIS",
+ "description": "Assume orthogonal basis set. This flag is overwritten by methods with fixed\northogonal/non-orthogonal basis set.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202861,8 +203061,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_R_CUTOFF",
- "description": "Range of potential. The cutoff will be 2 times this value",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_PERIODIC",
+ "description": "Specifies the type of treatment for the electrostatic long-range part in semi-\nempirical calculations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202873,8 +203073,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_C9_TERM",
- "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCP",
+ "description": "Perform a SCP-NDDO calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -202885,114 +203085,87 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_FUNCTIONAL",
- "description": "Use parameters for this specific density functional. For available D3 and D3(BJ)\nparameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html,\nhttp://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_STO_NG",
+ "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_SCALING",
- "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess\nthe xc functional that is in use and sets the associated scaling parameter.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_COULOMB",
+ "sub_section": "/packages/30/section_definitions/141",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
- "description": "Type of potential",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_EXCHANGE",
+ "sub_section": "/packages/30/section_definitions/142",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_VERBOSE_OUTPUT",
- "description": "Extensive output for the DFT-D2 and DFT-D3 models",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_GA",
+ "sub_section": "/packages/30/section_definitions/143",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
- "sub_section": "/packages/28/section_definitions/182",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_LR_CORRECTION",
+ "sub_section": "/packages/30/section_definitions/144",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 184,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL",
- "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
- "quantities": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_POTENTIAL_TYPE",
- "description": "Type of dispersion/vdW functional or potential to use",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_MEMORY",
+ "sub_section": "/packages/30/section_definitions/145",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL",
- "sub_section": "/packages/28/section_definitions/181",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_NEIGHBOR_LISTS",
+ "sub_section": "/packages/30/section_definitions/146",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/183",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE_SCREENING",
+ "sub_section": "/packages/30/section_definitions/147",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 185,
+ "m_parent_index": 149,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF",
- "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS",
+ "description": "parameters needed to set up the Quickstep framework",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF_EPS_CONV",
- "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector\nequations have the form of a linear system of equations Ax=b, convergence is\nachieved when |Ax-b|<=EPS_CONV.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_ALMO_SCF",
+ "description": "Perform ALMO SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203003,50 +203176,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF_MAX_ITER",
- "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_ALPHA0_HARD",
+ "description": "GAPW: Exponent for hard compensation charge",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 186,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_DIRECT_CANONICAL",
- "description": "Parameters influencing the direct canonical method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_DIRECT_CANONICAL_BIG_SEND",
- "description": "Send big messages between processes (useful for >48 processors).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_BCSR_CODE",
+ "description": "Selects BCSR pathway.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 187,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
- "description": "Parameters the interaction potential in computing the biel integrals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_CHECK_BCSR_CODE",
+ "description": "Check the BCSR code on actual data, once per QS run.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203055,10 +203210,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TRUNCATION_RADIUS",
- "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when\ndoing truncated calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_CORE_PPL",
+ "description": "Specifies the method used to calculate the local pseudopotential contribution.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203067,31 +203222,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TSHPSC_DATA",
- "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the\nTShPSC G0",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_DEBUG_LRI_INTEGRALS",
+ "description": "Debug the integrals needed for LRIGPW.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 188,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO",
- "description": "Controls the printing basic info about MP2 method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_CORE_CHARGE",
+ "description": "Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203100,10 +203246,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_CPC",
+ "description": "Sets precision of the GAPW projection. Overrides EPS_DEFAULT value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203112,10 +203258,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_DEFAULT",
+ "description": "Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203124,10 +203270,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_FILTER_MATRIX",
+ "description": "Sets the threshold for filtering matrix elements.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203136,31 +203282,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_GVG_RSPACE",
+ "description": "Sets precision of the realspace KS matrix element integration. Overrides\nSQRT(EPS_DEFAULT) value",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 189,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS",
- "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non- contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be\nspecified.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_BASIS_SIZE",
- "description": "Specifies the size of the auxiliary basis set automatically generated as initial\nguess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and\nNUM_FUNC are not specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_KG_ORB",
+ "description": "Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides\nSQRT(EPS_DEFAULT) value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203169,10 +203306,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_I_REL",
- "description": "Target accuracy in the relative deviation of the amplitudes calculated with and\nwithout RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_PGF_ORB",
+ "description": "Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203181,10 +203318,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_RI",
- "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2\nenergy, DRI=ABS(E_MP2-E_RI-MP2).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_PPL",
+ "description": "Adjusts the precision for the local part of the pseudo potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203193,10 +203330,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_EPS_DERIV",
- "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are\ncalculated numerically. The change in the exponent a_i employed for the numerical\nevaluation is defined as h_i=EPS_DERIV*a_i.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_PPNL",
+ "description": "Sets precision of the non-local part of the pseudo potential. Overrides\nsqrt(EPS_DEFAULT) value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203205,10 +203342,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_MAX_ITER",
- "description": "Specifies the maximum number of steps in the RI basis optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_RHO_GSPACE",
+ "description": "Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT\nvalue..Overrides EPS_RHO value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203217,31 +203354,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_NUM_FUNC",
- "description": "Specifies the number of function, for each angular momentum (s, p, d ...),\nemployed in the automatically generated initial guess. This will be effective only\nif RI_AUX_BASIS_SET in the KIND section is not specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_RHO_RSPACE",
+ "description": "Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT\nvalue..Overrides EPS_RHO value",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 190,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE",
- "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE_QUADRATURE_POINTS",
- "description": "Number of quadrature points for the numerical integration in the RI-SOS-\nMP2-Laplace method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPS_RHO",
+ "description": "Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203250,31 +203378,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE_SIZE_INTEG_GROUP",
- "description": "Group size for the integration in the Laplace method, that is the number of\nprocesses involved in the computation of each integration point. SIZE_INTEG_GROUP\nhas to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1)\nis automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSFIT",
+ "description": "GAPW: precision to give the extention of a hard gaussian",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 191,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2",
- "description": "Parameters influencing the RI MP2 method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2_BLOCK_SIZE",
- "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE\nreduces communication but requires more memory. The default (-1) is automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSISO",
+ "description": "GAPW: precision to determine an isolated projector",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203283,10 +203402,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2_EPS_CANONICAL",
- "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix\nhas to be calculated with a canonical reformulation based on the occupied\neigenvalues differences.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSRHO0",
+ "description": "GAPW : precision to determine the range of V(rho0-rho0soft)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203295,31 +203414,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2_FREE_HFX_BUFFER",
- "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock\nexchange calculation. This will be effective only for gradients calculations,\nsince for the energy only case, the buffers are released by default. (Right now\ndebugging only).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSSVD",
+ "description": "GAPW: tolerance used in the singular value decomposition of the projector matrix",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 192,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "description": "Controls the printing basic info about hf method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EXTRAPOLATION_ORDER",
+ "description": "Order for the PS or ASPC extrapolation (typically 2-4). Higher order might bring\nmore accuracy, but comes, for large systems, also at some cost. In some cases, a\nhigh order extrapolation is not stable, and the order needs to be reduced.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203328,10 +203438,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EXTRAPOLATION",
+ "description": "Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are\nrecommended, see also EXTRAPOLATION_ORDER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203340,10 +203450,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_FORCE_PAW",
+ "description": "Use the GAPW scheme also for atoms with soft basis sets, i.e. the local densities\nare computed even if hard and soft should be equal. If this keyword is not set to\ntrue, those atoms with soft basis sets are treated by a GPW scheme, i.e. the\ncorresponding density contribution goes on the global grid and is expanded in PW.\nThis option nullifies the effect of the GPW_TYPE in the atomic KIND",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203352,10 +203462,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_KG_METHOD",
+ "description": "Use a Kim-Gordon-like scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203364,31 +203474,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LADDN0",
+ "description": "GAPW : integer added to the max L of the basis set, used to determine the maximum\nvalue of L for the compensation charge density.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 193,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
- "description": "All parameters needed in a HFX RI calculation",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_OPTIMIZATION",
- "description": "Accuracy of iterative RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LMAXN0",
+ "description": "GAPW : max L number for the expansion compensation densities in spherical\ngaussians",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203397,10 +203498,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_SCREENING",
- "description": "Accuracy of geminal integral evaluation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LMAXN1",
+ "description": "GAPW : max L number for expansion of the atomic densities in spherical gaussians",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203409,31 +203510,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_MAX_ITER",
- "description": "Maximum number of iteration in RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_LS_SCF",
+ "description": "Perform a linear scaling SCF",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 194,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
- "description": "Sets up interaction potential if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
- "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MAP_CONSISTENT",
+ "description": "Compute the exact derivative (Hks) of the energy with respect to the density\nmatrix. This is slightly more expensive than using an approximate computation, but\nconsistent mapping can improve the stability of the SCF procedure, especially for\na tight EPS_SCF and a less tight EPS_DEFAULT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203442,10 +203534,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_MAX_RAD_LOCAL",
+ "description": "GAPW : maximum radius of gaussian functions included in the generation of\nprojectors",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203454,10 +203546,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_METHOD",
+ "description": "Specifies the electronic structure method that should be employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203466,10 +203558,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
- "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_PW_GRID_BLOCKED",
+ "description": "Can be used to set the distribution in g-space for the pw grids and their FFT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203478,10 +203570,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
- "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_PW_GRID_LAYOUT",
+ "description": "Force a particular real-space layout for the plane waves grids. Numbers \u2264 0 mean\nthat this dimension is free, incorrect layouts will be ignored. The default\n(/-1,-1/) causes CP2K to select a good value, i.e. plane distributed for large\ngrids, more general distribution for small grids.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203490,10 +203582,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
- "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_PW_GRID",
+ "description": "What kind of PW_GRID should be employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203502,31 +203594,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
- "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_QUADRATURE",
+ "description": "GAPW: algorithm to construct the atomic radial grids",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 195,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
- "description": "Parameters influencing the load balancing of the HF",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_BLOCK_SIZE",
- "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SCP",
+ "description": "Introduce additional self-consistent polarization through additional response\nbasis functions (read in through AUX_BASIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203535,43 +203618,113 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_NBINS",
- "description": "Number of bins per process used to group atom quartets.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_TRANSPORT",
+ "description": "Perform transport calculations (coupling CP2K and OMEN)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_BECKE_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/129",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DDAPC_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/131",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_RANDOMIZE",
- "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DFTB",
+ "sub_section": "/packages/30/section_definitions/133",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_DISTRIBUTION",
+ "sub_section": "/packages/30/section_definitions/134",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_HARRIS",
+ "sub_section": "/packages/30/section_definitions/135",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_MULLIKEN_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/136",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_OPTIMIZE_LRI_BASIS",
+ "sub_section": "/packages/30/section_definitions/138",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_S2_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/139",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SCPTB",
+ "sub_section": "/packages/30/section_definitions/140",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS_SE",
+ "sub_section": "/packages/30/section_definitions/148",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 196,
+ "m_parent_index": 150,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
- "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION",
+ "description": "Parameters needed to set up the real time propagation for the electron dynamics",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_EPS_STORAGE_SCALING",
- "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_ACCURACY_REFINEMENT",
+ "description": "If using density propagation some parts should be calculated with a higher\naccuracy than the rest to reduce numerical noise. This factor determines by how\nmuch the filtering threshold is reduced for these calculations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203582,8 +203735,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_DISK_SPACE",
- "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_APPLY_DELTA_PULSE",
+ "description": "Applies a delta kick to the initial wfn (only RTP for now - the EMD case is not\nyet implemented).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203594,8 +203747,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_ASPC_ORDER",
+ "description": "Speciefies how many steps will be used for extrapolation. One will be always used\nwhich is means X(t+dt)=X(t)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203606,8 +203759,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_STORAGE_LOCATION",
- "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_CALCULATE_IDEMPOTENCY",
+ "description": "Calculates the idempotency. Costs some performance. Is for free if McWeeny is used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203618,50 +203771,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_TREAT_FORCES_IN_CORE",
- "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_DELTA_PULSE_DIRECTION",
+ "description": "Direction of the applied electric field. The k vector is given as\n2*Pi*[i,j,k]*inv(h_mat), which for PERIODIC .FALSE. yields exp(ikr) periodic with\nthe unit cell, only if DELTA_PULSE_SCALE is set to unity. For an orthorhombic cell\n[1,0,0] yields [2*Pi/L_x,0,0]. For small cells, this results in a very large kick.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 197,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
- "description": "Sets up periodic boundary condition parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC_NUMBER_OF_SHELLS",
- "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_DELTA_PULSE_SCALE",
+ "description": "Scale the k vector, which for PERIODIC .FALSE. results in exp(ikr) no longer being\nperiodic with the unit cell. The norm of k is the strength of the applied electric\nfield in atomic units.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 198,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
- "description": "Sets up screening parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ_FORCES",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_DENSITY_PROPAGATION",
+ "description": "The density matrix is propagated instead of the molecular orbitals. This allows\nfor a linear scaling simulation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203670,10 +203805,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_EPS_ITER",
+ "description": "Convergence criterium for the self consistent propagator loop.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203682,10 +203817,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
- "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_EXP_ACCURACY",
+ "description": "Accuracy for the taylor and pade approximation. This is only an upper bound bound\nsince the norm used for the guess is an upper bound for the needed one.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203694,10 +203829,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_ON_INITIAL_P",
- "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_HFX_BALANCE_IN_CORE",
+ "description": "If HFX is used, this keyword forces a redistribution/recalculation of the\nintegrals, balanced with respect to the in core steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203706,31 +203841,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_P_FORCES",
- "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_INITIAL_WFN",
+ "description": "Controls the initial WFN used for propagation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 199,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF",
- "description": "Sets up the Hartree-Fock parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_FRACTION",
- "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MAT_EXP",
+ "description": "Which method should be used to calculate the exponential in the propagator. For\nEhrenfest MD only the Taylor method works, for real time propagation\ndiagonalization works as well.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203739,10 +203865,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX_BLOCKSIZE",
- "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MAX_ITER",
+ "description": "Maximal number of iterations for the self consistent propagator loop.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203751,10 +203877,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX",
- "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MCWEENY_EPS",
+ "description": "Threshold after which McWeeny is terminated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203763,89 +203889,91 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_TREAT_LSD_IN_CORE",
- "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_MCWEENY_MAX_ITER",
+ "description": "Determines the maximum amount of McWeeny steps used after each converged step in\ndensity propagation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "sub_section": "/packages/28/section_definitions/192",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
- "sub_section": "/packages/28/section_definitions/193",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/194",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_ORTHONORMAL",
+ "description": "Performs rtp in the orthonormal basis, currently only works with density\npropagation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
- "sub_section": "/packages/28/section_definitions/195",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_PERIODIC",
+ "description": "Apply a delta-kick that is compatible with periodic boundary conditions for any\nvalue of DELTA_PULSE_SCALE. Uses perturbation theory for the preparation of the\ninitial wfn. Note that the pulse is only applied when INITIAL_WFN is set to\nSCF_WFN, and not for restarts (RT_RESTART).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
- "sub_section": "/packages/28/section_definitions/196",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_PROPAGATOR",
+ "description": "Which propagator should be used for the orbitals",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
- "sub_section": "/packages/28/section_definitions/197",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_SC_CHECK_START",
+ "description": "Speciefies how many iteration steps will be done without a check for self\nconsistency. Can save some time in big calculations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
- "sub_section": "/packages/28/section_definitions/198",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION_WRITE_RESTART",
+ "description": "For density propagation. It writes out the density matrix after each step",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 200,
+ "m_parent_index": 151,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA",
- "description": "Parameters influencing the RI RPA method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_RELATIVISTIC",
+ "description": "parameters needed and setup for relativistic calculations",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_MINIMAX_QUADRATURE",
- "description": "Use the Minimax quadrature scheme for performing the numerical integration.\nMaximum number of quadrature point limited to 20.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_DKH_ORDER",
+ "description": "The order of the DKH transformation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203856,8 +203984,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_MM_STYLE",
- "description": "Matrix multiplication style for the Q matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_METHOD",
+ "description": "type of relativistic correction used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203868,8 +203996,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_QUADRATURE_POINTS",
- "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_POTENTIAL",
+ "description": "External potential used in DKH transformation, full 1/r or erfc(r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203880,39 +204008,53 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_SIZE_FREQ_INTEG_GROUP",
- "description": "Group size for frequency integration, that is the number of processes involved in\nthe computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a\nmultiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is\nautomatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_TRANSFORMATION",
+ "description": "Type of DKH transformation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF",
- "sub_section": "/packages/28/section_definitions/199",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_Z_CUTOFF",
+ "description": "The minimal atomic number considered for atom transformation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELATIVISTIC_ZORA_TYPE",
+ "description": "Type of ZORA method to be used",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 201,
+ "m_parent_index": 152,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW",
- "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI",
+ "description": "Define the parameters of the dielectric smoothing function proposed by Andreussi et al.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_CUTOFF",
- "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI_RHO_MAX",
+ "description": "Maximum density value used for the smoothing of the dielectric function",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203923,32 +204065,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_EPS_FILTER",
- "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than\nEPS_GRID).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_EPS_GRID",
- "description": "Determines a threshold for the GPW based integration",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI_RHO_MIN",
+ "description": "Minimum density value used for the smoothing of the dielectric function",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 153,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI",
+ "description": "Define the parameters of the dielectric smoothing function proposed by Fattebert and Gygi",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_PRINT_LEVEL",
- "description": "How much output is written by the individual groups.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI_BETA",
+ "description": "Parameter \u03b2 changes the width of the interface solute-solvent",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203957,10 +204096,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_REL_CUTOFF",
- "description": "Determines the grid at which a Gaussian is mapped.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI_RHO_ZERO",
+ "description": "Parameter \u03c1<sub>0</sub> defines the critical density in the middle of the\ninterface solute-solvent",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203971,17 +204110,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 202,
+ "m_parent_index": 154,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION",
- "description": "Sets up the Wavefunction-based Correlation parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS",
+ "description": "Define the parameters for self-consistent continuum solvation (SCCS) model",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CALC_COND_NUM",
- "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_ALPHA",
+ "description": "Solvent specific tunable parameter for the calculation of the repulsion term\n<i>G<sup>rep</sup> = \u03b1 S</i> where <i>S</i> is the (quantum) surface of the cavity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -203992,8 +204131,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_COL_BLOCK",
- "description": "Size of the column block used in the SCALAPACK block cyclic data\ndistribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup\nthe parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_BETA",
+ "description": "Solvent specific tunable parameter for the calculation of the dispersion term\n<i>G<sup>dis</sup> = \u03b2 V</i> where <i>V</i> is the (quantum) volume of the cavity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204004,8 +204143,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_GROUP_SIZE",
- "description": "Group size used in the computation of the integrals. Default is to use all\nprocessors (GROUP_SIZE=-1).A smaller group size (for example the node size), might\na better choice if the actual MP2 time is large compared to integral computation\ntime. This is usually the case if the total number of processors is not too large.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_DELTA_RHO",
+ "description": "Numerical increment for the calculation of the (quantum) surface of the solute\ncavity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204016,8 +204155,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MEMORY",
- "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_DERIVATIVE_METHOD",
+ "description": "Method for the calculation of the numerical derivatives on the real-space grids",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204028,8 +204167,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_METHOD",
- "description": "Which method should be used to compute the MP2 energy",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_DIELECTRIC_CONSTANT",
+ "description": "Dielectric constant of the solvent",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204040,8 +204179,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_ROW_BLOCK",
- "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default\nis (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix\nmultiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_EPS_SCCS",
+ "description": "Tolerance for the convergence of the polarisation density, i.e. requested accuracy\nfor the SCCS iteration cycle",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204052,8 +204191,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_SCALE_S",
- "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_EPS_SCF",
+ "description": "The SCCS iteration cycle is activated only if the SCF iteration cycle is converged\nto this threshold value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204064,103 +204203,95 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_SCALE_T",
- "description": "Scaling factor of the triplet energy component (same spin, SS).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_GAMMA",
+ "description": "Surface tension of the solvent used for the calculation of the cavitation term\n<i>G<sup>cav</sup> = \u03b3 S</i> where <i>S</i> is the (quantum) surface of the cavity",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF",
- "sub_section": "/packages/28/section_definitions/185",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_DIRECT_CANONICAL",
- "sub_section": "/packages/28/section_definitions/186",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/187",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO",
- "sub_section": "/packages/28/section_definitions/188",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_MAX_ITER",
+ "description": "Maximum number of SCCS iteration steps performed to converge within the given\ntolerance",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS",
- "sub_section": "/packages/28/section_definitions/189",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_METHOD",
+ "description": "Method used for the smoothing of the dielectric function",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE",
- "sub_section": "/packages/28/section_definitions/190",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_MIXING",
+ "description": "Mixing parameter (Hartree damping) employed during the iteration procedure",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2",
- "sub_section": "/packages/28/section_definitions/191",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCCS_SECTION_PARAMETERS",
+ "description": "Controls the activation of the SCCS section",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA",
- "sub_section": "/packages/28/section_definitions/200",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI",
+ "sub_section": "/packages/30/section_definitions/152",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW",
- "sub_section": "/packages/28/section_definitions/201",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_FATTEBERT_GYGI",
+ "sub_section": "/packages/30/section_definitions/153",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 203,
+ "m_parent_index": 155,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
- "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON",
+ "description": "Settings for DAVIDSON",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_CONV_MOS_PERCENT",
+ "description": "Minimal percent of MOS that have to converge within the Davidson loop before the\nSCF iteration is completed and a new Hamiltonian is computed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204171,8 +204302,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_OMEGA",
- "description": "Potential parameter in erf(omega*r)/r",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_ENERGY_GAP",
+ "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (0.001 doing normally fine). For the\nother preconditioners, making this value larger (0.2) will tame the preconditioner\nin case of poor initial guesses.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204183,8 +204314,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_FIRST_PREC",
+ "description": "First SCF iteration at which a Preconditioner is employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204195,29 +204326,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_NEW_PREC_EACH",
+ "description": "Number of SCF iterations after which a new Preconditioner is computed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 204,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR",
- "description": "Uses the Becke 88 longrange exchange functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_OMEGA",
- "description": "Potential parameter in erf(omega*r)/r",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_PRECOND_SOLVER",
+ "description": "How the preconditioner is applied to the residual.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204226,10 +204348,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204238,10 +204360,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON_SPARSE_MOS",
+ "description": "Use MOS as sparse matrix and avoid as much as possible multiplications with full\nmatrices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204252,17 +204374,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 205,
+ "m_parent_index": 156,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88",
- "description": "Uses the Becke 88 exchange functional",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
+ "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_ALPHA",
+ "description": "Fraction of new density to be included",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204273,29 +204395,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BETA",
+ "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 206,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97",
- "description": "Uses the Becke 97 exchange correlation functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_PARAMETRIZATION",
- "description": "switches between the B97 and Grimme parametrization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_W0",
+ "description": "w0 parameter used in Broyden mixing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204304,10 +204417,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WMAX",
+ "description": "Settings for BROY_WMAX",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204316,10 +204429,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_SCALE_X",
- "description": "scales the exchange part of the functional, if -1 the default for the given\nparametrization is used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WREF",
+ "description": "Settings for BROY_WREF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204328,31 +204441,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_GVEC_EXP",
+ "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 207,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
- "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_CUTOFF_RADIUS",
- "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full\nrange potential will be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_STEP",
+ "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204361,10 +204465,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_GAMMA",
- "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_METHOD",
+ "description": "Mixing method to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204373,10 +204477,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_N_SIMPLE_MIX",
+ "description": "Number of kerker damping iterations before starting other mixing procedures",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204385,31 +204489,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NBUFFER",
+ "description": "Number of previous steps stored for the actual mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 208,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF",
- "description": "Uses the BEEFvdW exchange functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NMIXING",
+ "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204418,52 +204513,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NSKIP",
+ "description": "Number of initial iteration for which the mixing is skipped",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 209,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_CS1",
- "description": "Uses the CS1 functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_CS1_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_ALPHA",
+ "description": "Fraction of new density to be added to the Pulay expansion",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 210,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09",
- "description": "Combination of three different exchange hole models",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_BETA",
+ "description": "Fraction of residual contribution to be added to Pulay expansion",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204472,10 +204549,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_GAMMA",
- "description": "Parameter for Becke Roussel hole",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_R_FACTOR",
+ "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204484,10 +204561,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_REGULARIZATION",
+ "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204496,10 +204573,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_SECTION_PARAMETERS",
+ "description": "Controls the activation of the mixing procedure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204510,17 +204587,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 211,
+ "m_parent_index": 157,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH",
- "description": "Uses the HCTH class of functionals",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
+ "description": "Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH_PARAMETER_SET",
- "description": "Which version of the parameters should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ADAPT_SCF",
+ "description": "Required density matrix accuracy as compared to current SCF convergence",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204531,29 +204608,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ENE",
+ "description": "Required energy accuracy for convergence of subspace diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 212,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA",
- "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the\ncomputation of the kinetic energy in the Kim-Gordon method.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA_FUNCTIONAL",
- "description": "Which one of the KE_GGA functionals should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_SKIP_SUB_DIAG",
+ "description": "Level of convergence to be reached before starting the internal loop of subspace\nrotations. Above this threshold only the outer diagonalization method is used. If\nnegative the subspace rotation is started at the first iteration",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204562,31 +204630,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MAX_ITER",
+ "description": "Maximum number of iterations for the SCF inner loop",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_SECTION_PARAMETERS",
+ "description": "controls the activation of inner SCF loop to refine occupations in MOS subspace",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
+ "sub_section": "/packages/30/section_definitions/156",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 213,
+ "m_parent_index": 158,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC",
- "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV",
+ "description": "Settings for KRYLOV",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_FUNCTIONAL",
- "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_CHECK_MOS_CONV",
+ "description": "This requires to check the convergence of MOS also when standard diagonalization\nsteps are performed, if the block krylov approach is active.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204597,8 +204687,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_EPS_KRYLOV",
+ "description": "Convergence criterion for the MOs",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204609,8 +204699,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_EPS_STD_DIAG",
+ "description": "Level of convergence to be reached before starting the Lanczos procedure. Above\nthis threshold a standard diagonalization method is used. If negative Lanczos is\nstarted at the first iteration",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204621,8 +204711,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_NBLOCK",
+ "description": "Size of the block of vectors refined simultaneously by the Lanczos procedure",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV_NKRYLOV",
+ "description": "Dimension of the Krylov space used for the Lanczos refinement",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204633,17 +204735,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 214,
+ "m_parent_index": 159,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
- "description": "LDA exchange hole model in truncated coulomb potential",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT",
+ "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ALGORITHM",
+ "description": "Algorithm to be used for OT",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204654,8 +204756,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_ADAPTIVE_SIGMA",
+ "description": "Enable adaptive curvature estimation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204666,29 +204768,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_BETA",
+ "description": "Underrelaxation for the broyden mixer",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 215,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC",
- "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_FUNCTIONAL",
- "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_ENABLE_FLIP",
+ "description": "Ensure positive definite update",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204697,10 +204790,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_ETA",
+ "description": "Dampening of estimated energy curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204709,10 +204802,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_FORGET_HISTORY",
+ "description": "Forget history on bad approximation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204721,31 +204814,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_GAMMA",
+ "description": "Backtracking parameter",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 216,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
- "description": "Uses the LYP correlation functional in an adiabatic fashion",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_OMEGA",
+ "description": "Growth limit of curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204754,31 +204838,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_DECREASE",
+ "description": "Reduction of curvature on bad approximation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 217,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP",
- "description": "Uses the LYP functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_MIN",
+ "description": "Minimum adaptive curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204787,31 +204862,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA",
+ "description": "Curvature of energy functional.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 218,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX",
- "description": "Uses the OPTX functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ENERGIES",
+ "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204820,31 +204886,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 219,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C",
- "description": "Uses the P86C functional",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ENERGY_GAP",
+ "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204853,52 +204898,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 220,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PADE",
- "description": "Uses the PADE functional",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PADE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC_FILTER_MATRIX",
+ "description": "Sets the threshold for filtering the matrices.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 221,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
- "description": "PBE exchange hole model in trucanted coulomb potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC_QUICK_EXIT",
+ "description": "Only one extra refinement iteration is done when the norm is below this value.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204907,10 +204922,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC_SWITCH",
+ "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204919,31 +204934,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_IRAC",
+ "description": "Targeted accuracy during the refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 222,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE",
- "description": "Uses the PBE functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_PARAMETRIZATION",
- "description": "switches between the different parametrizations of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_EPS_TAYLOR",
+ "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204952,10 +204958,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_GOLD_TARGET",
+ "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204964,10 +204970,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_IRAC_DEGREE",
+ "description": "The refinement polynomial degree (2, 3 or 4).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -204976,31 +204982,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_LINESEARCH",
+ "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 223,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92",
- "description": "Uses the PerdewWang correlation functional.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
- "description": "Which one of parametrizations should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MAX_IRAC",
+ "description": "Maximum allowed refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205009,10 +205006,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92_SCALE",
- "description": "Scaling of the energy functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MAX_TAYLOR",
+ "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205021,31 +205018,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MINIMIZER",
+ "description": "Minimizer to be used with the OT method",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 224,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81",
- "description": "Uses the PZ functional.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
- "description": "Which one of parametrizations should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MIXED_PRECISION",
+ "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205054,10 +205042,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_N_HISTORY_VEC",
+ "description": "Number of history vectors to be used with DIIS or BROYDEN",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205066,73 +205054,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY_STRENGTH",
+ "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 225,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TFW",
- "description": "Uses the TFW functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY",
+ "description": "Add a non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 226,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TF",
- "description": "Uses the TF functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TF_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_OCCUPATION_PRECONDITIONER",
+ "description": "Preconditioner with the occupation numbers (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 227,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS",
- "description": "Uses the TPSS functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ON_THE_FLY_LOC",
+ "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205141,10 +205102,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ORTHO_IRAC",
+ "description": "The orthogonality method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205153,31 +205114,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_PRECOND_SOLVER",
+ "description": "How the preconditioner is applied to the residual.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 228,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN",
- "description": "Uses the VWN functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN_FUNCTIONAL_TYPE",
- "description": "Which version of the VWN functional should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205186,10 +205138,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ROTATION",
+ "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205198,31 +205150,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_SAFE_DIIS",
+ "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 229,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA",
- "description": "Uses the XALPHA (SLATER) functional.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_SCP_NDDO",
+ "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205231,10 +205174,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_SECTION_PARAMETERS",
+ "description": "controls the activation of the ot method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205243,10 +205186,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_XA",
- "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_STEPSIZE",
+ "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205257,17 +205200,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 230,
+ "m_parent_index": 160,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA",
- "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION",
+ "description": "Set up type and parameters for Kohn-Sham matrix diagonalization.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA_FUNCTIONAL",
- "description": "Which one of the XGGA functionals should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_ALGORITHM",
+ "description": "Algorithm to be used for diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205278,29 +205221,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_ADAPT",
+ "description": "Required accuracy in iterative diagonalization as compared to current SCF\nconvergence",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 231,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE",
- "description": "Uses the short range PBE functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
- "description": "screening parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_ITER",
+ "description": "Required accuracy in iterative diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205309,10 +205243,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
- "description": "scales the exchange part of the original hole PBE-functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_JACOBI",
+ "description": "Below this threshold value for the SCF convergence the pseudo-diagonalization\nmethod using Jacobi rotations is activated. This method is much faster than a real\ndiagonalization and it is even speeding up while achieving full\nconvergence.However, it needs a pre-converged wavefunction obtained by at least\none real diagonalization which is further optimized while keeping the original\neigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be\nuseful to speed up calculations for large systems e.g. using a semi-empirical\nmethod.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205321,10 +205255,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_JACOBI_THRESHOLD",
+ "description": "Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205333,31 +205267,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_MAX_ITER",
+ "description": "Maximum number of iterations in iterative diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 232,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL",
- "description": "The xc functional to use",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_SECTION_PARAMETERS",
- "description": "Shortcut for the most common functional combinations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_SECTION_PARAMETERS",
+ "description": "controls the activation of the diagonalization method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205370,249 +205295,49 @@
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"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
- "sub_section": "/packages/28/section_definitions/203",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DAVIDSON",
+ "sub_section": "/packages/30/section_definitions/155",
"repeats": true
},
{
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR",
- "sub_section": "/packages/28/section_definitions/204",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
+ "sub_section": "/packages/30/section_definitions/157",
"repeats": true
},
{
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88",
- "sub_section": "/packages/28/section_definitions/205",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_KRYLOV",
+ "sub_section": "/packages/30/section_definitions/158",
"repeats": true
},
{
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- "repeats": true
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- "repeats": true
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- "repeats": true
- },
- {
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- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE",
- "sub_section": "/packages/28/section_definitions/231",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT",
+ "sub_section": "/packages/30/section_definitions/159",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 233,
+ "m_parent_index": 161,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID",
- "description": "The xc parameters used when calculating the xc on the grid",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_MIXING",
+ "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID_USE_FINER_GRID",
- "description": "Uses a finer grid only to calculate the xc",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_ALPHA",
+ "description": "Fraction of new density to be included",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205623,8 +205348,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID_XC_DERIV",
- "description": "The method used to compute the derivatives",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BETA",
+ "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205635,29 +205360,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID_XC_SMOOTH_RHO",
- "description": "The density smoothing used for the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BROY_W0",
+ "description": "w0 parameter used in Broyden mixing",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 234,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP",
- "description": "Uses the SAOP potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP_ALPHA",
- "description": "Value of the alpha parameter (default = 1.19).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BROY_WMAX",
+ "description": "Settings for BROY_WMAX",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205666,10 +205382,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP_BETA",
- "description": "Value of the beta parameter (default = 0.01).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_BROY_WREF",
+ "description": "Settings for BROY_WREF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205678,62 +205394,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP_K_RHO",
- "description": "Value of the K_rho parameter (default = 0.42).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_MAX_GVEC_EXP",
+ "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 235,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL",
- "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no\nconsistent xc energy available. To still get an energy expression, see ENERGY below",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_ENERGY",
- "description": "How to determine the total energy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_MAX_STEP",
+ "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP",
- "sub_section": "/packages/28/section_definitions/234",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 236,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC",
- "description": "parameters needed calculate the xc potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_DENSITY_CUTOFF",
- "description": "The cutoff on the density used by the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_METHOD",
+ "description": "Mixing method to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205742,10 +205430,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_DENSITY_SMOOTH_CUTOFF_RANGE",
- "description": "Parameter for the smoothing procedure inxc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_N_SIMPLE_MIX",
+ "description": "Number of kerker damping iterations before starting other mixing procedures",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205754,10 +205442,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_FUNCTIONAL_ROUTINE",
- "description": "Select the code for xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_NBUFFER",
+ "description": "Number of previous steps stored for the actual mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205766,10 +205454,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_GRADIENT_CUTOFF",
- "description": "The cutoff on the gradient of the density used by the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_NMIXING",
+ "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205778,89 +205466,91 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_TAU_CUTOFF",
- "description": "The cutoff on tau used by the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_NSKIP",
+ "description": "Number of initial iteration for which the mixing is skipped",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING",
- "sub_section": "/packages/28/section_definitions/172",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF",
- "sub_section": "/packages/28/section_definitions/180",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/184",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_PULAY_ALPHA",
+ "description": "Fraction of new density to be added to the Pulay expansion",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION",
- "sub_section": "/packages/28/section_definitions/202",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_PULAY_BETA",
+ "description": "Fraction of residual contribution to be added to Pulay expansion",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL",
- "sub_section": "/packages/28/section_definitions/232",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_R_FACTOR",
+ "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID",
- "sub_section": "/packages/28/section_definitions/233",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_REGULARIZATION",
+ "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/235",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MIXING_SECTION_PARAMETERS",
+ "description": "Controls the activation of the mixing procedure",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 237,
+ "m_parent_index": 162,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT",
- "description": "parameters needed to set up the Time Dependent Density Functional PT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OT",
+ "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_CONVERGENCE",
- "description": "The convergence of the eigenvalues",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ALGORITHM",
+ "description": "Algorithm to be used for OT",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205871,8 +205561,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_DIAG_METHOD",
- "description": "Diagonalization method used in tddfpt",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_ADAPTIVE_SIGMA",
+ "description": "Enable adaptive curvature estimation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205883,8 +205573,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_INVERT_S",
- "description": "use the inverse of the overlap matrix",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_BETA",
+ "description": "Underrelaxation for the broyden mixer",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205895,8 +205585,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_KERNEL",
- "description": "compute the kernel (debug purpose only)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_ENABLE_FLIP",
+ "description": "Ensure positive definite update",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205907,8 +205597,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_LSD_SINGLETS",
- "description": "compute singlets using lsd vxc kernel",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_ETA",
+ "description": "Dampening of estimated energy curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205919,8 +205609,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_MAX_KV",
- "description": "maximal number of Krylov space vectors",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_FORGET_HISTORY",
+ "description": "Forget history on bad approximation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205931,8 +205621,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_NEV",
- "description": "number of excitations to calculate",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_GAMMA",
+ "description": "Backtracking parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205943,8 +205633,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_NLUMO",
- "description": "number of additional unoccupied orbitals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_OMEGA",
+ "description": "Growth limit of curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205955,8 +205645,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_NREORTHO",
- "description": "number of reorthogonalization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_SIGMA_DECREASE",
+ "description": "Reduction of curvature on bad approximation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205967,8 +205657,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_OE_CORR",
- "description": "Which type of orbital eigenvalue correction to use\\n(to yield better HOMO-LUMO\nenergies)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_SIGMA_MIN",
+ "description": "Minimum adaptive curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205979,8 +205669,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_PRECONDITIONER",
- "description": "use the preconditioner (only for Davidson)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_BROYDEN_SIGMA",
+ "description": "Curvature of energy functional.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -205991,8 +205681,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_RES_ETYPE",
- "description": "(singlets/triplets) for restricted calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ENERGIES",
+ "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206003,47 +205693,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_RESTARTS",
- "description": "maximal number subspace search restarts",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ENERGY_GAP",
+ "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_SIC",
- "sub_section": "/packages/28/section_definitions/171",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC",
- "sub_section": "/packages/28/section_definitions/236",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 238,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TRANSPORT",
- "description": "Specifies the parameters for transport, sets parameters for the OMEN code, see also http://www.nano-tcad.ethz.ch/",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_BANDWIDTH",
- "description": "The number of neighboring unit cells that one unit cell interacts with.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC_FILTER_MATRIX",
+ "description": "Sets the threshold for filtering the matrices.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206052,10 +205715,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_COLZERO_THRESHOLD",
- "description": "The smallest number that is not zero in the full diagonalization part.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC_QUICK_EXIT",
+ "description": "Only one extra refinement iteration is done when the norm is below this value.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206064,10 +205727,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_CORES_PER_NODE",
- "description": "Number of cores per node.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC_SWITCH",
+ "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206076,10 +205739,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_DENSITY_MATRIX_CONSTRUCTION_METHOD",
- "description": "Method used for constructing the density matrix",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_IRAC",
+ "description": "Targeted accuracy during the refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206088,10 +205751,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_ENERGY_INTERVAL",
- "description": "Average distance for big intervals in energy vector.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_EPS_TAYLOR",
+ "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206100,10 +205763,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_DECAY",
- "description": "The smallest imaginary part that a decaying eigenvalue may have not to be\nconsidered as propagating.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_GOLD_TARGET",
+ "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206112,10 +205775,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_EIGVAL_DEGEN",
- "description": "Filter for degenerate bands in the injection vector.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_IRAC_DEGREE",
+ "description": "The refinement polynomial degree (2, 3 or 4).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206124,10 +205787,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_LIMIT",
- "description": "The smallest eigenvalue that is kept.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_LINESEARCH",
+ "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206136,10 +205799,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_MU",
- "description": "Accuracy to which the Fermi level should be determined.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MAX_IRAC",
+ "description": "Maximum allowed refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206148,10 +205811,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_SINGULARITY_CURVATURES",
- "description": "Filter for degenerate bands in the bandstructure.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MAX_TAYLOR",
+ "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206160,10 +205823,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_MIN_INTERVAL",
- "description": "Smallest enery distance in energy vector.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MINIMIZER",
+ "description": "Minimizer to be used with the OT method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206172,10 +205835,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_ABSCISSAE",
- "description": "The number of abscissae per integration interval on the real axis.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MIXED_PRECISION",
+ "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206184,10 +205847,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_CELLS",
- "description": "The number of unit cells.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_N_HISTORY_VEC",
+ "description": "Number of history vectors to be used with DIIS or BROYDEN",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206196,10 +205859,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_DOF",
- "description": "Number of degrees of freedom for the contact unit cell.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_NONDIAG_ENERGY_STRENGTH",
+ "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206208,10 +205871,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_KPOINTS",
- "description": "The number of k points for determination of the singularities.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_NONDIAG_ENERGY",
+ "description": "Add a non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206220,10 +205883,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_NUM_CONTACTS",
- "description": "The number of contacts.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_OCCUPATION_PRECONDITIONER",
+ "description": "Preconditioner with the occupation numbers (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206232,10 +205895,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_NUM_INTERVAL",
- "description": "Max number of energy points per small interval.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ON_THE_FLY_LOC",
+ "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206244,10 +205907,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_TASKS_PER_POINT",
- "description": "Number of tasks per energy point.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ORTHO_IRAC",
+ "description": "The orthogonality method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206256,31 +205919,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_TEMPERATURE",
- "description": "Temperature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_PRECOND_SOLVER",
+ "description": "How the preconditioner is applied to the residual.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 239,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_LOCALIZE",
- "description": "Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_CRAZY_SCALE",
- "description": "scale angles",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206289,10 +205943,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_CRAZY_USE_DIAG",
- "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ROTATION",
+ "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206301,10 +205955,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_ENERGY_RANGE",
- "description": "Select the orbitals to be localized within the given energy range.This type of\nselection cannot be added on top of the selection through a LIST. It reads to\nreals that are lower and higher boundaries of the energy range.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_SAFE_DIIS",
+ "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206313,10 +205967,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_EPS_LOCALIZATION",
- "description": "Tolerance used in the convergence criterium of the localization methods.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_SCP_NDDO",
+ "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206325,10 +205979,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_EPS_OCCUPATION",
- "description": "Tolerance in the occupation number to select only fully occupied orbitals for the\nrotation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_SECTION_PARAMETERS",
+ "description": "controls the activation of the ot method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206337,22 +205991,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_JACOBI_FALLBACK",
- "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations\nmethod.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_STEPSIZE",
+ "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 163,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OUTER_SCF",
+ "description": "parameters controlling the outer SCF loop",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LIST_UNOCCUPIED",
- "description": "Indexes of the unoccupied states to be localized, up to now only valid in\ncombination with GPW. This keyword has to be present if unoccupied states should\nbe localized. This keyword can be repeated several times(useful if you have to\nspecify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_BISECT_TRUST_COUNT",
+ "description": "Maximum number of times the same point will be used in bisection, a small number\nguards against the effect of wrongly converged states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206361,10 +206024,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LIST",
- "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_DIIS_BUFFER_LENGTH",
+ "description": "Maximum number of DIIS vectors used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206373,70 +206036,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LOCHOMO_RESTART_FILE_NAME",
- "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor occupied states",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LOCLUMO_RESTART_FILE_NAME",
- "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor unoccupied states",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_MAX_CRAZY_ANGLE",
- "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but\nmore stable).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_MAX_ITER",
- "description": "Maximum number of iterations used for localization methods",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_METHOD",
- "description": "Method of optimization if any",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_MIN_OR_MAX",
- "description": "Requires the maximization of the spread of the wfn",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_EPS_SCF",
+ "description": "The target gradient of the outer scf variables. Notice that the EPS_SCF of the\ninner loop also determines the value that can be reached in the outer loop,\ntypically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner\nloop.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206445,10 +206048,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_OPERATOR",
- "description": "Type of opertator which defines the spread functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_EXTRAPOLATION_ORDER",
+ "description": "Number of past states used in the extrapolation of the variables during e.g. MD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206457,10 +206060,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_OUT_ITER_EACH",
- "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance\nvalue is printed out",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_MAX_SCF",
+ "description": "The maximum number of outer loops",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206469,10 +206072,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_RESTART",
- "description": "Restart the localization from a set of orbitals read from a localization restart\nfile.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_OPTIMIZER",
+ "description": "Method used to bring the outer loop to a stationary point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206481,10 +206084,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_SECTION_PARAMETERS",
- "description": "controls the activation of the MOS localization procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_SECTION_PARAMETERS",
+ "description": "controls the activation of the outer SCF loop",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206493,10 +206096,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_STATES",
- "description": "Which states to localize, LUMO up to now only available in GPW",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_STEP_SIZE",
+ "description": "The initial step_size used in the optimizer (currently steepest descent).Note that\nin cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be\nnegative",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206505,10 +206108,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_USE_HISTORY",
- "description": "Generate an improved initial guess based on a history of results, which is useful\nduring MD.Will only work if the number of states to be localized remains constant.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OUTER_SCF_TYPE",
+ "description": "Specifies which kind of outer SCF should be employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206519,17 +206122,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 240,
+ "m_parent_index": 164,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON",
- "description": "Settings for DAVIDSON",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_SMEAR",
+ "description": "Define the smearing of the MO occupation numbers",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_CONV_MOS_PERCENT",
- "description": "Minimal percent of MOS that have to converge within the Davidson loop before the\nSCF iteration is completed and a new Hamiltonian is computed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_ELECTRONIC_TEMPERATURE",
+ "description": "Electronic temperature in the case of Fermi-Dirac smearing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206540,8 +206143,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_ENERGY_GAP",
- "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (0.001 doing normally fine). For the\nother preconditioners, making this value larger (0.2) will tame the preconditioner\nin case of poor initial guesses.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_EPS_FERMI_DIRAC",
+ "description": "Accuracy checks on occupation numbers use this as a tolerance",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206552,8 +206155,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_FIRST_PREC",
- "description": "First SCF iteration at which a Preconditioner is employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_FIXED_MAGNETIC_MOMENT",
+ "description": "Imposed difference between the numbers of electrons of spin up and spin down: m =\nn(up) - n(down). A negative value (default) allows for a change of the magnetic\nmoment. -1 specifically keeps an integer number of spin up and spin down\nelectrons.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206564,8 +206167,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_NEW_PREC_EACH",
- "description": "Number of SCF iterations after which a new Preconditioner is computed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_LIST",
+ "description": "A list of fractional occupations to use. Must match the number of states and sum\nup to the correct number of electrons",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206576,8 +206179,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_PRECOND_SOLVER",
- "description": "How the preconditioner is applied to the residual.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_METHOD",
+ "description": "Smearing method to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206588,8 +206191,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_SECTION_PARAMETERS",
+ "description": "Controls the activation of smearing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206600,8 +206203,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_SPARSE_MOS",
- "description": "Use MOS as sparse matrix and avoid as much as possible multiplications with full\nmatrices",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SMEAR_WINDOW_SIZE",
+ "description": "Size of the energy window centred at the Fermi level",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206612,17 +206215,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 241,
+ "m_parent_index": 165,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
- "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF",
+ "description": "parameters needed perform an scf run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_ALPHA",
- "description": "Fraction of new density to be included",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ADDED_MOS",
+ "description": "Number of additional MOS added for each spin",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206633,8 +206236,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BETA",
- "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_CHOLESKY",
+ "description": "If the cholesky method should be used for computing the inverse of S, and in this\ncase calling which Lapack routines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206645,8 +206248,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_W0",
- "description": "w0 parameter used in Broyden mixing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_DIIS",
+ "description": "Threshold on the convergence to start using DIAG/DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206657,8 +206260,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WMAX",
- "description": "Settings for BROY_WMAX",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_EIGVAL",
+ "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206669,8 +206272,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WREF",
- "description": "Settings for BROY_WREF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_LUMO",
+ "description": "target accuracy of the computation of the lumo energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206681,8 +206284,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_GVEC_EXP",
- "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_SCF_HISTORY",
+ "description": "target accuracy for the scf convergence after the history pipeline is filled",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206693,8 +206296,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_STEP",
- "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_EPS_SCF",
+ "description": "target accuracy for the scf convergence",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206705,8 +206308,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_METHOD",
- "description": "Mixing method to be applied",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_LEVEL_SHIFT",
+ "description": "Use level shifting to improve convergence",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206717,8 +206320,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_N_SIMPLE_MIX",
- "description": "Number of kerker damping iterations before starting other mixing procedures",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_DIIS",
+ "description": "Maximum number of DIIS vectors to be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206729,8 +206332,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NBUFFER",
- "description": "Number of previous steps stored for the actual mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_ITER_LUMO",
+ "description": "The maximum number of iteration for the lumo computation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206741,8 +206344,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NMIXING",
- "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_SCF_HISTORY",
+ "description": "Maximum number of SCF iterations after the history pipeline is filled",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206753,8 +206356,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NSKIP",
- "description": "Number of initial iteration for which the mixing is skipped",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_MAX_SCF",
+ "description": "Maximum number of SCF iteration to be performed for one optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206765,8 +206368,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_ALPHA",
- "description": "Fraction of new density to be added to the Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_NCOL_BLOCK",
+ "description": "Sets the number of columns in a scalapack block",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206777,8 +206380,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_BETA",
- "description": "Fraction of residual contribution to be added to Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_NROW_BLOCK",
+ "description": "sets the number of rows in a scalapack block",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206789,8 +206392,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_R_FACTOR",
- "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ROKS_F",
+ "description": "Allows to define the parameter f for the general ROKS scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206801,8 +206404,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_REGULARIZATION",
- "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ROKS_PARAMETERS",
+ "description": "Allows to define all parameters for the high-spin ROKS scheme explicitly. The full\nset of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206813,29 +206416,83 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_SECTION_PARAMETERS",
- "description": "Controls the activation of the mixing procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_ROKS_SCHEME",
+ "description": "Selects the ROKS scheme when ROKS is applied.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_SCF_GUESS",
+ "description": "Change the initial guess for the wavefunction.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION",
+ "sub_section": "/packages/30/section_definitions/160",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_MIXING",
+ "sub_section": "/packages/30/section_definitions/161",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OT",
+ "sub_section": "/packages/30/section_definitions/162",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_OUTER_SCF",
+ "sub_section": "/packages/30/section_definitions/163",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF_SMEAR",
+ "sub_section": "/packages/30/section_definitions/164",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 242,
+ "m_parent_index": 166,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
- "description": "Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ADAPT_SCF",
- "description": "Required density matrix accuracy as compared to current SCF convergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206846,8 +206503,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ENE",
- "description": "Required energy accuracy for convergence of subspace diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206858,8 +206515,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_SKIP_SUB_DIAG",
- "description": "Level of convergence to be reached before starting the internal loop of subspace\nrotations. Above this threshold only the outer diagonalization method is used. If\nnegative the subspace rotation is started at the first iteration",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206870,8 +206527,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MAX_ITER",
- "description": "Maximum number of iterations for the SCF inner loop",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206882,39 +206539,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_SECTION_PARAMETERS",
- "description": "controls the activation of inner SCF loop to refine occupations in MOS subspace",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
- "sub_section": "/packages/28/section_definitions/241",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 243,
+ "m_parent_index": 167,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV",
- "description": "Settings for KRYLOV",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER",
+ "description": "Defines the center of the sphere.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_CHECK_MOS_CONV",
- "description": "This requires to check the convergence of MOS also when standard diagonalization\nsteps are performed, if the block krylov approach is active.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_ATOM_LIST",
+ "description": "Defines a list of atoms to define the center of the sphere",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206925,8 +206572,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_EPS_KRYLOV",
- "description": "Convergence criterion for the MOs",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_FIXED",
+ "description": "Specify if the center of the sphere should be fixed or allowed to move",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206937,8 +206584,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_EPS_STD_DIAG",
- "description": "Level of convergence to be reached before starting the Lanczos procedure. Above\nthis threshold a standard diagonalization method is used. If negative Lanczos is\nstarted at the first iteration",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_WEIGHT_TYPE",
+ "description": "Defines the weight used to define the center of the sphere (if ATOM_LIST is\nprovided)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206949,41 +206596,60 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_NBLOCK",
- "description": "Size of the block of vectors refined simultaneously by the Lanczos procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER_XYZ",
+ "description": "Coordinates of the center of the sphere",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 168,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE",
+ "description": "Treats the implicit solvent environment like a sphere",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_NKRYLOV",
- "description": "Dimension of the Krylov space used for the Lanczos refinement",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_SPHERE_RADIUS",
+ "description": "Value of the spherical cavity in the dielectric medium",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE_CENTER",
+ "sub_section": "/packages/30/section_definitions/167",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 244,
+ "m_parent_index": 169,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT",
- "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF",
+ "description": "Adds an implicit solvation model to the DFT calculation. Know also as Self Consistent Reaction Field.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ALGORITHM",
- "description": "Algorithm to be used for OT",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_EPS_OUT",
+ "description": "Value of the dielectric constant outside the sphere",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -206994,20 +206660,47 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SCRF_LMAX",
+ "description": "Maximum value of L used in the multipole expansion",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/166",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF_SPHERE",
+ "sub_section": "/packages/30/section_definitions/168",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 170,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SIC",
+ "description": "parameters for the self interaction correction",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_ORBITAL_SET",
+ "description": "Type of orbitals treated with the SIC",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207016,10 +206709,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_SIC_METHOD",
+ "description": "Method used to remove the self interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207028,10 +206721,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_SIC_SCALING_A",
+ "description": "Scaling of the coulomb term in sic [experimental]",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207040,22 +206733,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SIC_SIC_SCALING_B",
+ "description": "Scaling of the xc term in sic [experimental]",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 171,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_SIC",
+ "description": "parameters for the self interaction correction",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_ORBITAL_SET",
+ "description": "Type of orbitals treated with the SIC",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207064,10 +206766,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_SIC_METHOD",
+ "description": "Method used to remove the self interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207076,10 +206778,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_DECREASE",
- "description": "Reduction of curvature on bad approximation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_SIC_SCALING_A",
+ "description": "Scaling of the coulomb term in sic [experimental]",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207088,22 +206790,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_SIC_SIC_SCALING_B",
+ "description": "Scaling of the xc term in sic [experimental]",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 172,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING",
+ "description": "Parameters for self interation corrected hybrid functionals",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_FUNCTIONAL_MODEL",
+ "description": "Which model for the coupling constant integration should be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207112,10 +206823,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ENERGIES",
- "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_FUNCTIONAL_TYPE",
+ "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions\nin XC and HF).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207124,10 +206835,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ENERGY_GAP",
- "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_LAMBDA",
+ "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207136,22 +206847,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC_FILTER_MATRIX",
- "description": "Sets the threshold for filtering the matrices.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING_OMEGA",
+ "description": "Long-range parameter",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 173,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO",
+ "description": "Controls the printing basic info about hf method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC_QUICK_EXIT",
- "description": "Only one extra refinement iteration is done when the norm is below this value.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207160,10 +206880,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC_SWITCH",
- "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207172,10 +206892,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC",
- "description": "Targeted accuracy during the refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207184,10 +206904,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_TAYLOR",
- "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207196,22 +206916,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_GOLD_TARGET",
- "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 174,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI",
+ "description": "All parameters needed in a HFX RI calculation",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_IRAC_DEGREE",
- "description": "The refinement polynomial degree (2, 3 or 4).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI_EPS_OPTIMIZATION",
+ "description": "Accuracy of iterative RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207220,10 +206949,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_LINESEARCH",
- "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI_EPS_SCREENING",
+ "description": "Accuracy of geminal integral evaluation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207232,22 +206961,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI_MAX_ITER",
+ "description": "Maximum number of iteration in RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 175,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL",
+ "description": "Sets up interaction potential if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MAX_TAYLOR",
- "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
+ "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207256,10 +206994,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MINIMIZER",
- "description": "Minimizer to be used with the OT method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_OMEGA",
+ "description": "Parameter for short/longrange interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207268,10 +207006,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MIXED_PRECISION",
- "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207280,10 +207018,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_N_HISTORY_VEC",
- "description": "Number of history vectors to be used with DIIS or BROYDEN",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
+ "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207292,10 +207030,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY_STRENGTH",
- "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
+ "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207304,10 +207042,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY",
- "description": "Add a non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
+ "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207316,22 +207054,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_OCCUPATION_PRECONDITIONER",
- "description": "Preconditioner with the occupation numbers (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
+ "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 176,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE",
+ "description": "Parameters influencing the load balancing of the HF",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ON_THE_FLY_LOC",
- "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE_BLOCK_SIZE",
+ "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207340,10 +207087,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE_NBINS",
+ "description": "Number of bins per process used to group atom quartets.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207352,22 +207099,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_PRECOND_SOLVER",
- "description": "How the preconditioner is applied to the residual.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE_RANDOMIZE",
+ "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 177,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY",
+ "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_EPS_STORAGE_SCALING",
+ "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207376,10 +207132,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ROTATION",
- "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_MAX_DISK_SPACE",
+ "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207388,10 +207144,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_SAFE_DIIS",
- "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207400,10 +207156,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_SCP_NDDO",
- "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_STORAGE_LOCATION",
+ "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207412,22 +207168,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_SECTION_PARAMETERS",
- "description": "controls the activation of the ot method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY_TREAT_FORCES_IN_CORE",
+ "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 178,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PERIODIC",
+ "description": "Sets up periodic boundary condition parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_STEPSIZE",
- "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PERIODIC_NUMBER_OF_SHELLS",
+ "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207438,17 +207203,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 245,
+ "m_parent_index": 179,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION",
- "description": "Set up type and parameters for Kohn-Sham matrix diagonalization.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING",
+ "description": "Sets up screening parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_ALGORITHM",
- "description": "Algorithm to be used for diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_EPS_SCHWARZ_FORCES",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207459,8 +207224,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_EPS_ADAPT",
- "description": "Required accuracy in iterative diagonalization as compared to current SCF\nconvergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_EPS_SCHWARZ",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207471,8 +207236,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_EPS_ITER",
- "description": "Required accuracy in iterative diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
+ "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207483,8 +207248,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_EPS_JACOBI",
- "description": "Below this threshold value for the SCF convergence the pseudo-diagonalization\nmethod using Jacobi rotations is activated. This method is much faster than a real\ndiagonalization and it is even speeding up while achieving full\nconvergence.However, it needs a pre-converged wavefunction obtained by at least\none real diagonalization which is further optimized while keeping the original\neigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be\nuseful to speed up calculations for large systems e.g. using a semi-empirical\nmethod.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_SCREEN_ON_INITIAL_P",
+ "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207495,8 +207260,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_JACOBI_THRESHOLD",
- "description": "Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING_SCREEN_P_FORCES",
+ "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 180,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF",
+ "description": "Sets up the Hartree-Fock parameters if requested",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_FRACTION",
+ "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207505,10 +207291,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_MAX_ITER",
- "description": "Maximum number of iterations in iterative diagonalization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PW_HFX_BLOCKSIZE",
+ "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207517,10 +207303,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_SECTION_PARAMETERS",
- "description": "controls the activation of the diagonalization method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PW_HFX",
+ "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_TREAT_LSD_IN_CORE",
+ "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207533,49 +207331,73 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON",
- "sub_section": "/packages/28/section_definitions/240",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HF_INFO",
+ "sub_section": "/packages/30/section_definitions/173",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
- "sub_section": "/packages/28/section_definitions/242",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_HFX_RI",
+ "sub_section": "/packages/30/section_definitions/174",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV",
- "sub_section": "/packages/28/section_definitions/243",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/175",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT",
- "sub_section": "/packages/28/section_definitions/244",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_LOAD_BALANCE",
+ "sub_section": "/packages/30/section_definitions/176",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_MEMORY",
+ "sub_section": "/packages/30/section_definitions/177",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/178",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF_SCREENING",
+ "sub_section": "/packages/30/section_definitions/179",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 246,
+ "m_parent_index": 181,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_MIXING",
- "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL",
+ "description": "Information on the non local dispersion functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_ALPHA",
- "description": "Fraction of new density to be included",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_CUTOFF",
+ "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional\n[Ry].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207586,8 +207408,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BETA",
- "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_KERNEL_FILE_NAME",
+ "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL\nand LMKLL andrVV10_kernel_table.dat is for rVV10.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207598,8 +207420,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BROY_W0",
- "description": "w0 parameter used in Broyden mixing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_PARAMETERS",
+ "description": "Parameters b and C of the rVV10 functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207610,8 +207432,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BROY_WMAX",
- "description": "Settings for BROY_WMAX",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_TYPE",
+ "description": "Type of functional (the corresponding kernel data file should be selected).Allows\nfor common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207622,104 +207444,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BROY_WREF",
- "description": "Settings for BROY_WREF",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_MAX_GVEC_EXP",
- "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_MAX_STEP",
- "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_METHOD",
- "description": "Mixing method to be applied",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_N_SIMPLE_MIX",
- "description": "Number of kerker damping iterations before starting other mixing procedures",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_NBUFFER",
- "description": "Number of previous steps stored for the actual mixing scheme",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_NMIXING",
- "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_NSKIP",
- "description": "Number of initial iteration for which the mixing is skipped",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL_VERBOSE_OUTPUT",
+ "description": "Extensive output for non local functionals",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 182,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
+ "description": "Controls the printing of some info about DFTD contributions",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_PULAY_ALPHA",
- "description": "Fraction of new density to be added to the Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207728,10 +207475,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_PULAY_BETA",
- "description": "Fraction of residual contribution to be added to Pulay expansion",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207740,10 +207487,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_R_FACTOR",
- "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207752,10 +207499,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_REGULARIZATION",
- "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207764,10 +207511,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_SECTION_PARAMETERS",
- "description": "Controls the activation of the mixing procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207778,17 +207525,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 247,
+ "m_parent_index": 183,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OT",
- "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
+ "description": "Information on the pair potential to calculate dispersion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ALGORITHM",
- "description": "Algorithm to be used for OT",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOM_COORDINATION_NUMBERS",
+ "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207799,8 +207546,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOMPARM",
+ "description": "Specifies parameters for atom types (in atomic units). If not provided default\nparameters are used (DFT-D2).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207811,8 +207558,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_CALCULATE_C9_TERM",
+ "description": "Calculate C9 terms in DFT-D3 model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207823,8 +207570,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3_SCALING",
+ "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if\nset to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and\nsets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207835,8 +207582,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3BJ_SCALING",
+ "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ)\nmethod, if set to zero CP2K attempts to guess the xc functional from\nREFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207847,8 +207594,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EPS_CN",
+ "description": "Cutoff value for coordination number function (DFT-D3 method)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207859,8 +207606,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
+ "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207871,8 +207618,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_KIND_COORDINATION_NUMBERS",
+ "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207883,8 +207630,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_SIGMA_DECREASE",
- "description": "Reduction of curvature on bad approximation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_LONG_RANGE_CORRECTION",
+ "description": "Calculate a long range correction to the DFT-D3 model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207895,8 +207642,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PARAMETER_FILE_NAME",
+ "description": "Name of the parameter file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207907,8 +207654,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_R_CUTOFF",
+ "description": "Range of potential. The cutoff will be 2 times this value",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207919,8 +207666,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ENERGIES",
- "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_C9_TERM",
+ "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207931,8 +207678,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ENERGY_GAP",
- "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_FUNCTIONAL",
+ "description": "Use parameters for this specific density functional. For available D3 and D3(BJ)\nparameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html,\nhttp://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207943,8 +207690,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC_FILTER_MATRIX",
- "description": "Sets the threshold for filtering the matrices.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_SCALING",
+ "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess\nthe xc functional that is in use and sets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207955,8 +207702,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC_QUICK_EXIT",
- "description": "Only one extra refinement iteration is done when the norm is below this value.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
+ "description": "Type of potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -207967,32 +207714,78 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC_SWITCH",
- "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_VERBOSE_OUTPUT",
+ "description": "Extensive output for the DFT-D2 and DFT-D3 models",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC",
- "description": "Targeted accuracy during the refinement iteration.",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
+ "sub_section": "/packages/30/section_definitions/182",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 184,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL",
+ "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Type of dispersion/vdW functional or potential to use",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_NON_LOCAL",
+ "sub_section": "/packages/30/section_definitions/181",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/183",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 185,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF",
+ "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_TAYLOR",
- "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF_EPS_CONV",
+ "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector\nequations have the form of a linear system of equations Ax=b, convergence is\nachieved when |Ax-b|<=EPS_CONV.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208001,34 +207794,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_GOLD_TARGET",
- "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF_MAX_ITER",
+ "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 186,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_DIRECT_CANONICAL",
+ "description": "Parameters influencing the direct canonical method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_IRAC_DEGREE",
- "description": "The refinement polynomial degree (2, 3 or 4).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_DIRECT_CANONICAL_BIG_SEND",
+ "description": "Send big messages between processes (useful for >48 processors).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 187,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
+ "description": "Parameters the interaction potential in computing the biel integrals",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_LINESEARCH",
- "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208037,10 +207848,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TRUNCATION_RADIUS",
+ "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when\ndoing truncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208049,22 +207860,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MAX_TAYLOR",
- "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TSHPSC_DATA",
+ "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the\nTShPSC G0",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 188,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO",
+ "description": "Controls the printing basic info about MP2 method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MINIMIZER",
- "description": "Minimizer to be used with the OT method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208073,10 +207893,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MIXED_PRECISION",
- "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208085,10 +207905,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_N_HISTORY_VEC",
- "description": "Number of history vectors to be used with DIIS or BROYDEN",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208097,10 +207917,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_NONDIAG_ENERGY_STRENGTH",
- "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208109,22 +207929,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_NONDIAG_ENERGY",
- "description": "Add a non-diagonal energy penalty (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 189,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS",
+ "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non- contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be\nspecified.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_OCCUPATION_PRECONDITIONER",
- "description": "Preconditioner with the occupation numbers (FD smearing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_BASIS_SIZE",
+ "description": "Specifies the size of the auxiliary basis set automatically generated as initial\nguess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and\nNUM_FUNC are not specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208133,10 +207962,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ON_THE_FLY_LOC",
- "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_I_REL",
+ "description": "Target accuracy in the relative deviation of the amplitudes calculated with and\nwithout RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208145,10 +207974,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_RI",
+ "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2\nenergy, DRI=ABS(E_MP2-E_RI-MP2).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208157,10 +207986,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_PRECOND_SOLVER",
- "description": "How the preconditioner is applied to the residual.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_EPS_DERIV",
+ "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are\ncalculated numerically. The change in the exponent a_i employed for the numerical\nevaluation is defined as h_i=EPS_DERIV*a_i.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208169,10 +207998,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_MAX_ITER",
+ "description": "Specifies the maximum number of steps in the RI basis optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208181,22 +208010,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ROTATION",
- "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS_NUM_FUNC",
+ "description": "Specifies the number of function, for each angular momentum (s, p, d ...),\nemployed in the automatically generated initial guess. This will be effective only\nif RI_AUX_BASIS_SET in the KIND section is not specified.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 190,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE",
+ "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_SAFE_DIIS",
- "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE_QUADRATURE_POINTS",
+ "description": "Number of quadrature points for the numerical integration in the RI-SOS-\nMP2-Laplace method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208205,10 +208043,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_SCP_NDDO",
- "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE_SIZE_INTEG_GROUP",
+ "description": "Group size for the integration in the Laplace method, that is the number of\nprocesses involved in the computation of each integration point. SIZE_INTEG_GROUP\nhas to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1)\nis automatic.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 191,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2",
+ "description": "Parameters influencing the RI MP2 method",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2_BLOCK_SIZE",
+ "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE\nreduces communication but requires more memory. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208217,10 +208076,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_SECTION_PARAMETERS",
- "description": "controls the activation of the ot method",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2_EPS_CANONICAL",
+ "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix\nhas to be calculated with a canonical reformulation based on the occupied\neigenvalues differences.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208229,10 +208088,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_STEPSIZE",
- "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2_FREE_HFX_BUFFER",
+ "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock\nexchange calculation. This will be effective only for gradients calculations,\nsince for the energy only case, the buffers are released by default. (Right now\ndebugging only).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208243,17 +208102,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 248,
+ "m_parent_index": 192,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF",
- "description": "parameters controlling the outer SCF loop",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
+ "description": "Controls the printing basic info about hf method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_BISECT_TRUST_COUNT",
- "description": "Maximum number of times the same point will be used in bisection, a small number\nguards against the effect of wrongly converged states.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208264,8 +208123,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_DIIS_BUFFER_LENGTH",
- "description": "Maximum number of DIIS vectors used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208276,8 +208135,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_EPS_SCF",
- "description": "The target gradient of the outer scf variables. Notice that the EPS_SCF of the\ninner loop also determines the value that can be reached in the outer loop,\ntypically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner\nloop.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208288,8 +208147,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_EXTRAPOLATION_ORDER",
- "description": "Number of past states used in the extrapolation of the variables during e.g. MD",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208300,32 +208159,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_MAX_SCF",
- "description": "The maximum number of outer loops",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_OPTIMIZER",
- "description": "Method used to bring the outer loop to a stationary point",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 193,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
+ "description": "All parameters needed in a HFX RI calculation",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_SECTION_PARAMETERS",
- "description": "controls the activation of the outer SCF loop",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_OPTIMIZATION",
+ "description": "Accuracy of iterative RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208334,10 +208190,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_STEP_SIZE",
- "description": "The initial step_size used in the optimizer (currently steepest descent).Note that\nin cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be\nnegative",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_SCREENING",
+ "description": "Accuracy of geminal integral evaluation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208346,10 +208202,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_TYPE",
- "description": "Specifies which kind of outer SCF should be employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_MAX_ITER",
+ "description": "Maximum number of iteration in RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208360,17 +208216,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 249,
+ "m_parent_index": 194,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR",
- "description": "Define the smearing of the MO occupation numbers",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
+ "description": "Sets up interaction potential if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_ELECTRONIC_TEMPERATURE",
- "description": "Electronic temperature in the case of Fermi-Dirac smearing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
+ "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208381,8 +208237,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_EPS_FERMI_DIRAC",
- "description": "Accuracy checks on occupation numbers use this as a tolerance",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
+ "description": "Parameter for short/longrange interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208393,8 +208249,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_FIXED_MAGNETIC_MOMENT",
- "description": "Imposed difference between the numbers of electrons of spin up and spin down: m =\nn(up) - n(down). A negative value (default) allows for a change of the magnetic\nmoment. -1 specifically keeps an integer number of spin up and spin down\nelectrons.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208405,8 +208261,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_LIST",
- "description": "A list of fractional occupations to use. Must match the number of states and sum\nup to the correct number of electrons",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
+ "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208417,8 +208273,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_METHOD",
- "description": "Smearing method to be applied",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
+ "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208429,8 +208285,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_SECTION_PARAMETERS",
- "description": "Controls the activation of smearing",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
+ "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208441,8 +208297,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_WINDOW_SIZE",
- "description": "Size of the energy window centred at the Fermi level",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
+ "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208453,17 +208309,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 250,
+ "m_parent_index": 195,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF",
- "description": "parameters needed perform an scf run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
+ "description": "Parameters influencing the load balancing of the HF",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ADDED_MOS",
- "description": "Number of additional MOS added for each spin",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_BLOCK_SIZE",
+ "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208474,8 +208330,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_CHOLESKY",
- "description": "If the cholesky method should be used for computing the inverse of S, and in this\ncase calling which Lapack routines",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_NBINS",
+ "description": "Number of bins per process used to group atom quartets.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208486,20 +208342,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_DIIS",
- "description": "Threshold on the convergence to start using DIAG/DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_RANDOMIZE",
+ "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 196,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
+ "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_EIGVAL",
- "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_EPS_STORAGE_SCALING",
+ "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208508,10 +208373,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_LUMO",
- "description": "target accuracy of the computation of the lumo energy",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_DISK_SPACE",
+ "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208520,10 +208385,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_SCF_HISTORY",
- "description": "target accuracy for the scf convergence after the history pipeline is filled",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208532,10 +208397,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_SCF",
- "description": "target accuracy for the scf convergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_STORAGE_LOCATION",
+ "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208544,34 +208409,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_LEVEL_SHIFT",
- "description": "Use level shifting to improve convergence",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_TREAT_FORCES_IN_CORE",
+ "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 197,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
+ "description": "Sets up periodic boundary condition parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_DIIS",
- "description": "Maximum number of DIIS vectors to be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC_NUMBER_OF_SHELLS",
+ "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 198,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
+ "description": "Sets up screening parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_ITER_LUMO",
- "description": "The maximum number of iteration for the lumo computation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ_FORCES",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208580,10 +208463,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_SCF_HISTORY",
- "description": "Maximum number of SCF iterations after the history pipeline is filled",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208592,10 +208475,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_SCF",
- "description": "Maximum number of SCF iteration to be performed for one optimization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
+ "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208604,10 +208487,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_NCOL_BLOCK",
- "description": "Sets the number of columns in a scalapack block",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_ON_INITIAL_P",
+ "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208616,22 +208499,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_NROW_BLOCK",
- "description": "sets the number of rows in a scalapack block",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_P_FORCES",
+ "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 199,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF",
+ "description": "Sets up the Hartree-Fock parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ROKS_F",
- "description": "Allows to define the parameter f for the general ROKS scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_FRACTION",
+ "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208640,10 +208532,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ROKS_PARAMETERS",
- "description": "Allows to define all parameters for the high-spin ROKS scheme explicitly. The full\nset of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX_BLOCKSIZE",
+ "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208652,10 +208544,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ROKS_SCHEME",
- "description": "Selects the ROKS scheme when ROKS is applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX",
+ "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208664,10 +208556,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SCF_GUESS",
- "description": "Change the initial guess for the wavefunction.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_TREAT_LSD_IN_CORE",
+ "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208680,57 +208572,73 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION",
- "sub_section": "/packages/28/section_definitions/245",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
+ "sub_section": "/packages/30/section_definitions/192",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_MIXING",
- "sub_section": "/packages/28/section_definitions/246",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
+ "sub_section": "/packages/30/section_definitions/193",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OT",
- "sub_section": "/packages/28/section_definitions/247",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/194",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF",
- "sub_section": "/packages/28/section_definitions/248",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
+ "sub_section": "/packages/30/section_definitions/195",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR",
- "sub_section": "/packages/28/section_definitions/249",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
+ "sub_section": "/packages/30/section_definitions/196",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/197",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
+ "sub_section": "/packages/30/section_definitions/198",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 251,
+ "m_parent_index": 200,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS",
- "description": "Sets the method of choice to calculate core-level excitation spectra. The occupied states from which we calculate the excitation should be specified. Localization of\nthe orbitals may be useful.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA",
+ "description": "Parameters influencing the RI RPA method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_ADDED_MOS",
- "description": "Number of additional MOS added spin up only",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_MINIMAX_QUADRATURE",
+ "description": "Use the Minimax quadrature scheme for performing the numerical integration.\nMaximum number of quadrature point limited to 20.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208741,8 +208649,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_ATOMS_LIST",
- "description": "Indexes of the atoms to be excitedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_MM_STYLE",
+ "description": "Matrix multiplication style for the Q matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208753,8 +208661,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_DIPOLE_FORM",
- "description": "Type of integral to get the oscillator strengths in the diipole approximation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_QUADRATURE_POINTS",
+ "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208765,20 +208673,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_EPS_ADDED",
- "description": "target accuracy incalculation of the added orbitals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_SIZE_FREQ_INTEG_GROUP",
+ "description": "Group size for frequency integration, that is the number of processes involved in\nthe computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a\nmultiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is\nautomatic.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF",
+ "sub_section": "/packages/30/section_definitions/199",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 201,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW",
+ "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_MAX_ITER_ADDED",
- "description": "maximum number of iteration in calculation of added orbitals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_CUTOFF",
+ "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208787,10 +208714,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_METHOD",
- "description": "Method to be used to calculate core-level excitation spectra",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_EPS_FILTER",
+ "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than\nEPS_GRID).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208799,10 +208726,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_NGAUSS",
- "description": "Number of gto's for the expansion of the stoof the type given by STATE_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_EPS_GRID",
+ "description": "Determines a threshold for the GPW based integration",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208811,10 +208738,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_RESTART",
- "description": "Restart the excited state if the restart file exists",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_PRINT_LEVEL",
+ "description": "How much output is written by the individual groups.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208823,10 +208750,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SECTION_PARAMETERS",
- "description": "controls the activation of core-level spectroscopy simulations",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW_REL_CUTOFF",
+ "description": "Determines the grid at which a Gaussian is mapped.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 202,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION",
+ "description": "Sets up the Wavefunction-based Correlation parameters if requested",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CALC_COND_NUM",
+ "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208835,10 +208783,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_STATE_SEARCH",
- "description": "# of states where to look for the one to be excited",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_COL_BLOCK",
+ "description": "Size of the column block used in the SCALAPACK block cyclic data\ndistribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup\nthe parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208847,10 +208795,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_STATE_TYPE",
- "description": "Type of the orbitas that are excited for the xas spectra calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_GROUP_SIZE",
+ "description": "Group size used in the computation of the integrals. Default is to use all\nprocessors (GROUP_SIZE=-1).A smaller group size (for example the node size), might\na better choice if the actual MP2 time is large compared to integral computation\ntime. This is usually the case if the total number of processors is not too large.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208859,10 +208807,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_WFN_RESTART_FILE_NAME",
- "description": "Root of the file names where to read the MOS fromwhich to restart the calculation\nof the core level excited states",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MEMORY",
+ "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208871,10 +208819,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XAS_CORE",
- "description": "Occupation of the core state in XAS calculation by TP_FLEX.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_METHOD",
+ "description": "Which method should be used to compute the MP2 energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208883,10 +208831,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XAS_TOT_EL",
- "description": "Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX.If\nnegative value, the number of electrons is set to GS number of electron minus the\namount subtracted from the core state",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_ROW_BLOCK",
+ "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default\nis (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix\nmultiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208895,10 +208843,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XES_CORE",
- "description": "Occupation of the core state in XES calculation by TP_VAL.The homo is emptied by\nthe same amount",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_SCALE_S",
+ "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208907,10 +208855,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XES_EMPTY_HOMO",
- "description": "Set the occupation of the HOMO in XES calculation by TP_VAL.The HOMO can be\nemptied or not, if the core is still full",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_SCALE_T",
+ "description": "Scaling factor of the triplet energy component (same spin, SS).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208923,33 +208871,89 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_LOCALIZE",
- "sub_section": "/packages/28/section_definitions/239",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_CPHF",
+ "sub_section": "/packages/30/section_definitions/185",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF",
- "sub_section": "/packages/28/section_definitions/250",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_DIRECT_CANONICAL",
+ "sub_section": "/packages/30/section_definitions/186",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/187",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_MP2_INFO",
+ "sub_section": "/packages/30/section_definitions/188",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_OPT_RI_BASIS",
+ "sub_section": "/packages/30/section_definitions/189",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_LAPLACE",
+ "sub_section": "/packages/30/section_definitions/190",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_MP2",
+ "sub_section": "/packages/30/section_definitions/191",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA",
+ "sub_section": "/packages/30/section_definitions/200",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_WFC_GPW",
+ "sub_section": "/packages/30/section_definitions/201",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 252,
+ "m_parent_index": 203,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING",
- "description": "Parameters for self interation corrected hybrid functionals",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
+ "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_FUNCTIONAL_MODEL",
- "description": "Which model for the coupling constant integration should be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_LAMBDA",
+ "description": "Defines the parameter of the adiabatic curve",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208960,8 +208964,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_FUNCTIONAL_TYPE",
- "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions\nin XC and HF).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_OMEGA",
+ "description": "Potential parameter in erf(omega*r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208972,8 +208976,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_LAMBDA",
- "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208984,8 +208988,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_OMEGA",
- "description": "Long-range parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -208996,17 +209000,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 253,
+ "m_parent_index": 204,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HF_INFO",
- "description": "Controls the printing basic info about hf method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR",
+ "description": "Uses the Becke 88 longrange exchange functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_OMEGA",
+ "description": "Potential parameter in erf(omega*r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209017,8 +209021,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209029,32 +209033,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209065,17 +209045,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 254,
+ "m_parent_index": 205,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HFX_RI",
- "description": "All parameters needed in a HFX RI calculation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88",
+ "description": "Uses the Becke 88 exchange functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HFX_RI_EPS_OPTIMIZATION",
- "description": "Accuracy of iterative RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209086,20 +209066,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HFX_RI_EPS_SCREENING",
- "description": "Accuracy of geminal integral evaluation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HFX_RI_MAX_ITER",
- "description": "Maximum number of iteration in RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209110,17 +209078,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 255,
+ "m_parent_index": 206,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL",
- "description": "Sets up interaction potential if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97",
+ "description": "Uses the Becke 97 exchange correlation functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
- "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_PARAMETRIZATION",
+ "description": "switches between the B97 and Grimme parametrization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209131,8 +209099,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209143,8 +209111,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_SCALE_X",
+ "description": "scales the exchange part of the functional, if -1 the default for the given\nparametrization is used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209155,8 +209123,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
- "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 207,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
+ "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_CUTOFF_RADIUS",
+ "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full\nrange potential will be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209165,10 +209154,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
- "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_GAMMA",
+ "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209177,10 +209166,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
- "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209189,10 +209178,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
- "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209203,17 +209192,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 256,
+ "m_parent_index": 208,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE",
- "description": "Parameters influencing the load balancing of the HF",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF",
+ "description": "Uses the BEEFvdW exchange functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE_BLOCK_SIZE",
- "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209224,20 +209213,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE_NBINS",
- "description": "Number of bins per process used to group atom quartets.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 209,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_CS1",
+ "description": "Uses the CS1 functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE_RANDOMIZE",
- "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_CS1_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209248,17 +209246,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 257,
+ "m_parent_index": 210,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_MEMORY",
- "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09",
+ "description": "Combination of three different exchange hole models",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_EPS_STORAGE_SCALING",
- "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209269,8 +209267,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_MAX_DISK_SPACE",
- "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_GAMMA",
+ "description": "Parameter for Becke Roussel hole",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209281,8 +209279,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209293,8 +209291,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_STORAGE_LOCATION",
- "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 211,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH",
+ "description": "Uses the HCTH class of functionals",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH_PARAMETER_SET",
+ "description": "Which version of the parameters should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209303,10 +209322,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_TREAT_FORCES_IN_CORE",
- "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209317,17 +209336,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 258,
+ "m_parent_index": 212,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_PERIODIC",
- "description": "Sets up periodic boundary condition parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA",
+ "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the\ncomputation of the kinetic energy in the Kim-Gordon method.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_PERIODIC_NUMBER_OF_SHELLS",
- "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA_FUNCTIONAL",
+ "description": "Which one of the KE_GGA functionals should be used",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209338,17 +209369,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 259,
+ "m_parent_index": 213,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_SCREENING",
- "description": "Sets up screening parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC",
+ "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_EPS_SCHWARZ_FORCES",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_FUNCTIONAL",
+ "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209359,8 +209390,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_EPS_SCHWARZ",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
+ "description": "parameters of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209371,8 +209402,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
- "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_SCALE",
+ "description": "scaling factors of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209383,20 +209414,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_SCREEN_ON_INITIAL_P",
- "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_SCREEN_P_FORCES",
- "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209407,17 +209426,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 260,
+ "m_parent_index": 214,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF",
- "description": "Sets up the Hartree-Fock parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
+ "description": "LDA exchange hole model in truncated coulomb potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_FRACTION",
- "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209428,8 +209447,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_PW_HFX_BLOCKSIZE",
- "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209440,99 +209459,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_PW_HFX",
- "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_TREAT_LSD_IN_CORE",
- "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HF_INFO",
- "sub_section": "/packages/28/section_definitions/253",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HFX_RI",
- "sub_section": "/packages/28/section_definitions/254",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/255",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE",
- "sub_section": "/packages/28/section_definitions/256",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_MEMORY",
- "sub_section": "/packages/28/section_definitions/257",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_PERIODIC",
- "sub_section": "/packages/28/section_definitions/258",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_SCREENING",
- "sub_section": "/packages/28/section_definitions/259",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 261,
+ "m_parent_index": 215,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL",
- "description": "Information on the non local dispersion functional",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC",
+ "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_CUTOFF",
- "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional\n[Ry].",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_FUNCTIONAL",
+ "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209543,8 +209492,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_KERNEL_FILE_NAME",
- "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL\nand LMKLL andrVV10_kernel_table.dat is for rVV10.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
+ "description": "parameters of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209555,8 +209504,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_PARAMETERS",
- "description": "Parameters b and C of the rVV10 functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_SCALE",
+ "description": "scaling factors of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209567,20 +209516,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_TYPE",
- "description": "Type of functional (the corresponding kernel data file should be selected).Allows\nfor common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_VERBOSE_OUTPUT",
- "description": "Extensive output for non local functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209591,17 +209528,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 262,
+ "m_parent_index": 216,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
- "description": "Controls the printing of some info about DFTD contributions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
+ "description": "Uses the LYP correlation functional in an adiabatic fashion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_LAMBDA",
+ "description": "Defines the parameter of the adiabatic curve.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209612,20 +209549,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 217,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP",
+ "description": "Uses the LYP functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209634,10 +209580,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 218,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX",
+ "description": "Uses the OPTX functional",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209646,10 +209613,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209660,17 +209627,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 263,
+ "m_parent_index": 219,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
- "description": "Information on the pair potential to calculate dispersion",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C",
+ "description": "Uses the P86C functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOM_COORDINATION_NUMBERS",
- "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209681,32 +209648,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOMPARM",
- "description": "Specifies parameters for atom types (in atomic units). If not provided default\nparameters are used (DFT-D2).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 220,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PADE",
+ "description": "Uses the PADE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_CALCULATE_C9_TERM",
- "description": "Calculate C9 terms in DFT-D3 model",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PADE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 221,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
+ "description": "PBE exchange hole model in trucanted coulomb potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3_SCALING",
- "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if\nset to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and\nsets the associated scaling parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209715,10 +209700,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3BJ_SCALING",
- "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ)\nmethod, if set to zero CP2K attempts to guess the xc functional from\nREFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209727,22 +209712,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EPS_CN",
- "description": "Cutoff value for coordination number function (DFT-D3 method)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 222,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE",
+ "description": "Uses the PBE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
- "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_PARAMETRIZATION",
+ "description": "switches between the different parametrizations of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209751,10 +209745,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_KIND_COORDINATION_NUMBERS",
- "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209763,10 +209757,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_LONG_RANGE_CORRECTION",
- "description": "Calculate a long range correction to the DFT-D3 model",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209775,22 +209769,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PARAMETER_FILE_NAME",
- "description": "Name of the parameter file, may include a path",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 223,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92",
+ "description": "Uses the PerdewWang correlation functional.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_R_CUTOFF",
- "description": "Range of potential. The cutoff will be 2 times this value",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
+ "description": "Which one of parametrizations should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209799,10 +209802,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_C9_TERM",
- "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92_SCALE",
+ "description": "Scaling of the energy functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209811,22 +209814,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_FUNCTIONAL",
- "description": "Use parameters for this specific density functional. For available D3 and D3(BJ)\nparameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html,\nhttp://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PW92_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 224,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81",
+ "description": "Uses the PZ functional.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_SCALING",
- "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess\nthe xc functional that is in use and sets the associated scaling parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
+ "description": "Which one of parametrizations should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209835,10 +209847,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
- "description": "Type of potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209847,80 +209859,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_VERBOSE_OUTPUT",
- "description": "Extensive output for the DFT-D2 and DFT-D3 models",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
- "sub_section": "/packages/28/section_definitions/262",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 264,
+ "m_parent_index": 225,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL",
- "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TFW",
+ "description": "Uses the TFW functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_POTENTIAL_TYPE",
- "description": "Type of dispersion/vdW functional or potential to use",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 226,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TF",
+ "description": "Uses the TF functional",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL",
- "sub_section": "/packages/28/section_definitions/261",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/263",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TF_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 265,
+ "m_parent_index": 227,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF",
- "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS",
+ "description": "Uses the TPSS functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF_EPS_CONV",
- "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector\nequations have the form of a linear system of equations Ax=b, convergence is\nachieved when |Ax-b|<=EPS_CONV.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209931,29 +209936,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF_MAX_ITER",
- "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 266,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_DIRECT_CANONICAL",
- "description": "Parameters influencing the direct canonical method",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_DIRECT_CANONICAL_BIG_SEND",
- "description": "Send big messages between processes (useful for >48 processors).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209964,17 +209960,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 267,
+ "m_parent_index": 228,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
- "description": "Parameters the interaction potential in computing the biel integrals",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN",
+ "description": "Uses the VWN functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN_FUNCTIONAL_TYPE",
+ "description": "Which version of the VWN functional should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209985,8 +209981,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TRUNCATION_RADIUS",
- "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when\ndoing truncated calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -209997,8 +209993,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TSHPSC_DATA",
- "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the\nTShPSC G0",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210009,17 +210005,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 268,
+ "m_parent_index": 229,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO",
- "description": "Controls the printing basic info about MP2 method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA",
+ "description": "Uses the XALPHA (SLATER) functional.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210030,8 +210026,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210042,20 +210038,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_XA",
+ "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 230,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA",
+ "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA_FUNCTIONAL",
+ "description": "Which one of the XGGA functionals should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210064,10 +210069,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210078,17 +210083,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 269,
+ "m_parent_index": 231,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS",
- "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non- contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be\nspecified.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE",
+ "description": "Uses the short range PBE functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_BASIS_SIZE",
- "description": "Specifies the size of the auxiliary basis set automatically generated as initial\nguess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and\nNUM_FUNC are not specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
+ "description": "screening parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210099,8 +210104,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_I_REL",
- "description": "Target accuracy in the relative deviation of the amplitudes calculated with and\nwithout RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
+ "description": "scales the exchange part of the original hole PBE-functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210111,8 +210116,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_RI",
- "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2\nenergy, DRI=ABS(E_MP2-E_RI-MP2).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210123,53 +210128,284 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_EPS_DERIV",
- "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are\ncalculated numerically. The change in the exponent a_i employed for the numerical\nevaluation is defined as h_i=EPS_DERIV*a_i.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 232,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL",
+ "description": "The xc functional to use",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_MAX_ITER",
- "description": "Specifies the maximum number of steps in the RI basis optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_SECTION_PARAMETERS",
+ "description": "Shortcut for the most common functional combinations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
+ "sub_section": "/packages/30/section_definitions/203",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR",
+ "sub_section": "/packages/30/section_definitions/204",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88",
+ "sub_section": "/packages/30/section_definitions/205",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE97",
+ "sub_section": "/packages/30/section_definitions/206",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
+ "sub_section": "/packages/30/section_definitions/207",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_NUM_FUNC",
- "description": "Specifies the number of function, for each angular momentum (s, p, d ...),\nemployed in the automatically generated initial guess. This will be effective only\nif RI_AUX_BASIS_SET in the KIND section is not specified.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BEEF",
+ "sub_section": "/packages/30/section_definitions/208",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_CS1",
+ "sub_section": "/packages/30/section_definitions/209",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_GV09",
+ "sub_section": "/packages/30/section_definitions/210",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_HCTH",
+ "sub_section": "/packages/30/section_definitions/211",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_GGA",
+ "sub_section": "/packages/30/section_definitions/212",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_KE_LIBXC",
+ "sub_section": "/packages/30/section_definitions/213",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
+ "sub_section": "/packages/30/section_definitions/214",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LIBXC",
+ "sub_section": "/packages/30/section_definitions/215",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/30/section_definitions/216",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_LYP",
+ "sub_section": "/packages/30/section_definitions/217",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_OPTX",
+ "sub_section": "/packages/30/section_definitions/218",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_P86C",
+ "sub_section": "/packages/30/section_definitions/219",
+ "repeats": true
+ },
+ {
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+ "sub_section": "/packages/30/section_definitions/220",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
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+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
+ "sub_section": "/packages/30/section_definitions/221",
+ "repeats": true
+ },
+ {
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+ "m_parent_sub_section": "sub_sections",
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+ "repeats": true
+ },
+ {
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+ "m_parent_index": 20,
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+ "sub_section": "/packages/30/section_definitions/223",
+ "repeats": true
+ },
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+ },
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+ },
+ {
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+ "sub_section": "/packages/30/section_definitions/226",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_TPSS",
+ "sub_section": "/packages/30/section_definitions/227",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_VWN",
+ "sub_section": "/packages/30/section_definitions/228",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 26,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA",
+ "sub_section": "/packages/30/section_definitions/229",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XGGA",
+ "sub_section": "/packages/30/section_definitions/230",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XWPBE",
+ "sub_section": "/packages/30/section_definitions/231",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 270,
+ "m_parent_index": 233,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE",
- "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID",
+ "description": "The xc parameters used when calculating the xc on the grid",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE_QUADRATURE_POINTS",
- "description": "Number of quadrature points for the numerical integration in the RI-SOS-\nMP2-Laplace method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID_USE_FINER_GRID",
+ "description": "Uses a finer grid only to calculate the xc",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210180,8 +210416,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE_SIZE_INTEG_GROUP",
- "description": "Group size for the integration in the Laplace method, that is the number of\nprocesses involved in the computation of each integration point. SIZE_INTEG_GROUP\nhas to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1)\nis automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID_XC_DERIV",
+ "description": "The method used to compute the derivatives",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID_XC_SMOOTH_RHO",
+ "description": "The density smoothing used for the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210192,17 +210440,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 271,
+ "m_parent_index": 234,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2",
- "description": "Parameters influencing the RI MP2 method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP",
+ "description": "Uses the SAOP potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2_BLOCK_SIZE",
- "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE\nreduces communication but requires more memory. The default (-1) is automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP_ALPHA",
+ "description": "Value of the alpha parameter (default = 1.19).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210213,8 +210461,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2_EPS_CANONICAL",
- "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix\nhas to be calculated with a canonical reformulation based on the occupied\neigenvalues differences.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP_BETA",
+ "description": "Value of the beta parameter (default = 0.01).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210225,8 +210473,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2_FREE_HFX_BUFFER",
- "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock\nexchange calculation. This will be effective only for gradients calculations,\nsince for the energy only case, the buffers are released by default. (Right now\ndebugging only).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP_K_RHO",
+ "description": "Value of the K_rho parameter (default = 0.42).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210237,29 +210485,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 272,
+ "m_parent_index": 235,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "description": "Controls the printing basic info about hf method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL",
+ "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no\nconsistent xc energy available. To still get an energy expression, see ENERGY below",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_ENERGY",
+ "description": "How to determine the total energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP",
+ "sub_section": "/packages/30/section_definitions/234",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 236,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC",
+ "description": "parameters needed calculate the xc potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_DENSITY_CUTOFF",
+ "description": "The cutoff on the density used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210268,10 +210535,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_DENSITY_SMOOTH_CUTOFF_RANGE",
+ "description": "Parameter for the smoothing procedure inxc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210280,10 +210547,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_FUNCTIONAL_ROUTINE",
+ "description": "Select the code for xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210292,76 +210559,101 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_GRADIENT_CUTOFF",
+ "description": "The cutoff on the gradient of the density used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 273,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
- "description": "All parameters needed in a HFX RI calculation",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_OPTIMIZATION",
- "description": "Accuracy of iterative RI fit",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_TAU_CUTOFF",
+ "description": "The cutoff on tau used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_ADIABATIC_RESCALING",
+ "sub_section": "/packages/30/section_definitions/172",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_SCREENING",
- "description": "Accuracy of geminal integral evaluation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_HF",
+ "sub_section": "/packages/30/section_definitions/180",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_MAX_ITER",
- "description": "Maximum number of iteration in RI fit",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_VDW_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/184",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION",
+ "sub_section": "/packages/30/section_definitions/202",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL",
+ "sub_section": "/packages/30/section_definitions/232",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_GRID",
+ "sub_section": "/packages/30/section_definitions/233",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/235",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 274,
+ "m_parent_index": 237,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
- "description": "Sets up interaction potential if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT",
+ "description": "parameters needed to set up the Time Dependent Density Functional PT",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
- "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_CONVERGENCE",
+ "description": "The convergence of the eigenvalues",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210372,8 +210664,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_DIAG_METHOD",
+ "description": "Diagonalization method used in tddfpt",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210384,8 +210676,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_INVERT_S",
+ "description": "use the inverse of the overlap matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210396,8 +210688,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
- "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_KERNEL",
+ "description": "compute the kernel (debug purpose only)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210408,8 +210700,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
- "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_LSD_SINGLETS",
+ "description": "compute singlets using lsd vxc kernel",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210420,8 +210712,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
- "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_MAX_KV",
+ "description": "maximal number of Krylov space vectors",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210432,29 +210724,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
- "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_NEV",
+ "description": "number of excitations to calculate",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 275,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
- "description": "Parameters influencing the load balancing of the HF",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_BLOCK_SIZE",
- "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_NLUMO",
+ "description": "number of additional unoccupied orbitals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210463,10 +210746,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_NBINS",
- "description": "Number of bins per process used to group atom quartets.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_NREORTHO",
+ "description": "number of reorthogonalization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210475,31 +210758,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_RANDOMIZE",
- "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_OE_CORR",
+ "description": "Which type of orbital eigenvalue correction to use\\n(to yield better HOMO-LUMO\nenergies)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 276,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
- "description": "Sets up memory parameters for the storage of the ERI's if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_EPS_STORAGE_SCALING",
- "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_PRECONDITIONER",
+ "description": "use the preconditioner (only for Davidson)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210508,10 +210782,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_DISK_SPACE",
- "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_RES_ETYPE",
+ "description": "(singlets/triplets) for restricted calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210520,76 +210794,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_MEMORY",
- "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_RESTARTS",
+ "description": "maximal number subspace search restarts",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_STORAGE_LOCATION",
- "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_SIC",
+ "sub_section": "/packages/30/section_definitions/171",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_TREAT_FORCES_IN_CORE",
- "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC",
+ "sub_section": "/packages/30/section_definitions/236",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 277,
+ "m_parent_index": 238,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
- "description": "Sets up periodic boundary condition parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TRANSPORT",
+ "description": "Specifies the parameters for transport, sets parameters for the OMEN code, see also http://www.nano-tcad.ethz.ch/",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC_NUMBER_OF_SHELLS",
- "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_BANDWIDTH",
+ "description": "The number of neighboring unit cells that one unit cell interacts with.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 278,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
- "description": "Sets up screening parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ_FORCES",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_COLZERO_THRESHOLD",
+ "description": "The smallest number that is not zero in the full diagonalization part.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210598,10 +210857,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ",
- "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_CORES_PER_NODE",
+ "description": "Number of cores per node.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210610,10 +210869,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
- "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_DENSITY_MATRIX_CONSTRUCTION_METHOD",
+ "description": "Method used for constructing the density matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210622,10 +210881,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_ON_INITIAL_P",
- "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_ENERGY_INTERVAL",
+ "description": "Average distance for big intervals in energy vector.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210634,31 +210893,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_P_FORCES",
- "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_DECAY",
+ "description": "The smallest imaginary part that a decaying eigenvalue may have not to be\nconsidered as propagating.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 279,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF",
- "description": "Sets up the Hartree-Fock parameters if requested",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_FRACTION",
- "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_EIGVAL_DEGEN",
+ "description": "Filter for degenerate bands in the injection vector.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210667,10 +210917,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX_BLOCKSIZE",
- "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_LIMIT",
+ "description": "The smallest eigenvalue that is kept.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210679,10 +210929,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX",
- "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_MU",
+ "description": "Accuracy to which the Fermi level should be determined.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210691,89 +210941,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_TREAT_LSD_IN_CORE",
- "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_EPS_SINGULARITY_CURVATURES",
+ "description": "Filter for degenerate bands in the bandstructure.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "sub_section": "/packages/28/section_definitions/272",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
- "sub_section": "/packages/28/section_definitions/273",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/274",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
- "sub_section": "/packages/28/section_definitions/275",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
- "sub_section": "/packages/28/section_definitions/276",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
- "sub_section": "/packages/28/section_definitions/277",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
- "sub_section": "/packages/28/section_definitions/278",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 280,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA",
- "description": "Parameters influencing the RI RPA method",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_MINIMAX_QUADRATURE",
- "description": "Use the Minimax quadrature scheme for performing the numerical integration.\nMaximum number of quadrature point limited to 20.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_MIN_INTERVAL",
+ "description": "Smallest enery distance in energy vector.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210782,10 +210965,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_MM_STYLE",
- "description": "Matrix multiplication style for the Q matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_ABSCISSAE",
+ "description": "The number of abscissae per integration interval on the real axis.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210794,10 +210977,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_QUADRATURE_POINTS",
- "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_CELLS",
+ "description": "The number of unit cells.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210806,41 +210989,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_SIZE_FREQ_INTEG_GROUP",
- "description": "Group size for frequency integration, that is the number of processes involved in\nthe computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a\nmultiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is\nautomatic.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_DOF",
+ "description": "Number of degrees of freedom for the contact unit cell.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF",
- "sub_section": "/packages/28/section_definitions/279",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 281,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW",
- "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_CUTOFF",
- "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_N_KPOINTS",
+ "description": "The number of k points for determination of the singularities.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210849,10 +211013,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_EPS_FILTER",
- "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than\nEPS_GRID).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_NUM_CONTACTS",
+ "description": "The number of contacts.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210861,10 +211025,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_EPS_GRID",
- "description": "Determines a threshold for the GPW based integration",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_NUM_INTERVAL",
+ "description": "Max number of energy points per small interval.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210873,10 +211037,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_PRINT_LEVEL",
- "description": "How much output is written by the individual groups.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_TASKS_PER_POINT",
+ "description": "Number of tasks per energy point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210885,10 +211049,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_REL_CUTOFF",
- "description": "Determines the grid at which a Gaussian is mapped.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_TEMPERATURE",
+ "description": "Temperature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210899,17 +211063,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 282,
+ "m_parent_index": 239,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION",
- "description": "Sets up the Wavefunction-based Correlation parameters if requested",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_LOCALIZE",
+ "description": "Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CALC_COND_NUM",
- "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_CRAZY_SCALE",
+ "description": "scale angles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210920,8 +211084,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_COL_BLOCK",
- "description": "Size of the column block used in the SCALAPACK block cyclic data\ndistribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup\nthe parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_CRAZY_USE_DIAG",
+ "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210932,8 +211096,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_GROUP_SIZE",
- "description": "Group size used in the computation of the integrals. Default is to use all\nprocessors (GROUP_SIZE=-1).A smaller group size (for example the node size), might\na better choice if the actual MP2 time is large compared to integral computation\ntime. This is usually the case if the total number of processors is not too large.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_ENERGY_RANGE",
+ "description": "Select the orbitals to be localized within the given energy range.This type of\nselection cannot be added on top of the selection through a LIST. It reads to\nreals that are lower and higher boundaries of the energy range.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210944,8 +211108,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MEMORY",
- "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_EPS_LOCALIZATION",
+ "description": "Tolerance used in the convergence criterium of the localization methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210956,8 +211120,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_METHOD",
- "description": "Which method should be used to compute the MP2 energy",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_EPS_OCCUPATION",
+ "description": "Tolerance in the occupation number to select only fully occupied orbitals for the\nrotation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210968,8 +211132,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_ROW_BLOCK",
- "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default\nis (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix\nmultiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_JACOBI_FALLBACK",
+ "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations\nmethod.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210980,8 +211144,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_SCALE_S",
- "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LIST_UNOCCUPIED",
+ "description": "Indexes of the unoccupied states to be localized, up to now only valid in\ncombination with GPW. This keyword has to be present if unoccupied states should\nbe localized. This keyword can be repeated several times(useful if you have to\nspecify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -210992,103 +211156,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_SCALE_T",
- "description": "Scaling factor of the triplet energy component (same spin, SS).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LIST",
+ "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF",
- "sub_section": "/packages/28/section_definitions/265",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_DIRECT_CANONICAL",
- "sub_section": "/packages/28/section_definitions/266",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/267",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO",
- "sub_section": "/packages/28/section_definitions/268",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS",
- "sub_section": "/packages/28/section_definitions/269",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE",
- "sub_section": "/packages/28/section_definitions/270",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2",
- "sub_section": "/packages/28/section_definitions/271",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA",
- "sub_section": "/packages/28/section_definitions/280",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW",
- "sub_section": "/packages/28/section_definitions/281",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 283,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
- "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LOCHOMO_RESTART_FILE_NAME",
+ "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor occupied states",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211097,10 +211178,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_OMEGA",
- "description": "Potential parameter in erf(omega*r)/r",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_LOCLUMO_RESTART_FILE_NAME",
+ "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor unoccupied states",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211109,10 +211190,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_MAX_CRAZY_ANGLE",
+ "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but\nmore stable).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211121,31 +211202,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 284,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR",
- "description": "Uses the Becke 88 longrange exchange functional",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_OMEGA",
- "description": "Potential parameter in erf(omega*r)/r",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_MAX_ITER",
+ "description": "Maximum number of iterations used for localization methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211154,10 +211214,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_METHOD",
+ "description": "Method of optimization if any",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211166,31 +211226,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_MIN_OR_MAX",
+ "description": "Requires the maximization of the spread of the wfn",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 285,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88",
- "description": "Uses the Becke 88 exchange functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_OPERATOR",
+ "description": "Type of opertator which defines the spread functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211199,31 +211250,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_OUT_ITER_EACH",
+ "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance\nvalue is printed out",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 286,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97",
- "description": "Uses the Becke 97 exchange correlation functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_PARAMETRIZATION",
- "description": "switches between the B97 and Grimme parametrization",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_RESTART",
+ "description": "Restart the localization from a set of orbitals read from a localization restart\nfile.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211232,10 +211274,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_SECTION_PARAMETERS",
+ "description": "controls the activation of the MOS localization procedure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211244,10 +211286,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_SCALE_X",
- "description": "scales the exchange part of the functional, if -1 the default for the given\nparametrization is used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_STATES",
+ "description": "Which states to localize, LUMO up to now only available in GPW",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211256,10 +211298,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_USE_HISTORY",
+ "description": "Generate an improved initial guess based on a history of results, which is useful\nduring MD.Will only work if the number of states to be localized remains constant.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211270,17 +211312,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 287,
+ "m_parent_index": 240,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
- "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON",
+ "description": "Settings for DAVIDSON",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_CUTOFF_RADIUS",
- "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full\nrange potential will be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_CONV_MOS_PERCENT",
+ "description": "Minimal percent of MOS that have to converge within the Davidson loop before the\nSCF iteration is completed and a new Hamiltonian is computed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211291,8 +211333,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_GAMMA",
- "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_ENERGY_GAP",
+ "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (0.001 doing normally fine). For the\nother preconditioners, making this value larger (0.2) will tame the preconditioner\nin case of poor initial guesses.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211303,8 +211345,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_FIRST_PREC",
+ "description": "First SCF iteration at which a Preconditioner is employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211315,29 +211357,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_NEW_PREC_EACH",
+ "description": "Number of SCF iterations after which a new Preconditioner is computed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 288,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF",
- "description": "Uses the BEEFvdW exchange functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_PRECOND_SOLVER",
+ "description": "How the preconditioner is applied to the residual.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211346,31 +211379,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 289,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_CS1",
- "description": "Uses the CS1 functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_CS1_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON_SPARSE_MOS",
+ "description": "Use MOS as sparse matrix and avoid as much as possible multiplications with full\nmatrices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211381,17 +211405,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 290,
+ "m_parent_index": 241,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09",
- "description": "Combination of three different exchange hole models",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
+ "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_ALPHA",
+ "description": "Fraction of new density to be included",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211402,8 +211426,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_GAMMA",
- "description": "Parameter for Becke Roussel hole",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BETA",
+ "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211414,8 +211438,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_W0",
+ "description": "w0 parameter used in Broyden mixing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211426,29 +211450,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WMAX",
+ "description": "Settings for BROY_WMAX",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 291,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH",
- "description": "Uses the HCTH class of functionals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH_PARAMETER_SET",
- "description": "Which version of the parameters should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_BROY_WREF",
+ "description": "Settings for BROY_WREF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211457,31 +211472,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_GVEC_EXP",
+ "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 292,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA",
- "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the\ncomputation of the kinetic energy in the Kim-Gordon method.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA_FUNCTIONAL",
- "description": "Which one of the KE_GGA functionals should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_MAX_STEP",
+ "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211490,31 +211496,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_METHOD",
+ "description": "Mixing method to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 293,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC",
- "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_FUNCTIONAL",
- "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_N_SIMPLE_MIX",
+ "description": "Number of kerker damping iterations before starting other mixing procedures",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211523,10 +211520,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NBUFFER",
+ "description": "Number of previous steps stored for the actual mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211535,10 +211532,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NMIXING",
+ "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211547,31 +211544,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_NSKIP",
+ "description": "Number of initial iteration for which the mixing is skipped",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 294,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
- "description": "LDA exchange hole model in truncated coulomb potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_ALPHA",
+ "description": "Fraction of new density to be added to the Pulay expansion",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211580,10 +211568,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_PULAY_BETA",
+ "description": "Fraction of residual contribution to be added to Pulay expansion",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211592,10 +211580,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_R_FACTOR",
+ "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_REGULARIZATION",
+ "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_SECTION_PARAMETERS",
+ "description": "Controls the activation of the mixing procedure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211606,17 +211618,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 295,
+ "m_parent_index": 242,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC",
- "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
+ "description": "Activation of self-consistenf subspace refinement by diagonalization of H by adjusting the occupation but keeping the MOS unchanged.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_FUNCTIONAL",
- "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ADAPT_SCF",
+ "description": "Required density matrix accuracy as compared to current SCF convergence",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211627,8 +211639,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_ENE",
+ "description": "Required energy accuracy for convergence of subspace diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211639,8 +211651,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_EPS_SKIP_SUB_DIAG",
+ "description": "Level of convergence to be reached before starting the internal loop of subspace\nrotations. Above this threshold only the outer diagonalization method is used. If\nnegative the subspace rotation is started at the first iteration",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211651,29 +211663,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 296,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
- "description": "Uses the LYP correlation functional in an adiabatic fashion",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MAX_ITER",
+ "description": "Maximum number of iterations for the SCF inner loop",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211682,31 +211673,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_SECTION_PARAMETERS",
+ "description": "controls the activation of inner SCF loop to refine occupations in MOS subspace",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING",
+ "sub_section": "/packages/30/section_definitions/241",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 297,
+ "m_parent_index": 243,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP",
- "description": "Uses the LYP functional",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV",
+ "description": "Settings for KRYLOV",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_CHECK_MOS_CONV",
+ "description": "This requires to check the convergence of MOS also when standard diagonalization\nsteps are performed, if the block krylov approach is active.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211717,29 +211718,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_EPS_KRYLOV",
+ "description": "Convergence criterion for the MOs",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 298,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX",
- "description": "Uses the OPTX functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_EPS_STD_DIAG",
+ "description": "Level of convergence to be reached before starting the Lanczos procedure. Above\nthis threshold a standard diagonalization method is used. If negative Lanczos is\nstarted at the first iteration",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211748,10 +211740,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_NBLOCK",
+ "description": "Size of the block of vectors refined simultaneously by the Lanczos procedure",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV_NKRYLOV",
+ "description": "Dimension of the Krylov space used for the Lanczos refinement",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211762,17 +211766,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 299,
+ "m_parent_index": 244,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C",
- "description": "Uses the P86C functional",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT",
+ "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ALGORITHM",
+ "description": "Algorithm to be used for OT",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211783,50 +211787,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_ADAPTIVE_SIGMA",
+ "description": "Enable adaptive curvature estimation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 300,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PADE",
- "description": "Uses the PADE functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PADE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_BETA",
+ "description": "Underrelaxation for the broyden mixer",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 301,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
- "description": "PBE exchange hole model in trucanted coulomb potential",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_CUTOFF_RADIUS",
- "description": "Defines cutoff for lower integration boundary",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_ENABLE_FLIP",
+ "description": "Ensure positive definite update",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211835,10 +211821,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_ETA",
+ "description": "Dampening of estimated energy curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211847,31 +211833,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_FORGET_HISTORY",
+ "description": "Forget history on bad approximation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 302,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE",
- "description": "Uses the PBE functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_PARAMETRIZATION",
- "description": "switches between the different parametrizations of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_GAMMA",
+ "description": "Backtracking parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211880,10 +211857,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_OMEGA",
+ "description": "Growth limit of curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211892,10 +211869,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_DECREASE",
+ "description": "Reduction of curvature on bad approximation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211904,31 +211881,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_MIN",
+ "description": "Minimum adaptive curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 303,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92",
- "description": "Uses the PerdewWang correlation functional.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
- "description": "Which one of parametrizations should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA",
+ "description": "Curvature of energy functional.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211937,10 +211905,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92_SCALE",
- "description": "Scaling of the energy functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ENERGIES",
+ "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211949,31 +211917,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ENERGY_GAP",
+ "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 304,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81",
- "description": "Uses the PZ functional.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
- "description": "Which one of parametrizations should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC_FILTER_MATRIX",
+ "description": "Sets the threshold for filtering the matrices.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211982,10 +211941,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC_QUICK_EXIT",
+ "description": "Only one extra refinement iteration is done when the norm is below this value.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -211994,73 +211953,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC_SWITCH",
+ "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 305,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW",
- "description": "Uses the TFW functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_IRAC",
+ "description": "Targeted accuracy during the refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 306,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TF",
- "description": "Uses the TF functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TF_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_EPS_TAYLOR",
+ "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 307,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS",
- "description": "Uses the TPSS functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_GOLD_TARGET",
+ "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212069,10 +212001,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_IRAC_DEGREE",
+ "description": "The refinement polynomial degree (2, 3 or 4).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212081,31 +212013,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_LINESEARCH",
+ "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 308,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN",
- "description": "Uses the VWN functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN_FUNCTIONAL_TYPE",
- "description": "Which version of the VWN functional should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MAX_IRAC",
+ "description": "Maximum allowed refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212114,10 +212037,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN_SCALE_C",
- "description": "scales the correlation part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MAX_TAYLOR",
+ "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212126,31 +212049,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MINIMIZER",
+ "description": "Minimizer to be used with the OT method",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 309,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA",
- "description": "Uses the XALPHA (SLATER) functional.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MIXED_PRECISION",
+ "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212159,10 +212073,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_N_HISTORY_VEC",
+ "description": "Number of history vectors to be used with DIIS or BROYDEN",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212171,31 +212085,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_XA",
- "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY_STRENGTH",
+ "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 310,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA",
- "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA_FUNCTIONAL",
- "description": "Which one of the XGGA functionals should be used",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_NONDIAG_ENERGY",
+ "description": "Add a non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212204,31 +212109,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_OCCUPATION_PRECONDITIONER",
+ "description": "Preconditioner with the occupation numbers (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 311,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE",
- "description": "Uses the short range PBE functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
- "description": "screening parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ON_THE_FLY_LOC",
+ "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212237,10 +212133,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
- "description": "scales the exchange part of the original hole PBE-functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ORTHO_IRAC",
+ "description": "The orthogonality method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212249,10 +212145,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X",
- "description": "scales the exchange part of the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_PRECOND_SOLVER",
+ "description": "How the preconditioner is applied to the residual.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212261,286 +212157,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
- "description": "activates the functional",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 312,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL",
- "description": "The xc functional to use",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_SECTION_PARAMETERS",
- "description": "Shortcut for the most common functional combinations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ROTATION",
+ "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
- "sub_section": "/packages/28/section_definitions/283",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR",
- "sub_section": "/packages/28/section_definitions/284",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88",
- "sub_section": "/packages/28/section_definitions/285",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97",
- "sub_section": "/packages/28/section_definitions/286",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
- "sub_section": "/packages/28/section_definitions/287",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF",
- "sub_section": "/packages/28/section_definitions/288",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_CS1",
- "sub_section": "/packages/28/section_definitions/289",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09",
- "sub_section": "/packages/28/section_definitions/290",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- },
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- "sub_section": "/packages/28/section_definitions/310",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 34,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_SAFE_DIIS",
+ "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 28,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE",
- "sub_section": "/packages/28/section_definitions/311",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 313,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_GRID",
- "description": "The xc parameters used when calculating the xc on the grid",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_GRID_USE_FINER_GRID",
- "description": "Uses a finer grid only to calculate the xc",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_SCP_NDDO",
+ "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212549,10 +212205,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_GRID_XC_DERIV",
- "description": "The method used to compute the derivatives",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_SECTION_PARAMETERS",
+ "description": "controls the activation of the ot method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212561,10 +212217,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_GRID_XC_SMOOTH_RHO",
- "description": "The density smoothing used for the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_STEPSIZE",
+ "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212575,17 +212231,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 314,
+ "m_parent_index": 245,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP",
- "description": "Uses the SAOP potential",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION",
+ "description": "Set up type and parameters for Kohn-Sham matrix diagonalization.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP_ALPHA",
- "description": "Value of the alpha parameter (default = 1.19).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_ALGORITHM",
+ "description": "Algorithm to be used for diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212596,8 +212252,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP_BETA",
- "description": "Value of the beta parameter (default = 0.01).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_EPS_ADAPT",
+ "description": "Required accuracy in iterative diagonalization as compared to current SCF\nconvergence",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212608,60 +212264,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP_K_RHO",
- "description": "Value of the K_rho parameter (default = 0.42).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 315,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL",
- "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no\nconsistent xc energy available. To still get an energy expression, see ENERGY below",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_ENERGY",
- "description": "How to determine the total energy.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP",
- "sub_section": "/packages/28/section_definitions/314",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 316,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC",
- "description": "parameters needed calculate the xc potential",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_DENSITY_CUTOFF",
- "description": "The cutoff on the density used by the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_EPS_ITER",
+ "description": "Required accuracy in iterative diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212670,10 +212274,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_DENSITY_SMOOTH_CUTOFF_RANGE",
- "description": "Parameter for the smoothing procedure inxc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_EPS_JACOBI",
+ "description": "Below this threshold value for the SCF convergence the pseudo-diagonalization\nmethod using Jacobi rotations is activated. This method is much faster than a real\ndiagonalization and it is even speeding up while achieving full\nconvergence.However, it needs a pre-converged wavefunction obtained by at least\none real diagonalization which is further optimized while keeping the original\neigenvalue spectrum. The MO eigenvalues are NOT updated. The method might be\nuseful to speed up calculations for large systems e.g. using a semi-empirical\nmethod.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212682,10 +212286,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_FUNCTIONAL_ROUTINE",
- "description": "Select the code for xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_JACOBI_THRESHOLD",
+ "description": "Controls the accuracy of the pseudo-diagonalization method using Jacobi rotations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212694,10 +212298,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_GRADIENT_CUTOFF",
- "description": "The cutoff on the gradient of the density used by the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_MAX_ITER",
+ "description": "Maximum number of iterations in iterative diagonalization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212706,10 +212310,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_TAU_CUTOFF",
- "description": "The cutoff on tau used by the xc calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_SECTION_PARAMETERS",
+ "description": "controls the activation of the diagonalization method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212722,73 +212326,49 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING",
- "sub_section": "/packages/28/section_definitions/252",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DAVIDSON",
+ "sub_section": "/packages/30/section_definitions/240",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF",
- "sub_section": "/packages/28/section_definitions/260",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF",
+ "sub_section": "/packages/30/section_definitions/242",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/264",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV",
+ "sub_section": "/packages/30/section_definitions/243",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION",
- "sub_section": "/packages/28/section_definitions/282",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL",
- "sub_section": "/packages/28/section_definitions/312",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_GRID",
- "sub_section": "/packages/28/section_definitions/313",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/315",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT",
+ "sub_section": "/packages/30/section_definitions/244",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 317,
+ "m_parent_index": 246,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT",
- "description": "parameter needed by dft programs",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_MIXING",
+ "description": "Define type and parameters for mixingprocedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures\nactivated by this section are only active for diagonalization methods, i.e. not with\nminimization methods based on OT.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_BASIS_SET_FILE_NAME",
- "description": "Name of the basis set file, may include a path",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_ALPHA",
+ "description": "Fraction of new density to be included",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212799,8 +212379,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_CHARGE",
- "description": "The total charge of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BETA",
+ "description": "Denominator parameter in Kerker damping introduced to suppress charge sloshing:\nrho_mix(g) =rho_in(g) + alpha*g^2/(g^2 + beta^2)*(rho_out(g)-rho_in(g))",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212811,8 +212391,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_EXCITATIONS",
- "description": "If excitations should be calculated",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BROY_W0",
+ "description": "w0 parameter used in Broyden mixing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212823,8 +212403,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_GEMINAL_FILE_NAME",
- "description": "Name of the geminal basis set file, may include a path",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BROY_WMAX",
+ "description": "Settings for BROY_WMAX",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212835,8 +212415,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_MULTIPLICITY",
- "description": "Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and\nso on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number\nof electrons.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_BROY_WREF",
+ "description": "Settings for BROY_WREF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212847,8 +212427,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_PLUS_U_METHOD",
- "description": "Method employed for the calculation of the DFT+U contribution",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_MAX_GVEC_EXP",
+ "description": "Restricts the G-space mixing to lower part of G-vector spectrum, up to a G0, by\nassigning the exponent of the Gaussian that can be represented by vectors smaller\nthan G0 within a certain accuracy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212859,8 +212439,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_POTENTIAL_FILE_NAME",
- "description": "Name of the pseudo potential file, may include a path",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_MAX_STEP",
+ "description": "Upper bound for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212871,8 +212451,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_RELAX_MULTIPLICITY",
- "description": "Do not enforce the occupation of alpha and beta MOs due to the initially defined\nmultiplicity, but rather follow an Aufbau principle. A threshold value greater\nthan zero activates this option. Larger threshold values increase the probability\nfor a spin flip. This option is only valid for unrestricted (i.e. spin polarised)\nKohn-Sham (UKS) calculations.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_METHOD",
+ "description": "Mixing method to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212883,8 +212463,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_ROKS",
- "description": "Requests a restricted open Kohn-Sham calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_N_SIMPLE_MIX",
+ "description": "Number of kerker damping iterations before starting other mixing procedures",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212895,8 +212475,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SUBCELLS",
- "description": "Read the grid size for subcell generation in the construction of neighbor lists.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_NBUFFER",
+ "description": "Number of previous steps stored for the actual mixing scheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212907,8 +212487,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SURF_DIP_DIR",
- "description": "Cartesian axis parallel to surface normal.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_NMIXING",
+ "description": "Minimal number of density mixing (should be greater than 0),before starting DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212919,8 +212499,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SURFACE_DIPOLE_CORRECTION",
- "description": "For slab calculations with asymmetric geometries, activate the correction of the\nelectrostatic potential with by compensating for the surface dipole. Implemented\nonly for slabs with normal parallel to one Cartesian axis. The normal direction\nis given by the keyword SURF_DIP_DIR",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_NSKIP",
+ "description": "Number of initial iteration for which the mixing is skipped",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212931,8 +212511,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_UKS",
- "description": "Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin\nrestriction is applied",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_PULAY_ALPHA",
+ "description": "Fraction of new density to be added to the Pulay expansion",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -212943,239 +212523,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_WFN_RESTART_FILE_NAME",
- "description": "Name of the wavefunction restart file, may include a path. If no file is\nspecified, the default is to open the file as generated by the wfn restart print\nkey.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_PULAY_BETA",
+ "description": "Fraction of residual contribution to be added to Pulay expansion",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF",
- "sub_section": "/packages/28/section_definitions/92",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD",
- "sub_section": "/packages/28/section_definitions/93",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING",
- "sub_section": "/packages/28/section_definitions/95",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD",
- "sub_section": "/packages/28/section_definitions/99",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY",
- "sub_section": "/packages/28/section_definitions/100",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/101",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_VXC",
- "sub_section": "/packages/28/section_definitions/102",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KG_METHOD",
- "sub_section": "/packages/28/section_definitions/103",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KPOINTS",
- "sub_section": "/packages/28/section_definitions/104",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOCALIZE",
- "sub_section": "/packages/28/section_definitions/105",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS",
- "sub_section": "/packages/28/section_definitions/106",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF",
- "sub_section": "/packages/28/section_definitions/111",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID",
- "sub_section": "/packages/28/section_definitions/115",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_PERIODIC_EFIELD",
- "sub_section": "/packages/28/section_definitions/116",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON",
- "sub_section": "/packages/28/section_definitions/127",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_R_FACTOR",
+ "description": "Control factor for the magnitude of the unpredicted step size in the update by the\nmultisecant mixing scheme",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS",
- "sub_section": "/packages/28/section_definitions/149",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION",
- "sub_section": "/packages/28/section_definitions/150",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_RELATIVISTIC",
- "sub_section": "/packages/28/section_definitions/151",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS",
- "sub_section": "/packages/28/section_definitions/154",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF",
- "sub_section": "/packages/28/section_definitions/165",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF",
- "sub_section": "/packages/28/section_definitions/169",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 21,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SIC",
- "sub_section": "/packages/28/section_definitions/170",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 22,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT",
- "sub_section": "/packages/28/section_definitions/237",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 23,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TRANSPORT",
- "sub_section": "/packages/28/section_definitions/238",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 24,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS",
- "sub_section": "/packages/28/section_definitions/251",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_REGULARIZATION",
+ "description": "Regularization parameter to stabilize the inversion of the residual matrix {Yn^t\nYn} in the multisecant mixing scheme (noise)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 25,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC",
- "sub_section": "/packages/28/section_definitions/316",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 318,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_EIP",
- "description": "This section contains all information to run an Empirical Interatomic Potential (EIP) calculation.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EIP_EIP_MODEL",
- "description": "Selects the empirical interaction potential model",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MIXING_SECTION_PARAMETERS",
+ "description": "Controls the activation of the mixing procedure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213186,17 +212571,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 319,
+ "m_parent_index": 247,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_EP",
- "description": "parameter needed by an ep calculation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OT",
+ "description": "Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the\nFULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP.Well-behaved\nsystems might benefit from using a DIIS minimizer.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EP_AT_PER_MOL",
- "description": "Number of atoms in each molecule (at the moment only uniform system cam be\nhandled)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ALGORITHM",
+ "description": "Algorithm to be used for OT",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213207,8 +212592,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EP_COMP_INPUT",
- "description": "Path to the input to be used for the component of the main system",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_ADAPTIVE_SIGMA",
+ "description": "Enable adaptive curvature estimation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213219,8 +212604,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EP_E0_ONLY",
- "description": "If only e0 should be calculated",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_BETA",
+ "description": "Underrelaxation for the broyden mixer",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213231,8 +212616,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EP_EPS_LIN_SOLV",
- "description": "Requested convergence of the linear solver (for psi1)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_ENABLE_FLIP",
+ "description": "Ensure positive definite update",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213243,8 +212628,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EP_ROTATE",
- "description": "If rotations from a unique set of coefficients should be used or if single\nmolecule optimizations generate it",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_ETA",
+ "description": "Dampening of estimated energy curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213255,29 +212640,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EP_START_COEFFS",
- "description": "Starting coefficients for roatation based ep",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_FORGET_HISTORY",
+ "description": "Forget history on bad approximation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 320,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_EXTERNAL_POTENTIAL",
- "description": "Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_ATOMS_LIST",
- "description": "Specifies the atoms on which the external potential will act",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_GAMMA",
+ "description": "Backtracking parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213286,10 +212662,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_OMEGA",
+ "description": "Growth limit of curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213298,10 +212674,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_SIGMA_DECREASE",
+ "description": "Reduction of curvature on bad approximation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213310,10 +212686,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_FUNCTION",
- "description": "Specifies the functional form in mathematical notation. Variables must be the\natomic coordinates (X,Y,Z).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_SIGMA_MIN",
+ "description": "Minimum adaptive curvature.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213322,10 +212698,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_BROYDEN_SIGMA",
+ "description": "Curvature of energy functional.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213334,10 +212710,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ENERGIES",
+ "description": "Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and\nFD smearing to be active).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213346,52 +212722,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ENERGY_GAP",
+ "description": "Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in\npreconditioning, especially effective with the FULL_ALL preconditioner, in which\ncase it should be an underestimate of the gap (can be a small number, e.g. 0.002).\nFULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability\nissues). In general, heigher values will tame the preconditioner in case of poor\ninitial guesses. A negative value will leave the choice to CP2K depending on type\nof preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 321,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_COUPLING",
- "description": "Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_COUPLING_COUPLING_PARAMETER",
- "description": "Coupling parameter H12 used in the coupling",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC_FILTER_MATRIX",
+ "description": "Sets the threshold for filtering the matrices.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 322,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_GENERIC",
- "description": "User driven coupling between two or more force_eval.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC_QUICK_EXIT",
+ "description": "Only one extra refinement iteration is done when the norm is below this value.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213400,10 +212758,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC_SWITCH",
+ "description": "The algorithm switches to the polynomial refinement when the norm is below this\nvalue.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213412,10 +212770,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_MIXING_FUNCTION",
- "description": "Specifies the mixing functional form in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_IRAC",
+ "description": "Targeted accuracy during the refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213424,10 +212782,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_EPS_TAYLOR",
+ "description": "Target accuracy of the taylor expansion for the matrix functions, should normally\nbe kept as is.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213436,10 +212794,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_GOLD_TARGET",
+ "description": "Target relative uncertainty in the location of the minimum for LINESEARCH GOLD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213448,10 +212806,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_IRAC_DEGREE",
+ "description": "The refinement polynomial degree (2, 3 or 4).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213460,52 +212818,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_VARIABLES",
- "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_LINESEARCH",
+ "description": "1D line search algorithm to be used with the OT minimizer, in increasing order of\nrobustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find\nan electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might\nbe needed for systems in which successive OT CG steps do not decrease the total\nenergy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 323,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_LINEAR",
- "description": "Linear combination between two force_eval: F= lambda F1 + (1-lambda) F2",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_LINEAR_LAMBDA",
- "description": "Specify the mixing parameter lambda in the formula:",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MAX_IRAC",
+ "description": "Maximum allowed refinement iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 324,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT",
- "description": "Fragment definition",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT_DEFAULT_KEYWORD",
- "description": "Starting and ending atomic index defining one fragment must be provided",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MAX_TAYLOR",
+ "description": "Maximum order of the Taylor expansion before diagonalisation is prefered, for\nlarge parallel runs a slightly higher order could sometimes result in a small\nspeedup.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213514,10 +212854,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT_MAP",
- "description": "Provides the index of the fragment of the MIXED force_eval mapped on the locally\ndefined fragment.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MINIMIZER",
+ "description": "Minimizer to be used with the OT method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213526,31 +212866,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT_SECTION_PARAMETERS",
- "description": "Defines the index of the fragment defined",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_MIXED_PRECISION",
+ "description": "Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition\nnumber less than 1/eps_sp)it provides double precision accuracy results and up to\na 2 fold speedup for building and applying the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 325,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT",
- "description": "Fragment definition",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT_DEFAULT_KEYWORD",
- "description": "Starting and ending atomic index defining one fragment must be provided",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_N_HISTORY_VEC",
+ "description": "Number of history vectors to be used with DIIS or BROYDEN",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213559,48 +212890,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT_SECTION_PARAMETERS",
- "description": "Defines the index of the fragment defined",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_NONDIAG_ENERGY_STRENGTH",
+ "description": "The prefactor for the non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 326,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED",
- "description": "Defines the fragments for the mixed force_eval (reference)",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT",
- "sub_section": "/packages/28/section_definitions/325",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 327,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL",
- "description": "Defines the fragments and the mapping for each force_eval (an integer index (ID) needs to be provided as parameter)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_DEFINE_FRAGMENTS",
- "description": "Specify the fragments definition of the force_eval through the fragments of the\nforce_eval_mixed. This avoids the pedantic definition of the fragments for the\nforce_eval, assuming the order of the fragments for the specified force_eval is\nthe same as the sequence of integers provided. Easier to USE should be preferred\nto the specification of the single fragments.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_NONDIAG_ENERGY",
+ "description": "Add a non-diagonal energy penalty (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213609,66 +212914,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_SECTION_PARAMETERS",
- "description": "Defines the index of the force_eval for which fragments and mappings are provided",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_OCCUPATION_PRECONDITIONER",
+ "description": "Preconditioner with the occupation numbers (FD smearing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT",
- "sub_section": "/packages/28/section_definitions/324",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 328,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING",
- "description": "Defines the mapping of atoms for the different force_eval with the mixed force_eval. The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the\nsame geometrical structure). The mapping is based on defining fragments and the\nmapping the fragments between the several force_eval and the mixed force_eval",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED",
- "sub_section": "/packages/28/section_definitions/326",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL",
- "sub_section": "/packages/28/section_definitions/327",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 329,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_RESTRAINT",
- "description": "Restraint between two force_eval: E = E1 + k*(E1-E2-t)**2",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_RESTRAINT_RESTRAINT_STRENGTH",
- "description": "Strength of the restraint (k) in k*(E1-E2-t)**2",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ON_THE_FLY_LOC",
+ "description": "On the fly localization of the molecular orbitals. Can only be used with OT/IRAC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213677,31 +212938,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_RESTRAINT_RESTRAINT_TARGET",
- "description": "Target value of the restraint (t)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ORTHO_IRAC",
+ "description": "The orthogonality method.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 330,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED",
- "description": "This section contains all information to run with a hamiltonian defined by a mixing of force_evals",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_GROUP_PARTITION",
- "description": "gives the exact number of processors for each group. If not specified processors\nallocated will be equally distributed for the specified subforce_eval, trying to\nbuild a number of groups equal to the number of subforce_eval specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_PRECOND_SOLVER",
+ "description": "How the preconditioner is applied to the residual.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213710,10 +212962,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_MIXING_TYPE",
- "description": "The type of mixing to be employed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213722,73 +212974,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MIXED_NGROUPS",
- "description": "Gives the wanted number of groups. If not specified the number of groups is set to\nthe number of subforce_eval defined.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_ROTATION",
+ "description": "Introduce additional variables so that rotations of the occupied subspace are\nallowed as well, only needed for cases where the energy is not invariant under a\nrotation of the occupied subspace such as non-singlet restricted calculations or\nfractional occupations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_COUPLING",
- "sub_section": "/packages/28/section_definitions/321",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_GENERIC",
- "sub_section": "/packages/28/section_definitions/322",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_LINEAR",
- "sub_section": "/packages/28/section_definitions/323",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING",
- "sub_section": "/packages/28/section_definitions/328",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/329",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 331,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB",
- "description": "Specifies the Urey-Bradley potential between the external atoms defining the angle",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_CS",
- "description": "Defines the cubic stretch term.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_SAFE_DIIS",
+ "description": "Reject DIIS steps if they point away from the minimum, do SD in that case.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213797,10 +212998,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_KIND",
- "description": "Define the kind of Urey-Bradleypotential.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_SCP_NDDO",
+ "description": "Introduce additional self-consistent polarization through response basis set =\norbital basis set for NDDO.)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213809,10 +213010,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_K",
- "description": "Defines the force constant of the potential. For MORSE potentials 2 numbers are\nexpected. For QUARTIC potentials 3 numbers are expected.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_SECTION_PARAMETERS",
+ "description": "controls the activation of the ot method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213821,10 +213022,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_R0",
- "description": "Defines the equilibrium distance.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OT_STEPSIZE",
+ "description": "Initial stepsize used for the line search, sometimes this parameter can be reduced\nto stablize DIIS or to improve the CG behavior in the first few steps. The optimal\nvalue depends on the quality of the preconditioner. A negative values leaves the\nchoice to CP2K depending on the preconditioner.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213835,17 +213036,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 332,
+ "m_parent_index": 248,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND",
- "description": "Specifies the bend potential of the MM system.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF",
+ "description": "parameters controlling the outer SCF loop",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_ATOMS",
- "description": "Defines the atomic kinds involved in the bend.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_BISECT_TRUST_COUNT",
+ "description": "Maximum number of times the same point will be used in bisection, a small number\nguards against the effect of wrongly converged states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213856,8 +213057,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_CB",
- "description": "Defines the the cubic force constant of the bend",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_DIIS_BUFFER_LENGTH",
+ "description": "Maximum number of DIIS vectors used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213868,8 +213069,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KBS12",
- "description": "Mixed bend stretch parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_EPS_SCF",
+ "description": "The target gradient of the outer scf variables. Notice that the EPS_SCF of the\ninner loop also determines the value that can be reached in the outer loop,\ntypically EPS_SCF of the outer loop must be smaller than EPS_SCF of the inner\nloop.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213880,8 +213081,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KBS32",
- "description": "Mixed bend stretch parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_EXTRAPOLATION_ORDER",
+ "description": "Number of past states used in the extrapolation of the variables during e.g. MD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213892,8 +213093,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KIND",
- "description": "Define the kind of bend potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_MAX_SCF",
+ "description": "The maximum number of outer loops",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213904,8 +213105,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KSS",
- "description": "Mixed bend stretch parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_OPTIMIZER",
+ "description": "Method used to bring the outer loop to a stationary point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213916,8 +213117,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_K",
- "description": "Defines the force constant of the potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_SECTION_PARAMETERS",
+ "description": "controls the activation of the outer SCF loop",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213928,8 +213129,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_R012",
- "description": "Mixed bend stretch parameter",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_STEP_SIZE",
+ "description": "The initial step_size used in the optimizer (currently steepest descent).Note that\nin cases where a sadle point is sought for (DDAPC_CONSTRAINT), this can be\nnegative",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213940,51 +213141,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_R032",
- "description": "Mixed bend stretch parameter",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_THETA0",
- "description": "Defines the equilibrium angle.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF_TYPE",
+ "description": "Specifies which kind of outer SCF should be employed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB",
- "sub_section": "/packages/28/section_definitions/331",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 333,
+ "m_parent_index": 249,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BOND",
- "description": "Specifies the bond potential",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR",
+ "description": "Define the smearing of the MO occupation numbers",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_ATOMS",
- "description": "Defines the atomic kinds involved in the bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_ELECTRONIC_TEMPERATURE",
+ "description": "Electronic temperature in the case of Fermi-Dirac smearing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -213995,8 +213174,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_CS",
- "description": "Defines the cubic stretch term.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_EPS_FERMI_DIRAC",
+ "description": "Accuracy checks on occupation numbers use this as a tolerance",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214007,8 +213186,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_KIND",
- "description": "Define the kind of Bondpotential.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_FIXED_MAGNETIC_MOMENT",
+ "description": "Imposed difference between the numbers of electrons of spin up and spin down: m =\nn(up) - n(down). A negative value (default) allows for a change of the magnetic\nmoment. -1 specifically keeps an integer number of spin up and spin down\nelectrons.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214019,8 +213198,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_K",
- "description": "Defines the force constant of the potential. For MORSE potentials 2 numbers are\nexpected. For QUARTIC potentials 3 numbers are expected.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_LIST",
+ "description": "A list of fractional occupations to use. Must match the number of states and sum\nup to the correct number of electrons",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214031,50 +213210,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_R0",
- "description": "Defines the equilibrium distance.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 334,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGES",
- "description": "Allow to specify an array of classical charges, thus avoiding the packing and permitting the usage of different charges for same atomic types.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_CHARGES_DEFAULT_KEYWORD",
- "description": "Value of the charge for the individual atom. Order MUST reflect the one specified\nfor the geometry.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_METHOD",
+ "description": "Smearing method to be applied",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 335,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE",
- "description": "This section specifies the charge of the MM atoms",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE_ATOM",
- "description": "Defines the atomic kind of the charge.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_SECTION_PARAMETERS",
+ "description": "Controls the activation of smearing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214083,10 +213232,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE_CHARGE",
- "description": "Defines the charge of the MM atom in electron charge unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR_WINDOW_SIZE",
+ "description": "Size of the energy window centred at the Fermi level",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214097,17 +213246,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 336,
+ "m_parent_index": 250,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING",
- "description": "This section specifies optional electric field damping for the polarizable atoms.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF",
+ "description": "parameters needed perform an scf run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_ATOM",
- "description": "Defines the atomic kind for this damping function.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ADDED_MOS",
+ "description": "Number of additional MOS added for each spin",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214118,8 +213267,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_BIJ",
- "description": "Defines the BIJ parameter for this damping.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_CHOLESKY",
+ "description": "If the cholesky method should be used for computing the inverse of S, and in this\ncase calling which Lapack routines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214130,8 +213279,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_CIJ",
- "description": "Defines the CIJ parameter for this damping.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_DIIS",
+ "description": "Threshold on the convergence to start using DIAG/DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214142,8 +213291,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_ORDER",
- "description": "Defines the order for this damping.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_EIGVAL",
+ "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214154,29 +213303,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_TYPE",
- "description": "Defines the damping type.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_LUMO",
+ "description": "target accuracy of the computation of the lumo energy",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 337,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE",
- "description": "This section specifies that we will perform an SCF dipole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_APOL",
- "description": "Defines the isotropic polarizability of the MM atom.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_SCF_HISTORY",
+ "description": "target accuracy for the scf convergence after the history pipeline is filled",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214185,41 +213325,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_ATOM",
- "description": "Defines the atomic kind of the scf dipole.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_EPS_SCF",
+ "description": "target accuracy for the scf convergence",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING",
- "sub_section": "/packages/28/section_definitions/336",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 338,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER",
- "description": "Specifies the improper torsion potential of the MM system.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_ATOMS",
- "description": "Defines the atomic kinds involved in the improper tors.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_LEVEL_SHIFT",
+ "description": "Use level shifting to improve convergence",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214228,10 +213349,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_KIND",
- "description": "Define the kind of improper torsion potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_DIIS",
+ "description": "Maximum number of DIIS vectors to be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214240,10 +213361,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_K",
- "description": "Defines the force constant of the potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_ITER_LUMO",
+ "description": "The maximum number of iteration for the lumo computation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214252,31 +213373,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_PHI0",
- "description": "Defines the phase of the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_SCF_HISTORY",
+ "description": "Maximum number of SCF iterations after the history pipeline is filled",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 339,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD",
- "description": "This section specifies the input parameters for BMHFTD potential type.Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8.where f_order(r)=1-exp(-BD * r) *\n\\sum_{k=0}^order (BD * r)^k / k! .(Tang-Toennies damping function)No values available\ninside cp2k.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_ATOMS",
- "description": "Defines the atomic kind involved in the BMHFTD nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_MAX_SCF",
+ "description": "Maximum number of SCF iteration to be performed for one optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214285,10 +213397,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_A",
- "description": "Defines the A parameter of the dispersion-damped Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_NCOL_BLOCK",
+ "description": "Sets the number of columns in a scalapack block",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214297,10 +213409,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_BD",
- "description": "Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_NROW_BLOCK",
+ "description": "sets the number of rows in a scalapack block",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214309,10 +213421,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_B",
- "description": "Defines the B parameter of the dispersion-damped Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ROKS_F",
+ "description": "Allows to define the parameter f for the general ROKS scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214321,10 +213433,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_C",
- "description": "Defines the C parameter of the dispersion-damped Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ROKS_PARAMETERS",
+ "description": "Allows to define all parameters for the high-spin ROKS scheme explicitly. The full\nset of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214333,10 +213445,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_D",
- "description": "Defines the D parameter of the dispersion-damped Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_ROKS_SCHEME",
+ "description": "Selects the ROKS scheme when ROKS is applied.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214345,79 +213457,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_MAP_ATOMS",
- "description": "Defines the kinds for which internally is defined the BMHFTD nonbond potential at\nthe moment no species included.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_SCF_GUESS",
+ "description": "Change the initial guess for the wavefunction.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION",
+ "sub_section": "/packages/30/section_definitions/245",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_ORDER",
- "description": "Defines the order for this damping.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_MIXING",
+ "sub_section": "/packages/30/section_definitions/246",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_RCUT",
- "description": "Defines the cutoff parameter of the BMHFTD potential",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OT",
+ "sub_section": "/packages/30/section_definitions/247",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_OUTER_SCF",
+ "sub_section": "/packages/30/section_definitions/248",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_SMEAR",
+ "sub_section": "/packages/30/section_definitions/249",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 340,
+ "m_parent_index": 251,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT",
- "description": "This section specifies the input parameters for BMHFT potential type.Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8.Values available inside cp2k only for the Na/Cl\npair.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS",
+ "description": "Sets the method of choice to calculate core-level excitation spectra. The occupied states from which we calculate the excitation should be specified. Localization of\nthe orbitals may be useful.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_ATOMS",
- "description": "Defines the atomic kind involved in the BMHFT nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_ADDED_MOS",
+ "description": "Number of additional MOS added spin up only",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214428,8 +213534,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_A",
- "description": "Defines the A parameter of the Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_ATOMS_LIST",
+ "description": "Indexes of the atoms to be excitedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214440,8 +213546,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_B",
- "description": "Defines the B parameter of the Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_DIPOLE_FORM",
+ "description": "Type of integral to get the oscillator strengths in the diipole approximation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214452,8 +213558,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_C",
- "description": "Defines the C parameter of the Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_EPS_ADDED",
+ "description": "target accuracy incalculation of the added orbitals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214464,8 +213570,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_D",
- "description": "Defines the D parameter of the Fumi-Tosi Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_MAX_ITER_ADDED",
+ "description": "maximum number of iteration in calculation of added orbitals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214476,8 +213582,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_MAP_ATOMS",
- "description": "Defines the kinds for which internally is defined the BMHFT nonbond potential at\nthe moment only Na and Cl.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_METHOD",
+ "description": "Method to be used to calculate core-level excitation spectra",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214488,8 +213594,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_RCUT",
- "description": "Defines the cutoff parameter of the BMHFT potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_NGAUSS",
+ "description": "Number of gto's for the expansion of the stoof the type given by STATE_TYPE",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214500,8 +213606,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_RESTART",
+ "description": "Restart the excited state if the restart file exists",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214512,29 +213618,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 341,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES",
- "description": "This section specifies the input parameters for the Buckingham 4-ranges potential type. Functional form:<ul><li>V(r) = A*EXP(-B*r) for r <\nr<sub>1</sub></li><li>V(r) = Sum_n POLY1(n)*r<sup>n</sup> for r<sub>1</sub> \u2264 r <\nr<sub>2</sub></li><li>V(r) = Sum_n POLY2(n)*r<sup>n</sup> for r<sub>2</sub> \u2264 r <\nr<sub>3</sub></li><li>V(r) = -C/r<sup>6</sup> for r \u2265 r<sub>3</sub></li></ul>",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SECTION_PARAMETERS",
+ "description": "controls the activation of core-level spectroscopy simulations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214543,10 +213628,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_A",
- "description": "Defines the A parameter of the Buckingham potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_STATE_SEARCH",
+ "description": "# of states where to look for the one to be excited",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214555,10 +213640,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_B",
- "description": "Defines the B parameter of the Buckingham potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_STATE_TYPE",
+ "description": "Type of the orbitas that are excited for the xas spectra calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214567,10 +213652,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_C",
- "description": "Defines the C parameter of the Buckingham potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_WFN_RESTART_FILE_NAME",
+ "description": "Root of the file names where to read the MOS fromwhich to restart the calculation\nof the core level excited states",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214579,10 +213664,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_POLY1",
- "description": "Coefficients of the polynomial used in the second rangeThis keyword can be\nrepeated several times.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XAS_CORE",
+ "description": "Occupation of the core state in XAS calculation by TP_FLEX.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214591,10 +213676,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_POLY2",
- "description": "Coefficients of the polynomial used in the third rangeThis keyword can be repeated\nseveral times.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XAS_TOT_EL",
+ "description": "Total number of electrons for spin channel alpha, in XAS calculation by TP_FLEX.If\nnegative value, the number of electrons is set to GS number of electron minus the\namount subtracted from the core state",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214603,10 +213688,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R1",
- "description": "Defines the upper bound of the first range",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XES_CORE",
+ "description": "Occupation of the core state in XES calculation by TP_VAL.The homo is emptied by\nthe same amount",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214615,22 +213700,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R2",
- "description": "Defines the upper bound of the second range",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_XES_EMPTY_HOMO",
+ "description": "Set the occupation of the HOMO in XES calculation by TP_VAL.The HOMO can be\nemptied or not, if the core is still full",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_LOCALIZE",
+ "sub_section": "/packages/30/section_definitions/239",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF",
+ "sub_section": "/packages/30/section_definitions/250",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 252,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING",
+ "description": "Parameters for self interation corrected hybrid functionals",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R3",
- "description": "Defines the upper bound of the third range",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_FUNCTIONAL_MODEL",
+ "description": "Which model for the coupling constant integration should be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214639,10 +213751,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_RCUT",
- "description": "Defines the cutoff parameter of the Buckingham potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_FUNCTIONAL_TYPE",
+ "description": "Which Hybrid functional should be used. (Has to be consistent with the definitions\nin XC and HF).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214651,10 +213763,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_LAMBDA",
+ "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214663,10 +213775,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING_OMEGA",
+ "description": "Long-range parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214677,17 +213789,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 342,
+ "m_parent_index": 253,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE",
- "description": "This section specifies the input parameters for Buckingham plus Morse potential type Functional Form: V(r) =\nF0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HF_INFO",
+ "description": "Controls the printing basic info about hf method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_A1",
- "description": "Defines the A1 parameter of Buckingham+Morse potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214698,8 +213810,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_A2",
- "description": "Defines the A2 parameter of Buckingham+Morse potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214710,8 +213822,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214722,8 +213834,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_B1",
- "description": "Defines the B1 parameter of Buckingham+Morse potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214734,20 +213846,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_B2",
- "description": "Defines the B2 parameter of Buckingham+Morse potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HF_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 254,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HFX_RI",
+ "description": "All parameters needed in a HFX RI calculation",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_BETA",
- "description": "Defines the width for the Morse part",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HFX_RI_EPS_OPTIMIZATION",
+ "description": "Accuracy of iterative RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214756,10 +213877,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_C",
- "description": "Defines the C parameter of Buckingham+Morse potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HFX_RI_EPS_SCREENING",
+ "description": "Accuracy of geminal integral evaluation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214768,22 +213889,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_D",
- "description": "Defines the amplitude for the Morse part",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_HFX_RI_MAX_ITER",
+ "description": "Maximum number of iteration in RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 255,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL",
+ "description": "Sets up interaction potential if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_F0",
- "description": "Defines the f0 parameter of Buckingham+Morse potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
+ "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214792,10 +213922,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_R0",
- "description": "Defines the equilibrium distance for the Morse part",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_OMEGA",
+ "description": "Parameter for short/longrange interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214804,10 +213934,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RCUT",
- "description": "Defines the cutoff parameter of the Buckingham potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214816,10 +213946,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
+ "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214828,31 +213958,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
+ "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 343,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM",
- "description": "This section specifies the input parameters for EAM potential type.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
+ "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214861,10 +213982,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM_PARM_FILE_NAME",
- "description": "Specifies the filename that contains the tabulated EAM potential. File structure:\nthe first line of the potential file contains a title. The second line contains:\natomic number, mass and lattice constant. These information are parsed but not\nused in CP2K. The third line contains: dr: increment of r for the tabulated values\nof density and phi (assuming r starts in 0) [angstrom]; drho: increment of density\nfor the tabulated values of the embedding function (assuming rho starts in 0)\n[au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in\ntabulated. Follow in order npoints lines for rho [au_c] and its derivative\n[au_c*angstrom^-1]; npoints lines for PHI [ev] and its derivative [ev*angstrom^-1]\nand npoint lines for the embedded function [ev] and its derivative [ev*au_c^-1].",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
+ "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214875,17 +213996,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 344,
+ "m_parent_index": 256,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT",
- "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE",
+ "description": "Parameters influencing the load balancing of the HF",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_ATOMS",
- "description": "Defines the atomic kind involved in the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE_BLOCK_SIZE",
+ "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214896,8 +214017,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE_NBINS",
+ "description": "Number of bins per process used to group atom quartets.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214908,20 +214029,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE_RANDOMIZE",
+ "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 257,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_MEMORY",
+ "description": "Sets up memory parameters for the storage of the ERI's if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_RCUT",
- "description": "Defines the cutoff parameter of the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_EPS_STORAGE_SCALING",
+ "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214930,10 +214060,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_MAX_DISK_SPACE",
+ "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214942,10 +214072,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214954,10 +214084,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_STORAGE_LOCATION",
+ "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214966,22 +214096,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_MEMORY_TREAT_FORCES_IN_CORE",
+ "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 258,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_PERIODIC",
+ "description": "Sets up periodic boundary condition parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_VARIABLES",
- "description": "Defines the variable of the functional form.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_PERIODIC_NUMBER_OF_SHELLS",
+ "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -214992,17 +214131,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 345,
+ "m_parent_index": 259,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN",
- "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_SCREENING",
+ "description": "Sets up screening parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_EPS_SCHWARZ_FORCES",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215013,8 +214152,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_EPS_SCHWARZ",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215025,8 +214164,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
+ "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215037,8 +214176,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_MC",
- "description": "Defines the MC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_SCREEN_ON_INITIAL_P",
+ "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215049,20 +214188,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_M",
- "description": "Defines the M parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_SCREENING_SCREEN_P_FORCES",
+ "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 260,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF",
+ "description": "Sets up the Hartree-Fock parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_FRACTION",
+ "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215071,10 +214219,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_PW_HFX_BLOCKSIZE",
+ "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215083,10 +214231,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_PW_HFX",
+ "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215095,31 +214243,89 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_VR0",
- "description": "Defines the VR0 parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_HF_TREAT_LSD_IN_CORE",
+ "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HF_INFO",
+ "sub_section": "/packages/30/section_definitions/253",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_HFX_RI",
+ "sub_section": "/packages/30/section_definitions/254",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/255",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_LOAD_BALANCE",
+ "sub_section": "/packages/30/section_definitions/256",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_MEMORY",
+ "sub_section": "/packages/30/section_definitions/257",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/258",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF_SCREENING",
+ "sub_section": "/packages/30/section_definitions/259",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 346,
+ "m_parent_index": 261,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV",
- "description": "This section specifies the input parameters for IPBV potential type.Functional form: Implicit table function.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL",
+ "description": "Information on the non local dispersion functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_ATOMS",
- "description": "Defines the atomic kind involved in the IPBV nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_CUTOFF",
+ "description": "The cutoff of the FFT grid used in the calculation of the nonlocal vdW functional\n[Ry].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215130,8 +214336,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_RCUT",
- "description": "Defines the cutoff parameter of the IPBV potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_KERNEL_FILE_NAME",
+ "description": "Name of the kernel data file, may include a path.vdW_kernel_table.dat is for DRSLL\nand LMKLL andrVV10_kernel_table.dat is for rVV10.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215142,8 +214348,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_PARAMETERS",
+ "description": "Parameters b and C of the rVV10 functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215154,8 +214360,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_TYPE",
+ "description": "Type of functional (the corresponding kernel data file should be selected).Allows\nfor common forms such as vdW-DF, vdW-DF2, optB88-vdW, rVV10.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL_VERBOSE_OUTPUT",
+ "description": "Extensive output for non local functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215166,17 +214384,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 347,
+ "m_parent_index": 262,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES",
- "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
+ "description": "Controls the printing of some info about DFTD contributions",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215187,8 +214405,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215199,8 +214417,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215211,8 +214429,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215223,20 +214441,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_SIGMA",
- "description": "Defines the SIGMA parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215247,17 +214453,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 348,
+ "m_parent_index": 263,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP",
- "description": "This section specifies the input parameters for QUIP potential type. Mainly intended for things like GAP corrections to DFT to achieve correlated-wavefunction-like\naccuracy. Requires linking with quip library from <a href=\"http://www.libatoms.org\"\ntarget=\"_blank\">http://www.libatoms.org</a> .",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
+ "description": "Information on the pair potential to calculate dispersion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_ATOMS",
- "description": "Defines the atomic kinds involved in the QUIP potential. For more than 2 elements,\n&QUIP section must be repeated until each element has been mentioned at least\nonce. Set IGNORE_MISSING_CRITICAL_PARAMS to T in enclosing &FORCEFIELD section to\navoid having to list every pair of elements separately.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOM_COORDINATION_NUMBERS",
+ "description": "Specifies the coordination number of a set of atoms for the C9 term in DFT-D3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215268,8 +214474,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_CALC_ARGS",
- "description": "Specifies the potential calculation arguments for the QUIP potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_ATOMPARM",
+ "description": "Specifies parameters for atom types (in atomic units). If not provided default\nparameters are used (DFT-D2).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215280,8 +214486,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_INIT_ARGS",
- "description": "Specifies the potential initialization arguments for the QUIP potential. If blank\n(default) first potential defined in QUIP parameter file will be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_CALCULATE_C9_TERM",
+ "description": "Calculate C9 terms in DFT-D3 model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215292,29 +214498,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_PARM_FILE_NAME",
- "description": "Specifies the filename that contains the QUIP potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3_SCALING",
+ "description": "XC Functional dependent scaling parameters (s6,sr6,s8) for the DFT-D3 method, if\nset to zero CP2K attempts to guess the xc functional from REFERENCE_FUNCTIONAL and\nsets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 349,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN",
- "description": "This section specifies the input parameters for the Siepmann-Sprik potential type. Consist of 4 terms: T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6 have to be\ngiven via the GENPOT section. The terms T3+T4 are obtained from the SIEPMANN section.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_D3BJ_SCALING",
+ "description": "XC Functional dependent scaling parameters (s6,a1,s8,a2) for the DFT-D3(BJ)\nmethod, if set to zero CP2K attempts to guess the xc functional from\nREFERENCE_FUNCTIONAL and sets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215323,10 +214520,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_BETA",
- "description": "Defines the beta parameter of Siepmann potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EPS_CN",
+ "description": "Cutoff value for coordination number function (DFT-D3 method)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215335,10 +214532,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_B",
- "description": "Defines the B parameter of Siepmann potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
+ "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215347,10 +214544,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_D",
- "description": "Defines the D parameter of Siepmann potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_KIND_COORDINATION_NUMBERS",
+ "description": "Specifies the coordination number for a kind for the C9 term in DFT-D3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215359,10 +214556,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_E",
- "description": "Defines the E parameter of Siepmann potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_LONG_RANGE_CORRECTION",
+ "description": "Calculate a long range correction to the DFT-D3 model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215371,10 +214568,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_F",
- "description": "Defines the F parameter of Siepmann potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PARAMETER_FILE_NAME",
+ "description": "Name of the parameter file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215383,31 +214580,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_RCUT",
- "description": "Defines the cutoff parameter of Siepmann potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_R_CUTOFF",
+ "description": "Range of potential. The cutoff will be 2 times this value",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 350,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF",
- "description": "This section specifies the input parameters for Tersoff potential type.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_ALPHA",
- "description": "Defines the alpha parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_C9_TERM",
+ "description": "Calculate C9 terms in DFT-D3 model using reference coordination numbers",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215416,10 +214604,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_REFERENCE_FUNCTIONAL",
+ "description": "Use parameters for this specific density functional. For available D3 and D3(BJ)\nparameters see: http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html,\nhttp://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215428,10 +214616,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_A",
- "description": "Defines the A parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_SCALING",
+ "description": "XC Functional dependent scaling parameter, if set to zero CP2K attempts to guess\nthe xc functional that is in use and sets the associated scaling parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215440,10 +214628,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_BETA",
- "description": "Defines the beta parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
+ "description": "Type of potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215452,34 +214640,80 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_BIGD",
- "description": "Defines the D parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_VERBOSE_OUTPUT",
+ "description": "Extensive output for the DFT-D2 and DFT-D3 models",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_PRINT_DFTD",
+ "sub_section": "/packages/30/section_definitions/262",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 264,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL",
+ "description": "This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_BIGR",
- "description": "Defines the bigR parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Type of dispersion/vdW functional or potential to use",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_NON_LOCAL",
+ "sub_section": "/packages/30/section_definitions/261",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/263",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 265,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF",
+ "description": "Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_B",
- "description": "Defines the B parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF_EPS_CONV",
+ "description": "Convergence threshold for the solution of the Z-vector equations. The Z-vector\nequations have the form of a linear system of equations Ax=b, convergence is\nachieved when |Ax-b|<=EPS_CONV.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215488,22 +214722,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_C",
- "description": "Defines the c parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF_MAX_ITER",
+ "description": "Maximum number of iterations allowed for the solution of the Z-vector equations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 266,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_DIRECT_CANONICAL",
+ "description": "Parameters influencing the direct canonical method",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_D",
- "description": "Defines the d parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_DIRECT_CANONICAL_BIG_SEND",
+ "description": "Send big messages between processes (useful for >48 processors).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 267,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
+ "description": "Parameters the interaction potential in computing the biel integrals",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, TShPSC operator).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215512,10 +214776,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_H",
- "description": "Defines the h parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TRUNCATION_RADIUS",
+ "description": "Determines truncation radius for the truncated TShPSC potential. Only valid when\ndoing truncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215524,10 +214788,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA1",
- "description": "Defines the lambda1 parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL_TSHPSC_DATA",
+ "description": "Location of the file TShPSC.dat that contains the data for the evaluation of the\nTShPSC G0",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 268,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO",
+ "description": "Controls the printing basic info about MP2 method",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215536,10 +214821,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA2",
- "description": "Defines the lambda2 parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215548,10 +214833,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA3",
- "description": "Defines the lambda3 parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215560,10 +214845,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_N",
- "description": "Defines the n parameter of Tersoff potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215572,10 +214857,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_RCUT",
- "description": "Defines the cutoff parameter of the tersoff potential. This parameter is in\nprinciple already defined by the values of bigD and bigR. But it is necessary to\ndefine it when using the tersoff in conjuction with other potentials (for the\nsame atomic pair) in order to have the same consistent definition of RCUT for all\npotentials.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215586,17 +214871,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 351,
+ "m_parent_index": 269,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS",
- "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS",
+ "description": "Parameters influencing the optimization of the RI MP2 basis. Only exponents of non- contracted auxiliary basis can be optimized. An initial RI auxiliary basis has to be\nspecified.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_BASIS_SIZE",
+ "description": "Specifies the size of the auxiliary basis set automatically generated as initial\nguess. This will be effective only if RI_AUX_BASIS_SET in the KIND section and\nNUM_FUNC are not specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215607,8 +214892,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_I_REL",
+ "description": "Target accuracy in the relative deviation of the amplitudes calculated with and\nwithout RI approximation, (more details in Chem.Phys.Lett.294(1998)143).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215619,8 +214904,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_DELTA_RI",
+ "description": "Target accuracy in the absolute difference between the RI-MP2 and the exact MP2\nenergy, DRI=ABS(E_MP2-E_RI-MP2).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215631,8 +214916,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_EPS_DERIV",
+ "description": "The derivatives of the MP2 energy with respect to the exponents of the basis are\ncalculated numerically. The change in the exponent a_i employed for the numerical\nevaluation is defined as h_i=EPS_DERIV*a_i.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215643,8 +214928,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_RCUT",
- "description": "Defines the cutoff parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_MAX_ITER",
+ "description": "Specifies the maximum number of steps in the RI basis optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215655,8 +214940,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS_NUM_FUNC",
+ "description": "Specifies the number of function, for each angular momentum (s, p, d ...),\nemployed in the automatically generated initial guess. This will be effective only\nif RI_AUX_BASIS_SET in the KIND section is not specified.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 270,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE",
+ "description": "Parameters influencing the RI-SOS-MP2-Laplace method",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE_QUADRATURE_POINTS",
+ "description": "Number of quadrature points for the numerical integration in the RI-SOS-\nMP2-Laplace method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215665,10 +214971,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE_SIZE_INTEG_GROUP",
+ "description": "Group size for the integration in the Laplace method, that is the number of\nprocesses involved in the computation of each integration point. SIZE_INTEG_GROUP\nhas to be a multiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1)\nis automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215679,17 +214985,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 352,
+ "m_parent_index": 271,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT",
- "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2",
+ "description": "Parameters influencing the RI MP2 method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_ATOMS",
- "description": "Defines the atomic kind involved in the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2_BLOCK_SIZE",
+ "description": "Determines the blocking used for communication in RI-MP2. Larger BLOCK_SIZE\nreduces communication but requires more memory. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215700,8 +215006,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2_EPS_CANONICAL",
+ "description": "Threshold for discriminate if a given ij pairs of the unrelaxed MP2 density matrix\nhas to be calculated with a canonical reformulation based on the occupied\neigenvalues differences.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215712,8 +215018,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2_FREE_HFX_BUFFER",
+ "description": "Free the buffer containing the 4 center integrals used in the Hartree-Fock\nexchange calculation. This will be effective only for gradients calculations,\nsince for the energy only case, the buffers are released by default. (Right now\ndebugging only).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 272,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
+ "description": "Controls the printing basic info about hf method",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215722,10 +215049,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_RCUT",
- "description": "Defines the cutoff parameter of the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215734,10 +215061,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215746,10 +215073,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215758,10 +215085,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 273,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
+ "description": "All parameters needed in a HFX RI calculation",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_OPTIMIZATION",
+ "description": "Accuracy of iterative RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215770,10 +215118,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_EPS_SCREENING",
+ "description": "Accuracy of geminal integral evaluation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215782,10 +215130,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_VARIABLES",
- "description": "Defines the variable of the functional form.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI_MAX_ITER",
+ "description": "Maximum number of iteration in RI fit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215796,17 +215144,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 353,
+ "m_parent_index": 274,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN",
- "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
+ "description": "Sets up interaction potential if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_CUTOFF_RADIUS",
+ "description": "Determines cutoff radius for the truncated 1/r potential. Only valid when doing\ntruncated calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215817,8 +215165,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
+ "description": "Parameter for short/longrange interaction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215829,8 +215177,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
+ "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215841,8 +215189,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_MC",
- "description": "Defines the MC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_COULOMB",
+ "description": "Scales Hartree-Fock contribution arising from a coulomb potential. Only valid when\ndoing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215853,8 +215201,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_M",
- "description": "Defines the M parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_GAUSSIAN",
+ "description": "Scales Hartree-Fock contribution arising from a gaussian potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215865,8 +215213,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_SCALE_LONGRANGE",
+ "description": "Scales Hartree-Fock contribution arising from a longrange potential. Only valid\nwhen doing a mixed potential calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215877,8 +215225,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_T_C_G_DATA",
+ "description": "Location of the file t_c_g.dat that contains the data for the evaluation of the\ntruncated gamma function",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 275,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
+ "description": "Parameters influencing the load balancing of the HF",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_BLOCK_SIZE",
+ "description": "Determines the blocking used for the atomic quartet loops. A proper choice can\nspeedup the calculation. The default (-1) is automatic.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215887,10 +215256,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_NBINS",
+ "description": "Number of bins per process used to group atom quartets.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215899,10 +215268,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_VR0",
- "description": "Defines the VR0 parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE_RANDOMIZE",
+ "description": "This flag controls the randomization of the bin assignment to processes. For\nhighly ordered input structures with a bad load balance, setting this flag to TRUE\nmight improve.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215913,17 +215282,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 354,
+ "m_parent_index": 276,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
- "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
+ "description": "Sets up memory parameters for the storage of the ERI's if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_EPS_STORAGE_SCALING",
+ "description": "Scaling factor to scale eps_schwarz. Storage threshold for compression will be\nEPS_SCHWARZ*EPS_STORAGE_SCALING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215934,8 +215303,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_DISK_SPACE",
+ "description": "Defines the maximum amount of disk space [MB] used to store precomputed compressed\nfour-center integrals. If 0, nothing is stored to disk",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215946,8 +215315,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_MAX_MEMORY",
+ "description": "Defines the maximum amount of memory [MB] to be consumed by the full HFX module.\nAll temporary buffers and helper arrays are subtracted from this number. What\nremains will be used for storage of integrals. NOTE: This number is assumed to\nrepresent the memory available to one MPI process. When running a threaded\nversion, cp2k automatically takes care of distributing the memory among all the\nthreads within a process.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215958,8 +215327,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_STORAGE_LOCATION",
+ "description": "Loaction where ERI's are stored if MAX_DISK_SPACE /=0 Expects a path to a\ndirectory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215970,20 +215339,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY_TREAT_FORCES_IN_CORE",
+ "description": "Determines whether the derivative ERI's should be stored to RAM or not. Only\nmeaningful when performing Ehrenfest MD. Memory usage is defined via MAX_MEMORY,\ni.e. the memory is shared wit the energy ERI's.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 277,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
+ "description": "Sets up periodic boundary condition parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_SIGMA",
- "description": "Defines the SIGMA parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC_NUMBER_OF_SHELLS",
+ "description": "Number of shells taken into account for periodicity. By default, cp2k tries to\nautomatically evaluate this number. This algorithm might be to conservative,\nresulting in some overhead. You can try to adjust this number in order to make a\ncalculation cheaper.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -215994,17 +215372,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 355,
+ "m_parent_index": 278,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS",
- "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
+ "description": "Sets up screening parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ_FORCES",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold. This will be approximately the\naccuracy of the forces, and should normally be similar to EPS_SCF",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216015,8 +215393,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_EPS_SCHWARZ",
+ "description": "Screens the near field part of the electronic repulsion integrals using the\nSchwarz inequality for the given threshold.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216027,8 +215405,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_P_SCREEN_CORRECTION_FACTOR",
+ "description": "Recalculates integrals on the fly if the actual density matrix is larger by a\ngiven factor than the initial one. If the factor is set to 0.0_dp, this feature is\ndisabled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216039,8 +215417,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_ON_INITIAL_P",
+ "description": "Screen on an initial density matrix. For the first MD step this matrix must be\nprovided by a Restart File.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216051,20 +215429,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_RCUT",
- "description": "Defines the cutoff parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING_SCREEN_P_FORCES",
+ "description": "Screens the electronic repulsion integrals for the forces using the density\nmatrix. This results in a significant speedup for large systems, but might require\na somewhat tigher EPS_SCHWARZ_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 279,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF",
+ "description": "Sets up the Hartree-Fock parameters if requested",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_FRACTION",
+ "description": "The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard\nHartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential\ncalculation this should be set to 1.0, otherwise all parts are multiplied with\nthis factor.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216073,185 +215460,113 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX_BLOCKSIZE",
+ "description": "Improve the performance of pw_hfx at the cost of some additional memory by storing\nthe realspace representation of PW_HFX_BLOCKSIZE states.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 356,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14",
- "description": "This section specifies the input parameters for 1-4 NON-BONDED interactions.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT",
- "sub_section": "/packages/28/section_definitions/352",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN",
- "sub_section": "/packages/28/section_definitions/353",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
- "sub_section": "/packages/28/section_definitions/354",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PW_HFX",
+ "description": "Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored,\nand intended for debugging only.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS",
- "sub_section": "/packages/28/section_definitions/355",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_TREAT_LSD_IN_CORE",
+ "description": "Determines how spin denisities are taken into account. If true, the beta spin\ndensity is included via a second in core call. If false, alpha and beta spins are\ndone in one shot",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 357,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED",
- "description": "This section specifies the input parameters for NON-BONDED interactions.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD",
- "sub_section": "/packages/28/section_definitions/339",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
+ "sub_section": "/packages/30/section_definitions/272",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT",
- "sub_section": "/packages/28/section_definitions/340",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_HFX_RI",
+ "sub_section": "/packages/30/section_definitions/273",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES",
- "sub_section": "/packages/28/section_definitions/341",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/274",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE",
- "sub_section": "/packages/28/section_definitions/342",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
+ "sub_section": "/packages/30/section_definitions/275",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM",
- "sub_section": "/packages/28/section_definitions/343",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
+ "sub_section": "/packages/30/section_definitions/276",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT",
- "sub_section": "/packages/28/section_definitions/344",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/277",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN",
- "sub_section": "/packages/28/section_definitions/345",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV",
- "sub_section": "/packages/28/section_definitions/346",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES",
- "sub_section": "/packages/28/section_definitions/347",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP",
- "sub_section": "/packages/28/section_definitions/348",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN",
- "sub_section": "/packages/28/section_definitions/349",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF",
- "sub_section": "/packages/28/section_definitions/350",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS",
- "sub_section": "/packages/28/section_definitions/351",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF_SCREENING",
+ "sub_section": "/packages/30/section_definitions/278",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 358,
+ "m_parent_index": 280,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND",
- "description": "Specifies the out of plane bend potential of the MM system.(Only defined for atom quadruples which are also defined as an improper pattern in the topology.)",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA",
+ "description": "Parameters influencing the RI RPA method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_ATOMS",
- "description": "Defines the atomic kinds involved in the opbend.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_MINIMAX_QUADRATURE",
+ "description": "Use the Minimax quadrature scheme for performing the numerical integration.\nMaximum number of quadrature point limited to 20.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216262,8 +215577,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_KIND",
- "description": "Define the kind of out of plane bend potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_MM_STYLE",
+ "description": "Matrix multiplication style for the Q matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216274,8 +215589,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_K",
- "description": "Defines the force constant of the potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_QUADRATURE_POINTS",
+ "description": "Number of quadrature points for the numerical integration in the RI-RPA method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216286,29 +215601,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_PHI0",
- "description": "Defines the phase of the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_SIZE_FREQ_INTEG_GROUP",
+ "description": "Group size for frequency integration, that is the number of processes involved in\nthe computation of each integration point. SIZE_FREQ_INTEG_GROUP has to be a\nmultiple of GROUP_SIZE in the WF_CORRELATION section. The default (-1) is\nautomatic.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA_HF",
+ "sub_section": "/packages/30/section_definitions/279",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 359,
+ "m_parent_index": 281,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE",
- "description": "This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW",
+ "description": "Parameters for the GPW approach in Wavefunction-based Correlation methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE_ATOM",
- "description": "Defines the atomic kind of the scf quadrupole.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_CUTOFF",
+ "description": "The cutoff of the finest grid level in the MP2 gpw integration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216319,8 +215644,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE_CPOL",
- "description": "Defines the isotropic polarizability of the MM atom.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_EPS_FILTER",
+ "description": "Determines a threshold for the DBCSR based multiply (usually 10 times smaller than\nEPS_GRID).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_EPS_GRID",
+ "description": "Determines a threshold for the GPW based integration",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_PRINT_LEVEL",
+ "description": "How much output is written by the individual groups.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW_REL_CUTOFF",
+ "description": "Determines the grid at which a Gaussian is mapped.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216331,17 +215692,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 360,
+ "m_parent_index": 282,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SHELL",
- "description": "This section specifies the parameters for shell-model potentials",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION",
+ "description": "Sets up the Wavefunction-based Correlation parameters if requested",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_CORE_CHARGE",
- "description": "Partial charge assigned to the core (electron charge units)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CALC_COND_NUM",
+ "description": "Calculate the condition number of the (P|Q) matrix for the RI methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216352,8 +215713,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_K2_SPRING",
- "description": "Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-\nshell pair when a core-shell potential is employed.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_COL_BLOCK",
+ "description": "Size of the column block used in the SCALAPACK block cyclic data\ndistribution.Default is (COL_BLOCK=-1) is automatic. A proper choice can speedup\nthe parallel matrix multiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216364,8 +215725,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_K4_SPRING",
- "description": "Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-\nshell pair when a core-shell potential is employed. By default a harmonic spring\npotential is used, i.e. k4 is zero.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_GROUP_SIZE",
+ "description": "Group size used in the computation of the integrals. Default is to use all\nprocessors (GROUP_SIZE=-1).A smaller group size (for example the node size), might\na better choice if the actual MP2 time is large compared to integral computation\ntime. This is usually the case if the total number of processors is not too large.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216376,8 +215737,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_MASS_FRACTION",
- "description": "Fraction of the mass of the atom to be assigned to the shell",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MEMORY",
+ "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216388,8 +215749,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_MAX_DISTANCE",
- "description": "Assign a maximum elongation of the spring, if negative no limit is imposed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_METHOD",
+ "description": "Which method should be used to compute the MP2 energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216400,8 +215761,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SECTION_PARAMETERS",
- "description": "The kind for which the shell potential parameters are given",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_ROW_BLOCK",
+ "description": "Size of the row block used in the SCALAPACK block cyclic data distribution.Default\nis (ROW_BLOCK=-1) is automatic. A proper choice can speedup the parallel matrix\nmultiplication in the case of RI-RPA and RI-SOS-MP2-Laplace.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216412,8 +215773,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SHELL_CHARGE",
- "description": "Partial charge assigned to the shell (electron charge units)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_SCALE_S",
+ "description": "Scaling factor of the singlet energy component (opposite spin, OS).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216424,29 +215785,103 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SHELL_CUTOFF",
- "description": "Define a screening function to exclude some neighbors of the shell when\nelectrostatic interaction are considered, if negative no screening is operated",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_SCALE_T",
+ "description": "Scaling factor of the triplet energy component (same spin, SS).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_CPHF",
+ "sub_section": "/packages/30/section_definitions/265",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_DIRECT_CANONICAL",
+ "sub_section": "/packages/30/section_definitions/266",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/267",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MP2_INFO",
+ "sub_section": "/packages/30/section_definitions/268",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_OPT_RI_BASIS",
+ "sub_section": "/packages/30/section_definitions/269",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_LAPLACE",
+ "sub_section": "/packages/30/section_definitions/270",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_MP2",
+ "sub_section": "/packages/30/section_definitions/271",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_RI_RPA",
+ "sub_section": "/packages/30/section_definitions/280",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_WFC_GPW",
+ "sub_section": "/packages/30/section_definitions/281",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 361,
+ "m_parent_index": 283,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE",
- "description": "specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential)",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
+ "description": "Uses the Becke 88 longrange exchange functional in an adiabatic fashion",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_EMAX_ACCURACY",
- "description": "Specify the maximum value of energy used to check the accuracy requested through\nEPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the\nrequested accuracy",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_LAMBDA",
+ "description": "Defines the parameter of the adiabatic curve",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216457,8 +215892,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_EMAX_SPLINE",
- "description": "Specify the maximum value of the potential up to which splines will be constructed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_OMEGA",
+ "description": "Potential parameter in erf(omega*r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216469,8 +215904,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_EPS_SPLINE",
- "description": "Specify the threshold for the choice of the number of points used in the splines\n(comparing the splined value with the analytically evaluated one)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216481,20 +215916,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_NPOINTS",
- "description": "Override the default search for an accurate spline by specifying a fixed number of\nspline points.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 284,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR",
+ "description": "Uses the Becke 88 longrange exchange functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_R0_NB",
- "description": "Specify the minimum value of the distance interval that brackets the value of\nemax_spline.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_OMEGA",
+ "description": "Potential parameter in erf(omega*r)/r",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216503,10 +215947,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_RCUT_NB",
- "description": "Cutoff radius for nonbonded interactions. This value overrides the value\nspecified in the potential definition and is global for all potentials.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216515,10 +215959,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_UNIQUE_SPLINE",
- "description": "For few potentials (Lennard-Jones) one global optimal spline is generated instead\nof different optimal splines for each kind of potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216529,17 +215973,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 362,
+ "m_parent_index": 285,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_TORSION",
- "description": "Specifies the torsion potential of the MM system.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88",
+ "description": "Uses the Becke 88 exchange functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_ATOMS",
- "description": "Defines the atomic kinds involved in the tors.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216550,20 +215994,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_KIND",
- "description": "Define the kind of torsion potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 286,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97",
+ "description": "Uses the Becke 97 exchange correlation functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_K",
- "description": "Defines the force constant of the potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_PARAMETRIZATION",
+ "description": "switches between the B97 and Grimme parametrization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216572,55 +216025,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_M",
- "description": "Defines the multiplicity of the potential.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_PHI0",
- "description": "Defines the phase of the potential.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 363,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD",
- "description": "Section specifying information regarding how to set up properly a force_field for the classical calculations.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DO_NONBONDED",
- "description": "Controls the computation of all the real-sapce (short-range) nonbonded\ninteractions. This also includes the real-space corrections for excluded or scaled\n1-2, 1-3 and 1-4 interactions. When set to F, the neighborlists are not created\nand all interactions that depend on them are not computed.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_EI_SCALE14",
- "description": "Scaling factor for the electrostatics 1-4",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216631,8 +216039,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IGNORE_MISSING_CRITICAL_PARAMS",
- "description": "Do not abort when critical force-field parameters are missing. CP2K will run as if\nthe terms containing the missing parameters are zero.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_SCALE_X",
+ "description": "scales the exchange part of the functional, if -1 the default for the given\nparametrization is used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216643,32 +216051,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_MULTIPLE_POTENTIAL",
- "description": "Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different\nkinds of potential. Useful for piecewise defined potentials.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_PARM_FILE_NAME",
- "description": "Specifies the filename that contains the parameters of the FF.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 287,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
+ "description": "Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_PARMTYPE",
- "description": "Define the kind of torsion potential",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_CUTOFF_RADIUS",
+ "description": "Defines the cutoff radius for the truncation. If put to zero, the standard full\nrange potential will be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216677,10 +216082,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHIFT_CUTOFF",
- "description": "Add a constant energy shift to the real-space non-bonding interactions (both Van\nder Waals and electrostatic) such that the energy at the cutoff radius is zero.\nThis makes the non-bonding interactions continuous at the cutoff.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_GAMMA",
+ "description": "Parameter in the exchange hole. Usually this is put to 1.0 or 0.8",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216689,10 +216094,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_VDW_SCALE14",
- "description": "Scaling factor for the VDW 1-4",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216701,137 +216106,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_ZBL_SCATTERING",
- "description": "A short range repulsive potential is added, to simulate collisions and scattering.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND",
- "sub_section": "/packages/28/section_definitions/332",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BOND",
- "sub_section": "/packages/28/section_definitions/333",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGES",
- "sub_section": "/packages/28/section_definitions/334",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE",
- "sub_section": "/packages/28/section_definitions/335",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE",
- "sub_section": "/packages/28/section_definitions/337",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER",
- "sub_section": "/packages/28/section_definitions/338",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14",
- "sub_section": "/packages/28/section_definitions/356",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED",
- "sub_section": "/packages/28/section_definitions/357",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND",
- "sub_section": "/packages/28/section_definitions/358",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE",
- "sub_section": "/packages/28/section_definitions/359",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SHELL",
- "sub_section": "/packages/28/section_definitions/360",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE",
- "sub_section": "/packages/28/section_definitions/361",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_TORSION",
- "sub_section": "/packages/28/section_definitions/362",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 364,
+ "m_parent_index": 288,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_NEIGHBOR_LISTS",
- "description": "This section specifies the input parameters for the construction of neighbor lists.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF",
+ "description": "Uses the BEEFvdW exchange functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_NEIGHBOR_LISTS_GEO_CHECK",
- "description": "This keyword enables the check that two atoms are never below the minimum value\nused to construct the splines during the construction of the neighbouring list.\nDisabling this keyword avoids CP2K to abort in case two atoms are below the\nminimum value of the radius used to generate the splines.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216842,20 +216141,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_NEIGHBOR_LISTS_NEIGHBOR_LISTS_FROM_SCRATCH",
- "description": "This keyword enables the building of the neighbouring list from scratch.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 289,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_CS1",
+ "description": "Uses the CS1 functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_NEIGHBOR_LISTS_VERLET_SKIN",
- "description": "Defines the Verlet Skin for the generation of the neighbor lists",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_CS1_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216866,17 +216174,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 365,
+ "m_parent_index": 290,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES",
- "description": "Enables the use of multipoles in the treatment of the electrostatics.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09",
+ "description": "Combination of three different exchange hole models",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_EPS_POL",
- "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian\ndipoles components",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216887,8 +216195,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
- "description": "Specify the maximum number of iterations for induced dipoles",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_GAMMA",
+ "description": "Parameter for Becke Roussel hole",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216899,8 +216207,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
- "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216911,8 +216219,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_POL_SCF",
- "description": "Specify the method to obtain self consistent induced multipole moments.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 291,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH",
+ "description": "Uses the HCTH class of functionals",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH_PARAMETER_SET",
+ "description": "Which version of the parameters should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216921,10 +216250,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_SECTION_PARAMETERS",
- "description": "Controls the activation of the Multipoles",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216935,17 +216264,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 366,
+ "m_parent_index": 292,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID",
- "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA",
+ "description": "Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the\ncomputation of the kinetic energy in the Kim-Gordon method.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_DISTRIBUTION_LAYOUT",
- "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA_FUNCTIONAL",
+ "description": "Which one of the KE_GGA functionals should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216956,20 +216285,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 293,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC",
+ "description": "To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_HALO_REDUCTION_FACTOR",
- "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_FUNCTIONAL",
+ "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216978,10 +216316,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_LOCK_DISTRIBUTION",
- "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
+ "description": "parameters of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -216990,10 +216328,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_MAX_DISTRIBUTED_LEVEL",
- "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_SCALE",
+ "description": "scaling factors of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217002,10 +216340,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_MEMORY_FACTOR",
- "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217016,17 +216354,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 367,
+ "m_parent_index": 294,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD",
- "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
+ "description": "LDA exchange hole model in truncated coulomb potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_ALPHA",
- "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small\nsystems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to\nobtain O(N**1.5) scaling for ewald.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217037,8 +216375,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_EPSILON",
- "description": "tolerance of gaussians for fft interpolation (PME only)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217049,20 +216387,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_EWALD_ACCURACY",
- "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of\nthe cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well\nas the construction of the neighbor lists (if the cutoff for non-bonded terms is\nsmaller than the value employed to compute the EWALD real-space term). This\nkeyword has no effect on the reciprocal space term (which can be tuned\nindependently).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 295,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC",
+ "description": "Uses functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_EWALD_TYPE",
- "description": "The type of ewald you want to perform.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_FUNCTIONAL",
+ "description": "names of the functionals, see also\nhttp://www.tddft.org/programs/octopus/wiki/index.php/Libxc:manual .The precise\nlist of available functionals depends on the version of libxc interfaced\n(currently 2.0.1).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217071,10 +216418,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_GMAX",
- "description": "number of grid points (SPME and EWALD). If a single number is specified,the same\nnumber of points is used for all three directions on the grid.If three numbers are\ngiven, each direction can have a different number of points.The number of points\nneeds to be FFTable (which depends on the library used) and odd for EWALD.The\noptimal number depends e.g. on alpha and the size of the cell. 1 point per\nAngstrom is common.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
+ "description": "parameters of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217083,10 +216430,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_NS_MAX",
- "description": "number of grid points on small mesh (PME only), should be odd.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_SCALE",
+ "description": "scaling factors of the functionals",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217095,61 +216442,64 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_O_SPLINE",
- "description": "order of the beta-Euler spline (SPME only)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 296,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
+ "description": "Uses the LYP correlation functional in an adiabatic fashion",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RCUT",
- "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME).\nIf present, overwrites the estimate of EWALD_ACCURACY and may affect the\nconstruction of the neighbor lists for non-bonded terms (in FIST), if the value\nspecified is larger than the cutoff for non-bonded interactions.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_LAMBDA",
+ "description": "Defines the parameter of the adiabatic curve.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES",
- "sub_section": "/packages/28/section_definitions/365",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID",
- "sub_section": "/packages/28/section_definitions/366",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC_SECTION_PARAMETERS",
+ "description": "activates the functional",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 368,
+ "m_parent_index": 297,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MT",
- "description": "Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious\nartefacts can result if the cell is much smaller).",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP",
+ "description": "Uses the LYP functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MT_ALPHA",
- "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217160,8 +216510,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MT_REL_CUTOFF",
- "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section.\nThe result gives the cutoff at which the 1/r non-periodic FFT3D is\nevaluated.Default is 2.0",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217172,17 +216522,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 369,
+ "m_parent_index": 298,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE",
- "description": "Controls the checking of the G-space term Spline Interpolation.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX",
+ "description": "Uses the OPTX functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217193,20 +216543,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 299,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C",
+ "description": "Uses the P86C functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217215,22 +216574,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 300,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PADE",
+ "description": "Uses the PADE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PADE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217241,17 +216609,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 370,
+ "m_parent_index": 301,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
+ "description": "PBE exchange hole model in trucanted coulomb potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_CUTOFF_RADIUS",
+ "description": "Defines cutoff for lower integration boundary",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217262,8 +216630,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217274,32 +216642,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217310,17 +216654,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 371,
+ "m_parent_index": 302,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR",
- "description": "controls the interpolation for the G-space term",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE",
+ "description": "Uses the PBE functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_PARAMETRIZATION",
+ "description": "switches between the different parametrizations of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217331,8 +216675,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217343,8 +216687,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217355,51 +216699,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/370",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 372,
+ "m_parent_index": 303,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
- "description": "Controls the printing of basic information during the run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92",
+ "description": "Uses the PerdewWang correlation functional.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
+ "description": "Which one of parametrizations should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217410,8 +216732,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92_SCALE",
+ "description": "Scaling of the energy functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217422,32 +216744,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217458,17 +216756,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 373,
+ "m_parent_index": 304,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE",
- "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81",
+ "description": "Uses the PZ functional.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_ANALYTICAL_GTERM",
- "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
+ "description": "Which one of parametrizations should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217479,8 +216777,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217491,67 +216789,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_NGRIDS",
- "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_RCUT",
- "description": "Real space cutoff for the Ewald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE",
- "sub_section": "/packages/28/section_definitions/369",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/371",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/372",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 374,
+ "m_parent_index": 305,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_WAVELET",
- "description": "Sets up parameters of wavelet based poisson solver.This solver allows for non- periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only\nPERIODIC XZ).It does not require very large unit cells, only that the density goes to\nzero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW",
+ "description": "Uses the TFW functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_WAVELET_SCF_TYPE",
- "description": "Type of scaling function used in the wavelet approach, the total energy depends on\nthis choice,and the convergence with respect to cutoff depends on the selected\nscaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217562,117 +216822,38 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 375,
+ "m_parent_index": 306,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON",
- "description": "Sets up the poisson resolutor.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TF",
+ "description": "Uses the TF functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_PERIODIC",
- "description": "Specify the directions on wich apply PBC. Important notice, this only applies to\nthe electrostatics. See the CELL section to specify the periodicity used for e.g.\nthe pair lists. Typically the settings should be the same.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_POISSON_SOLVER",
- "description": "Specify which kind of solver to use to solve the Poisson equation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TF_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD",
- "sub_section": "/packages/28/section_definitions/367",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MT",
- "sub_section": "/packages/28/section_definitions/368",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE",
- "sub_section": "/packages/28/section_definitions/373",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_WAVELET",
- "sub_section": "/packages/28/section_definitions/374",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 376,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM",
- "description": "This section contains all information to run a MM calculation.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD",
- "sub_section": "/packages/28/section_definitions/363",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_NEIGHBOR_LISTS",
- "sub_section": "/packages/28/section_definitions/364",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON",
- "sub_section": "/packages/28/section_definitions/375",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 377,
+ "m_parent_index": 307,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS",
+ "description": "Uses the TPSS functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217683,8 +216864,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217695,20 +216876,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 308,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN",
+ "description": "Uses the VWN functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN_FUNCTIONAL_TYPE",
+ "description": "Which version of the VWN functional should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217717,10 +216907,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN_SCALE_C",
+ "description": "scales the correlation part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217729,22 +216919,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 309,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA",
+ "description": "Uses the XALPHA (SLATER) functional.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217753,10 +216952,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217765,22 +216964,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_XA",
+ "description": "Value of the xa parameter (this does not change the exponent, just the mixing)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 310,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA",
+ "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA_FUNCTIONAL",
+ "description": "Which one of the XGGA functionals should be used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217789,22 +216997,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 311,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE",
+ "description": "Uses the short range PBE functional",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
+ "description": "screening parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217813,10 +217030,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
+ "description": "scales the exchange part of the original hole PBE-functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217825,10 +217042,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SCALE_X",
+ "description": "scales the exchange part of the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217837,10 +217054,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
+ "description": "activates the functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217851,125 +217068,272 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 378,
+ "m_parent_index": 312,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL",
+ "description": "The xc functional to use",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_SECTION_PARAMETERS",
+ "description": "Shortcut for the most common functional combinations.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC",
+ "sub_section": "/packages/30/section_definitions/283",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88_LR",
+ "sub_section": "/packages/30/section_definitions/284",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE88",
+ "sub_section": "/packages/30/section_definitions/285",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97",
+ "sub_section": "/packages/30/section_definitions/286",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE_ROUSSEL",
+ "sub_section": "/packages/30/section_definitions/287",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BEEF",
+ "sub_section": "/packages/30/section_definitions/288",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_MD",
- "description": "Iteration level for the MD steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_CS1",
+ "sub_section": "/packages/30/section_definitions/289",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_GV09",
+ "sub_section": "/packages/30/section_definitions/290",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_HCTH",
+ "sub_section": "/packages/30/section_definitions/291",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA",
+ "sub_section": "/packages/30/section_definitions/292",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_LIBXC",
+ "sub_section": "/packages/30/section_definitions/293",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LDA_HOLE_T_C_LR",
+ "sub_section": "/packages/30/section_definitions/294",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LIBXC",
+ "sub_section": "/packages/30/section_definitions/295",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP_ADIABATIC",
+ "sub_section": "/packages/30/section_definitions/296",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_LYP",
+ "sub_section": "/packages/30/section_definitions/297",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_OPTX",
+ "sub_section": "/packages/30/section_definitions/298",
+ "repeats": true
+ },
+ {
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+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_P86C",
+ "sub_section": "/packages/30/section_definitions/299",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PADE",
+ "sub_section": "/packages/30/section_definitions/300",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_HOLE_T_C_LR",
+ "sub_section": "/packages/30/section_definitions/301",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE",
+ "sub_section": "/packages/30/section_definitions/302",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PW92",
+ "sub_section": "/packages/30/section_definitions/303",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81",
+ "sub_section": "/packages/30/section_definitions/304",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW",
+ "sub_section": "/packages/30/section_definitions/305",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TF",
+ "sub_section": "/packages/30/section_definitions/306",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS",
+ "sub_section": "/packages/30/section_definitions/307",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN",
+ "sub_section": "/packages/30/section_definitions/308",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 26,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA",
+ "sub_section": "/packages/30/section_definitions/309",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XGGA",
+ "sub_section": "/packages/30/section_definitions/310",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE",
+ "sub_section": "/packages/30/section_definitions/311",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 313,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_GRID",
+ "description": "The xc parameters used when calculating the xc on the grid",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_GRID_USE_FINER_GRID",
+ "description": "Uses a finer grid only to calculate the xc",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217978,10 +217342,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_GRID_XC_DERIV",
+ "description": "The method used to compute the derivatives",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -217990,22 +217354,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_GRID_XC_SMOOTH_RHO",
+ "description": "The density smoothing used for the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 314,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP",
+ "description": "Uses the SAOP potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP_ALPHA",
+ "description": "Value of the alpha parameter (default = 1.19).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218014,10 +217387,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP_BETA",
+ "description": "Value of the beta parameter (default = 0.01).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218026,10 +217399,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP_K_RHO",
+ "description": "Value of the K_rho parameter (default = 0.42).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218040,17 +217413,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 379,
+ "m_parent_index": 315,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D",
- "description": "Each node prints out its distribution info ...",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL",
+ "description": "The xc potential to use (CAREFUL: xc potential here refers to potentials that are not derived from an xc functional, but rather are modelled directly. Therefore there is no\nconsistent xc energy available. To still get an energy expression, see ENERGY below",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_ENERGY",
+ "description": "How to determine the total energy.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL_SAOP",
+ "sub_section": "/packages/30/section_definitions/314",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 316,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC",
+ "description": "parameters needed calculate the xc potential",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_DENSITY_CUTOFF",
+ "description": "The cutoff on the density used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218061,8 +217465,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_DENSITY_SMOOTH_CUTOFF_RANGE",
+ "description": "Parameter for the smoothing procedure inxc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218073,8 +217477,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_FUNCTIONAL_ROUTINE",
+ "description": "Select the code for xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218085,8 +217489,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_GRADIENT_CUTOFF",
+ "description": "The cutoff on the gradient of the density used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218097,8 +217501,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_TAU_CUTOFF",
+ "description": "The cutoff on tau used by the xc calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218111,25 +217515,73 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH",
- "sub_section": "/packages/28/section_definitions/378",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_ADIABATIC_RESCALING",
+ "sub_section": "/packages/30/section_definitions/252",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_HF",
+ "sub_section": "/packages/30/section_definitions/260",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_VDW_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/264",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_WF_CORRELATION",
+ "sub_section": "/packages/30/section_definitions/282",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL",
+ "sub_section": "/packages/30/section_definitions/312",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_GRID",
+ "sub_section": "/packages/30/section_definitions/313",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/315",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 380,
+ "m_parent_index": 317,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT",
+ "description": "parameter needed by dft programs",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_BASIS_SET_FILE_NAME",
+ "description": "Name of the basis set file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218140,8 +217592,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_CHARGE",
+ "description": "The total charge of the system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218152,8 +217604,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_EXCITATIONS",
+ "description": "If excitations should be calculated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218164,8 +217616,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_GEMINAL_FILE_NAME",
+ "description": "Name of the geminal basis set file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218176,8 +217628,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_MULTIPLICITY",
+ "description": "Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and\nso on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number\nof electrons.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218188,8 +217640,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_PLUS_U_METHOD",
+ "description": "Method employed for the calculation of the DFT+U contribution",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218200,8 +217652,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_POTENTIAL_FILE_NAME",
+ "description": "Name of the pseudo potential file, may include a path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218212,8 +217664,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_RELAX_MULTIPLICITY",
+ "description": "Do not enforce the occupation of alpha and beta MOs due to the initially defined\nmultiplicity, but rather follow an Aufbau principle. A threshold value greater\nthan zero activates this option. Larger threshold values increase the probability\nfor a spin flip. This option is only valid for unrestricted (i.e. spin polarised)\nKohn-Sham (UKS) calculations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218224,8 +217676,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_ROKS",
+ "description": "Requests a restricted open Kohn-Sham calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218236,8 +217688,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SUBCELLS",
+ "description": "Read the grid size for subcell generation in the construction of neighbor lists.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218248,8 +217700,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SURF_DIP_DIR",
+ "description": "Cartesian axis parallel to surface normal.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218260,8 +217712,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_SURFACE_DIPOLE_CORRECTION",
+ "description": "For slab calculations with asymmetric geometries, activate the correction of the\nelectrostatic potential with by compensating for the surface dipole. Implemented\nonly for slabs with normal parallel to one Cartesian axis. The normal direction\nis given by the keyword SURF_DIP_DIR",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218272,8 +217724,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_UKS",
+ "description": "Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin\nrestriction is applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218284,20 +217736,239 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_DFT_WFN_RESTART_FILE_NAME",
+ "description": "Name of the wavefunction restart file, may include a path. If no file is\nspecified, the default is to open the file as generated by the wfn restart print\nkey.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_ALMO_SCF",
+ "sub_section": "/packages/30/section_definitions/92",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_AUXILIARY_DENSITY_MATRIX_METHOD",
+ "sub_section": "/packages/30/section_definitions/93",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_DENSITY_FITTING",
+ "sub_section": "/packages/30/section_definitions/95",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EFIELD",
+ "sub_section": "/packages/30/section_definitions/99",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_DENSITY",
+ "sub_section": "/packages/30/section_definitions/100",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/101",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_EXTERNAL_VXC",
+ "sub_section": "/packages/30/section_definitions/102",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KG_METHOD",
+ "sub_section": "/packages/30/section_definitions/103",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_KPOINTS",
+ "sub_section": "/packages/30/section_definitions/104",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOCALIZE",
+ "sub_section": "/packages/30/section_definitions/105",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LOW_SPIN_ROKS",
+ "sub_section": "/packages/30/section_definitions/106",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_LS_SCF",
+ "sub_section": "/packages/30/section_definitions/111",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID",
+ "sub_section": "/packages/30/section_definitions/115",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_PERIODIC_EFIELD",
+ "sub_section": "/packages/30/section_definitions/116",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_POISSON",
+ "sub_section": "/packages/30/section_definitions/127",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_QS",
+ "sub_section": "/packages/30/section_definitions/149",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_REAL_TIME_PROPAGATION",
+ "sub_section": "/packages/30/section_definitions/150",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_RELATIVISTIC",
+ "sub_section": "/packages/30/section_definitions/151",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS",
+ "sub_section": "/packages/30/section_definitions/154",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCF",
+ "sub_section": "/packages/30/section_definitions/165",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCRF",
+ "sub_section": "/packages/30/section_definitions/169",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SIC",
+ "sub_section": "/packages/30/section_definitions/170",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT",
+ "sub_section": "/packages/30/section_definitions/237",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TRANSPORT",
+ "sub_section": "/packages/30/section_definitions/238",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS",
+ "sub_section": "/packages/30/section_definitions/251",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC",
+ "sub_section": "/packages/30/section_definitions/316",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 318,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_EIP",
+ "description": "This section contains all information to run an Empirical Interatomic Potential (EIP) calculation.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_EIP_EIP_MODEL",
+ "description": "Selects the empirical interaction potential model",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218308,17 +217979,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 381,
+ "m_parent_index": 319,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D",
- "description": "Controls the printing of the distribution of matrix blocks,...",
+ "name": "x_cp2k_section_input_FORCE_EVAL_EP",
+ "description": "parameter needed by an ep calculation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_EP_AT_PER_MOL",
+ "description": "Number of atoms in each molecule (at the moment only uniform system cam be\nhandled)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218329,8 +218000,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_EP_COMP_INPUT",
+ "description": "Path to the input to be used for the component of the main system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218341,8 +218012,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_EP_E0_ONLY",
+ "description": "If only e0 should be calculated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218353,8 +218024,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_EP_EPS_LIN_SOLV",
+ "description": "Requested convergence of the linear solver (for psi1)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218365,39 +218036,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_EP_ROTATE",
+ "description": "If rotations from a unique set of coefficients should be used or if single\nmolecule optimizations generate it",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH",
- "sub_section": "/packages/28/section_definitions/380",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_EP_START_COEFFS",
+ "description": "Starting coefficients for roatation based ep",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 382,
+ "m_parent_index": 320,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION",
- "description": "Controls the printing of the distribution of molecules, atoms, ...",
+ "name": "x_cp2k_section_input_FORCE_EVAL_EXTERNAL_POTENTIAL",
+ "description": "Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_ATOMS_LIST",
+ "description": "Specifies the atoms on which the external potential will act",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218408,8 +218081,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218420,8 +218093,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218432,8 +218105,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_FUNCTION",
+ "description": "Specifies the functional form in mathematical notation. Variables must be the\natomic coordinates (X,Y,Z).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218444,39 +218117,74 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_EXTERNAL_POTENTIAL_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 321,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_COUPLING",
+ "description": "Coupling between two force_eval: E=(E1+E2 - sqrt((E1-E2)**2+4*H12**2))/2",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH",
- "sub_section": "/packages/28/section_definitions/377",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_COUPLING_COUPLING_PARAMETER",
+ "description": "Coupling parameter H12 used in the coupling",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 383,
+ "m_parent_index": 322,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_GENERIC",
+ "description": "User driven coupling between two or more force_eval.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218487,8 +218195,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218499,8 +218207,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_MIXING_FUNCTION",
+ "description": "Specifies the mixing functional form in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218511,8 +218219,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218523,8 +218231,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218535,8 +218243,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218547,32 +218255,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GENERIC_VARIABLES",
+ "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 323,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_LINEAR",
+ "description": "Linear combination between two force_eval: F= lambda F1 + (1-lambda) F2",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_LINEAR_LAMBDA",
+ "description": "Specify the mixing parameter lambda in the formula:",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 324,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT",
+ "description": "Fragment definition",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT_DEFAULT_KEYWORD",
+ "description": "Starting and ending atomic index defining one fragment must be provided",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218581,10 +218307,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT_MAP",
+ "description": "Provides the index of the fragment of the MIXED force_eval mapped on the locally\ndefined fragment.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218593,22 +218319,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT_SECTION_PARAMETERS",
+ "description": "Defines the index of the fragment defined",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 325,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT",
+ "description": "Fragment definition",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT_DEFAULT_KEYWORD",
+ "description": "Starting and ending atomic index defining one fragment must be provided",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218617,22 +218352,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT_SECTION_PARAMETERS",
+ "description": "Defines the index of the fragment defined",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 326,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED",
+ "description": "Defines the fragments for the mixed force_eval (reference)",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED_FRAGMENT",
+ "sub_section": "/packages/30/section_definitions/325",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 327,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL",
+ "description": "Defines the fragments and the mapping for each force_eval (an integer index (ID) needs to be provided as parameter)",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_DEFINE_FRAGMENTS",
+ "description": "Specify the fragments definition of the force_eval through the fragments of the\nforce_eval_mixed. This avoids the pedantic definition of the fragments for the\nforce_eval, assuming the order of the fragments for the specified force_eval is\nthe same as the sequence of integers provided. Easier to USE should be preferred\nto the specification of the single fragments.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218641,43 +218402,66 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_SECTION_PARAMETERS",
+ "description": "Defines the index of the force_eval for which fragments and mappings are provided",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_FRAGMENT",
+ "sub_section": "/packages/30/section_definitions/324",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 384,
+ "m_parent_index": 328,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES",
- "description": "Controls the printing of the forces after each force evaluation",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING",
+ "description": "Defines the mapping of atoms for the different force_eval with the mixed force_eval. The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the\nsame geometrical structure). The mapping is based on defining fragments and the\nmapping the fragments between the several force_eval and the mixed force_eval",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL_MIXED",
+ "sub_section": "/packages/30/section_definitions/326",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING_FORCE_EVAL",
+ "sub_section": "/packages/30/section_definitions/327",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 329,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_RESTRAINT",
+ "description": "Restraint between two force_eval: E = E1 + k*(E1-E2-t)**2",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_RESTRAINT_RESTRAINT_STRENGTH",
+ "description": "Strength of the restraint (k) in k*(E1-E2-t)**2",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218686,22 +218470,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_RESTRAINT_RESTRAINT_TARGET",
+ "description": "Target value of the restraint (t)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 330,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED",
+ "description": "This section contains all information to run with a hamiltonian defined by a mixing of force_evals",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_GROUP_PARTITION",
+ "description": "gives the exact number of processors for each group. If not specified processors\nallocated will be equally distributed for the specified subforce_eval, trying to\nbuild a number of groups equal to the number of subforce_eval specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218710,10 +218503,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_NDIGITS",
- "description": "Specifies the number of digits used for the printing of the forces",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_MIXING_TYPE",
+ "description": "The type of mixing to be employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218722,10 +218515,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MIXED_NGROUPS",
+ "description": "Gives the wanted number of groups. If not specified the number of groups is set to\nthe number of subforce_eval defined.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218738,25 +218531,57 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES_EACH",
- "sub_section": "/packages/28/section_definitions/383",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_COUPLING",
+ "sub_section": "/packages/30/section_definitions/321",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_GENERIC",
+ "sub_section": "/packages/30/section_definitions/322",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_LINEAR",
+ "sub_section": "/packages/30/section_definitions/323",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_MAPPING",
+ "sub_section": "/packages/30/section_definitions/328",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/329",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 385,
+ "m_parent_index": 331,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB",
+ "description": "Specifies the Urey-Bradley potential between the external atoms defining the angle",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_CS",
+ "description": "Defines the cubic stretch term.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218767,8 +218592,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_KIND",
+ "description": "Define the kind of Urey-Bradleypotential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218779,8 +218604,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_K",
+ "description": "Defines the force constant of the potential. For MORSE potentials 2 numbers are\nexpected. For QUARTIC potentials 3 numbers are expected.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218791,32 +218616,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_R0",
+ "description": "Defines the equilibrium distance.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 332,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND",
+ "description": "Specifies the bend potential of the MM system.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_ATOMS",
+ "description": "Defines the atomic kinds involved in the bend.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218825,10 +218647,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_CB",
+ "description": "Defines the the cubic force constant of the bend",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218837,10 +218659,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KBS12",
+ "description": "Mixed bend stretch parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218849,10 +218671,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KBS32",
+ "description": "Mixed bend stretch parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218861,10 +218683,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KIND",
+ "description": "Define the kind of bend potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218873,10 +218695,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_KSS",
+ "description": "Mixed bend stretch parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218885,10 +218707,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_K",
+ "description": "Defines the force constant of the potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218897,10 +218719,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_R012",
+ "description": "Mixed bend stretch parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218909,10 +218731,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_R032",
+ "description": "Mixed bend stretch parameter",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218921,31 +218743,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_THETA0",
+ "description": "Defines the equilibrium angle.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB",
+ "sub_section": "/packages/30/section_definitions/331",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 386,
+ "m_parent_index": 333,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION",
- "description": "Controls the printing of information regarding the PW and RS grid structures.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BOND",
+ "description": "Specifies the bond potential",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_ATOMS",
+ "description": "Defines the atomic kinds involved in the bond.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218956,8 +218788,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_CS",
+ "description": "Defines the cubic stretch term.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218968,8 +218800,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_KIND",
+ "description": "Define the kind of Bondpotential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218980,8 +218812,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_K",
+ "description": "Defines the force constant of the potential. For MORSE potentials 2 numbers are\nexpected. For QUARTIC potentials 3 numbers are expected.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -218992,39 +218824,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_R0",
+ "description": "Defines the equilibrium distance.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 334,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGES",
+ "description": "Allow to specify an array of classical charges, thus avoiding the packing and permitting the usage of different charges for same atomic types.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH",
- "sub_section": "/packages/28/section_definitions/385",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_CHARGES_DEFAULT_KEYWORD",
+ "description": "Value of the charge for the individual atom. Order MUST reflect the one specified\nfor the geometry.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 387,
+ "m_parent_index": 335,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE",
+ "description": "This section specifies the charge of the MM atoms",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE_ATOM",
+ "description": "Defines the atomic kind of the charge.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219035,8 +218878,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE_CHARGE",
+ "description": "Defines the charge of the MM atom in electron charge unit.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 336,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING",
+ "description": "This section specifies optional electric field damping for the polarizable atoms.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_ATOM",
+ "description": "Defines the atomic kind for this damping function.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_BIJ",
+ "description": "Defines the BIJ parameter for this damping.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219047,8 +218923,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_CIJ",
+ "description": "Defines the CIJ parameter for this damping.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219059,8 +218935,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_ORDER",
+ "description": "Defines the order for this damping.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219071,20 +218947,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING_TYPE",
+ "description": "Defines the damping type.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 337,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE",
+ "description": "This section specifies that we will perform an SCF dipole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_APOL",
+ "description": "Defines the isotropic polarizability of the MM atom.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219093,22 +218978,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_ATOM",
+ "description": "Defines the atomic kind of the scf dipole.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING",
+ "sub_section": "/packages/30/section_definitions/336",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 338,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER",
+ "description": "Specifies the improper torsion potential of the MM system.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_ATOMS",
+ "description": "Defines the atomic kinds involved in the improper tors.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219117,10 +219021,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_KIND",
+ "description": "Define the kind of improper torsion potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219129,10 +219033,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_K",
+ "description": "Defines the force constant of the potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219141,10 +219045,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER_PHI0",
+ "description": "Defines the phase of the potential.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 339,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD",
+ "description": "This section specifies the input parameters for BMHFTD potential type.Functional form: V(r) = A*exp(-B*r) - f_6*(r)C/r^6 - f_8(r)*D/r^8.where f_order(r)=1-exp(-BD * r) *\n\\sum_{k=0}^order (BD * r)^k / k! .(Tang-Toennies damping function)No values available\ninside cp2k.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_ATOMS",
+ "description": "Defines the atomic kind involved in the BMHFTD nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219153,10 +219078,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_A",
+ "description": "Defines the A parameter of the dispersion-damped Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219165,10 +219090,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_BD",
+ "description": "Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219177,10 +219102,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_B",
+ "description": "Defines the B parameter of the dispersion-damped Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219189,31 +219114,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_C",
+ "description": "Defines the C parameter of the dispersion-damped Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 388,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO",
- "description": "Controls the printing of basic information generated by force_eval",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_D",
+ "description": "Defines the D parameter of the dispersion-damped Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219222,10 +219138,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_MAP_ATOMS",
+ "description": "Defines the kinds for which internally is defined the BMHFTD nonbond potential at\nthe moment no species included.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219234,10 +219150,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_ORDER",
+ "description": "Defines the order for this damping.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219246,10 +219162,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_RCUT",
+ "description": "Defines the cutoff parameter of the BMHFTD potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219258,41 +219174,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH",
- "sub_section": "/packages/28/section_definitions/387",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 389,
+ "m_parent_index": 340,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT",
+ "description": "This section specifies the input parameters for BMHFT potential type.Functional form: V(r) = A * EXP(-B*r) - C/r^6 - D/r^8.Values available inside cp2k only for the Na/Cl\npair.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_ATOMS",
+ "description": "Defines the atomic kind involved in the BMHFT nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219303,8 +219221,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_A",
+ "description": "Defines the A parameter of the Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219315,8 +219233,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_B",
+ "description": "Defines the B parameter of the Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219327,8 +219245,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_C",
+ "description": "Defines the C parameter of the Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219339,8 +219257,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_D",
+ "description": "Defines the D parameter of the Fumi-Tosi Potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219351,8 +219269,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_MAP_ATOMS",
+ "description": "Defines the kinds for which internally is defined the BMHFT nonbond potential at\nthe moment only Na and Cl.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219363,8 +219281,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_RCUT",
+ "description": "Defines the cutoff parameter of the BMHFT potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219375,8 +219293,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219387,20 +219305,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 341,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES",
+ "description": "This section specifies the input parameters for the Buckingham 4-ranges potential type. Functional form:<ul><li>V(r) = A*EXP(-B*r) for r <\nr<sub>1</sub></li><li>V(r) = Sum_n POLY1(n)*r<sup>n</sup> for r<sub>1</sub> \u2264 r <\nr<sub>2</sub></li><li>V(r) = Sum_n POLY2(n)*r<sup>n</sup> for r<sub>2</sub> \u2264 r <\nr<sub>3</sub></li><li>V(r) = -C/r<sup>6</sup> for r \u2265 r<sub>3</sub></li></ul>",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219409,10 +219336,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_A",
+ "description": "Defines the A parameter of the Buckingham potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219421,10 +219348,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_B",
+ "description": "Defines the B parameter of the Buckingham potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219433,10 +219360,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_C",
+ "description": "Defines the C parameter of the Buckingham potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219445,10 +219372,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_POLY1",
+ "description": "Coefficients of the polynomial used in the second rangeThis keyword can be\nrepeated several times.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219457,31 +219384,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_POLY2",
+ "description": "Coefficients of the polynomial used in the third rangeThis keyword can be repeated\nseveral times.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 390,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR",
- "description": "Controls the printing of the stress tensor",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R1",
+ "description": "Defines the upper bound of the first range",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219490,10 +219408,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R2",
+ "description": "Defines the upper bound of the second range",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219502,10 +219420,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R3",
+ "description": "Defines the upper bound of the third range",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219514,10 +219432,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_RCUT",
+ "description": "Defines the cutoff parameter of the Buckingham potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219526,10 +219444,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_NDIGITS",
- "description": "Specifies the number of digits used for the printing of the stress tensor",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219538,41 +219456,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH",
- "sub_section": "/packages/28/section_definitions/389",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 391,
+ "m_parent_index": 342,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE",
+ "description": "This section specifies the input parameters for Buckingham plus Morse potential type Functional Form: V(r) =\nF0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_A1",
+ "description": "Defines the A1 parameter of Buckingham+Morse potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219583,8 +219491,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_A2",
+ "description": "Defines the A2 parameter of Buckingham+Morse potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219595,8 +219503,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219607,8 +219515,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_B1",
+ "description": "Defines the B1 parameter of Buckingham+Morse potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219619,8 +219527,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_B2",
+ "description": "Defines the B2 parameter of Buckingham+Morse potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219631,8 +219539,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_BETA",
+ "description": "Defines the width for the Morse part",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219643,8 +219551,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_C",
+ "description": "Defines the C parameter of Buckingham+Morse potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219655,8 +219563,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_D",
+ "description": "Defines the amplitude for the Morse part",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219667,8 +219575,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_F0",
+ "description": "Defines the f0 parameter of Buckingham+Morse potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219679,8 +219587,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_R0",
+ "description": "Defines the equilibrium distance for the Morse part",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219691,8 +219599,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RCUT",
+ "description": "Defines the cutoff parameter of the Buckingham potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219703,8 +219611,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219715,20 +219623,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 343,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM",
+ "description": "This section specifies the input parameters for EAM potential type.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219737,10 +219654,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM_PARM_FILE_NAME",
+ "description": "Specifies the filename that contains the tabulated EAM potential. File structure:\nthe first line of the potential file contains a title. The second line contains:\natomic number, mass and lattice constant. These information are parsed but not\nused in CP2K. The third line contains: dr: increment of r for the tabulated values\nof density and phi (assuming r starts in 0) [angstrom]; drho: increment of density\nfor the tabulated values of the embedding function (assuming rho starts in 0)\n[au_c]; cutoff: cutoff of the EAM potential; npoints: number of points in\ntabulated. Follow in order npoints lines for rho [au_c] and its derivative\n[au_c*angstrom^-1]; npoints lines for PHI [ev] and its derivative [ev*angstrom^-1]\nand npoint lines for the embedded function [ev] and its derivative [ev*au_c^-1].",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219751,17 +219668,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 392,
+ "m_parent_index": 344,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS",
- "description": "Controls the printing of the total number of atoms, kinds,...",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT",
+ "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_ATOMS",
+ "description": "Defines the atomic kind involved in the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219772,8 +219689,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_FUNCTION",
+ "description": "Specifies the functional form in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219784,8 +219701,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219796,8 +219713,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_RCUT",
+ "description": "Defines the cutoff parameter of the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219808,112 +219725,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH",
- "sub_section": "/packages/28/section_definitions/391",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 393,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT",
- "description": "Properties that you want to output and that are common to all methods",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D",
- "sub_section": "/packages/28/section_definitions/379",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D",
- "sub_section": "/packages/28/section_definitions/381",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION",
- "sub_section": "/packages/28/section_definitions/382",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES",
- "sub_section": "/packages/28/section_definitions/384",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION",
- "sub_section": "/packages/28/section_definitions/386",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/388",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR",
- "sub_section": "/packages/28/section_definitions/390",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS",
- "sub_section": "/packages/28/section_definitions/392",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 394,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ATOMIC",
- "description": "Controls the calculation of atomic properties. Printing is controled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ATOMIC_ENERGY",
- "description": "Calculate atomic energies",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219922,10 +219771,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ATOMIC_PRESSURE",
- "description": "Calculate atomic pressure tensors",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT_VARIABLES",
+ "description": "Defines the variable of the functional form.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219936,17 +219785,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 395,
+ "m_parent_index": 345,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN",
+ "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219957,8 +219806,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_DC",
+ "description": "Defines the DC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219969,8 +219818,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_D",
+ "description": "Defines the D parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219981,8 +219830,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_MC",
+ "description": "Defines the MC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -219993,41 +219842,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 396,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A",
- "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_COEFF",
- "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_M",
+ "description": "Defines the M parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220036,10 +219852,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_RCUT",
+ "description": "Defines the cutoff parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220048,10 +219864,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220060,10 +219876,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220072,41 +219888,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN_VR0",
+ "description": "Defines the VR0 parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/395",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 397,
+ "m_parent_index": 346,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV",
+ "description": "This section specifies the input parameters for IPBV potential type.Functional form: Implicit table function.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_ATOMS",
+ "description": "Defines the atomic kind involved in the IPBV nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220117,8 +219923,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_RCUT",
+ "description": "Defines the cutoff parameter of the IPBV potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220129,8 +219935,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220141,20 +219947,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220165,17 +219959,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 398,
+ "m_parent_index": 347,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B",
- "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES",
+ "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220186,8 +219980,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_COEFF",
- "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_EPSILON",
+ "description": "Defines the EPSILON parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220198,8 +219992,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_RCUT",
+ "description": "Defines the cutoff parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220210,8 +220004,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220222,8 +220016,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220234,39 +220028,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES_SIGMA",
+ "description": "Defines the SIGMA parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/397",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 399,
+ "m_parent_index": 348,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP",
+ "description": "This section specifies the input parameters for QUIP potential type. Mainly intended for things like GAP corrections to DFT to achieve correlated-wavefunction-like\naccuracy. Requires linking with quip library from <a href=\"http://www.libatoms.org\"\ntarget=\"_blank\">http://www.libatoms.org</a> .",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_ATOMS",
+ "description": "Defines the atomic kinds involved in the QUIP potential. For more than 2 elements,\n&QUIP section must be repeated until each element has been mentioned at least\nonce. Set IGNORE_MISSING_CRITICAL_PARAMS to T in enclosing &FORCEFIELD section to\navoid having to list every pair of elements separately.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220277,8 +220061,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_CALC_ARGS",
+ "description": "Specifies the potential calculation arguments for the QUIP potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220289,8 +220073,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_INIT_ARGS",
+ "description": "Specifies the potential initialization arguments for the QUIP potential. If blank\n(default) first potential defined in QUIP parameter file will be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220301,20 +220085,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP_PARM_FILE_NAME",
+ "description": "Specifies the filename that contains the QUIP potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220325,17 +220097,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 400,
+ "m_parent_index": 349,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A",
- "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN",
+ "description": "This section specifies the input parameters for the Siepmann-Sprik potential type. Consist of 4 terms: T1+T2+T3+T4. The terms T1=A/rij^alpha and T2=-C/rij^6 have to be\ngiven via the GENPOT section. The terms T3+T4 are obtained from the SIEPMANN section.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220346,8 +220118,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_COEFF",
- "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_BETA",
+ "description": "Defines the beta parameter of Siepmann potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220358,8 +220130,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_B",
+ "description": "Defines the B parameter of Siepmann potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220370,8 +220142,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_D",
+ "description": "Defines the D parameter of Siepmann potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220382,8 +220154,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_E",
+ "description": "Defines the E parameter of Siepmann potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220394,39 +220166,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_F",
+ "description": "Defines the F parameter of Siepmann potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/399",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN_RCUT",
+ "description": "Defines the cutoff parameter of Siepmann potential",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 401,
+ "m_parent_index": 350,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF",
+ "description": "This section specifies the input parameters for Tersoff potential type.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_ALPHA",
+ "description": "Defines the alpha parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220437,8 +220211,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220449,8 +220223,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_A",
+ "description": "Defines the A parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220461,8 +220235,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_BETA",
+ "description": "Defines the beta parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220473,29 +220247,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_BIGD",
+ "description": "Defines the D parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 402,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B",
- "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_ATOMS",
- "description": "Specifies the list of atoms that is summed in the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_BIGR",
+ "description": "Defines the bigR parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220504,10 +220269,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_COEFF",
- "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_B",
+ "description": "Defines the B parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220516,10 +220281,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_C",
+ "description": "Defines the c parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220528,10 +220293,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_STRENGTH",
- "description": "force constant of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_D",
+ "description": "Defines the d parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220540,10 +220305,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_TARGET",
- "description": "target value of the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_H",
+ "description": "Defines the h parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220552,41 +220317,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/401",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 403,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the method",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA1",
+ "description": "Defines the lambda1 parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220595,10 +220329,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA2",
+ "description": "Defines the lambda2 parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220607,10 +220341,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA3",
+ "description": "Defines the lambda3 parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220619,10 +220353,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_N",
+ "description": "Defines the n parameter of Tersoff potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220631,10 +220365,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF_RCUT",
+ "description": "Defines the cutoff parameter of the tersoff potential. This parameter is in\nprinciple already defined by the values of bigD and bigR. But it is necessary to\ndefine it when using the tersoff in conjuction with other potentials (for the\nsame atomic pair) in order to have the same consistent definition of RCUT for all\npotentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220645,80 +220379,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 404,
+ "m_parent_index": 351,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING",
- "description": "specifies the two constraints/restraints for extracting ET coupling elements",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS",
+ "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_TYPE_OF_CONSTRAINT",
- "description": "Specifies the type of constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A",
- "sub_section": "/packages/28/section_definitions/396",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B",
- "sub_section": "/packages/28/section_definitions/398",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A",
- "sub_section": "/packages/28/section_definitions/400",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B",
- "sub_section": "/packages/28/section_definitions/402",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/403",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 405,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE",
- "description": "This section is used to print the density derived atomic point charges.The fit of the charges is controlled through the DENSITY_FITTING section",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_A",
+ "description": "Defines the A parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220727,10 +220410,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_B",
+ "description": "Defines the B parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220739,10 +220422,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_C",
+ "description": "Defines the C parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220751,10 +220434,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_RCUT",
+ "description": "Defines the cutoff parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220763,10 +220446,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220775,10 +220458,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220789,17 +220472,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 406,
+ "m_parent_index": 352,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT",
+ "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_ATOMS",
+ "description": "Defines the atomic kind involved in the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220810,8 +220493,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_FUNCTION",
+ "description": "Specifies the functional form in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220822,8 +220505,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220834,8 +220517,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_RCUT",
+ "description": "Defines the cutoff parameter of the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220846,53 +220529,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 407,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220901,10 +220539,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220913,10 +220551,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220925,10 +220563,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220937,41 +220575,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT_VARIABLES",
+ "description": "Defines the variable of the functional form.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/406",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 408,
+ "m_parent_index": 353,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT",
- "description": "The induced current density is calculated by DFPT.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN",
+ "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_CHI_PBC",
- "description": "Calculate the succeptibility correction to the shift with PBC",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220982,8 +220610,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_COMMON_CENTER",
- "description": "The common center",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_DC",
+ "description": "Defines the DC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -220994,8 +220622,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_GAUGE_ATOM_RADIUS",
- "description": "Build the gauge=atom using only the atoms within this radius.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_D",
+ "description": "Defines the D parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221006,8 +220634,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_GAUGE",
- "description": "The gauge used to compute the induced current within GAPW.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_MC",
+ "description": "Defines the MC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221018,8 +220646,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_NBOX",
- "description": "How many boxes along each directions",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_M",
+ "description": "Defines the M parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221030,8 +220658,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_ORBITAL_CENTER",
- "description": "The orbital center.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_RCUT",
+ "description": "Defines the cutoff parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221042,8 +220670,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_RESTART_CURRENT",
- "description": "Restart the induced current density calculation from a previous run (not working\nyet).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221054,8 +220682,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_SECTION_PARAMETERS",
- "description": "controls the activation of the induced current calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221066,63 +220694,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_SELECTED_STATES_ATOM_RADIUS",
- "description": "Select all the states included in the given radius arround each atoms in\nSELECTED_STATES_ON_ATOM_LIST.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_SELECTED_STATES_ON_ATOM_LIST",
- "description": "Indexes of the atoms for selecting the states to be used for the response\ncalculations.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_USE_OLD_GAUGE_ATOM",
- "description": "Use the old way to compute the gauge.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN_VR0",
+ "description": "Defines the VR0 parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/407",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 409,
+ "m_parent_index": 354,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
+ "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221133,8 +220727,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_EPSILON",
+ "description": "Defines the EPSILON parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221145,8 +220739,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RCUT",
+ "description": "Defines the cutoff parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221157,8 +220751,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221169,8 +220763,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES_SIGMA",
+ "description": "Defines the SIGMA parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221181,17 +220787,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 410,
+ "m_parent_index": 355,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS",
+ "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221202,8 +220808,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_A",
+ "description": "Defines the A parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221214,8 +220820,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_B",
+ "description": "Defines the B parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221226,8 +220832,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_C",
+ "description": "Defines the C parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221238,8 +220844,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_RCUT",
+ "description": "Defines the cutoff parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221250,8 +220856,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221262,82 +220868,183 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 356,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14",
+ "description": "This section specifies the input parameters for 1-4 NON-BONDED interactions.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/409",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GENPOT",
+ "sub_section": "/packages/30/section_definitions/352",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_GOODWIN",
+ "sub_section": "/packages/30/section_definitions/353",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
+ "sub_section": "/packages/30/section_definitions/354",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14_WILLIAMS",
+ "sub_section": "/packages/30/section_definitions/355",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 411,
+ "m_parent_index": 357,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR",
- "description": "The g tensor is calculated by DFPT",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED",
+ "description": "This section specifies the input parameters for NON-BONDED interactions.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_RESTART_EPR",
- "description": "Restart the EPR calculation from a previous run (NOT WORKING)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFTD",
+ "sub_section": "/packages/30/section_definitions/339",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_SECTION_PARAMETERS",
- "description": "controls the activation of the epr calculation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BMHFT",
+ "sub_section": "/packages/30/section_definitions/340",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/410",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCK4RANGES",
+ "sub_section": "/packages/30/section_definitions/341",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_BUCKMORSE",
+ "sub_section": "/packages/30/section_definitions/342",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_EAM",
+ "sub_section": "/packages/30/section_definitions/343",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GENPOT",
+ "sub_section": "/packages/30/section_definitions/344",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_GOODWIN",
+ "sub_section": "/packages/30/section_definitions/345",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_IPBV",
+ "sub_section": "/packages/30/section_definitions/346",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_LENNARD_JONES",
+ "sub_section": "/packages/30/section_definitions/347",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_QUIP",
+ "sub_section": "/packages/30/section_definitions/348",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_SIEPMANN",
+ "sub_section": "/packages/30/section_definitions/349",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_TERSOFF",
+ "sub_section": "/packages/30/section_definitions/350",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED_WILLIAMS",
+ "sub_section": "/packages/30/section_definitions/351",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 412,
+ "m_parent_index": 358,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE",
- "description": "Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND",
+ "description": "Specifies the out of plane bend potential of the MM system.(Only defined for atom quadruples which are also defined as an improper pattern in the topology.)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_CRAZY_SCALE",
- "description": "scale angles",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_ATOMS",
+ "description": "Defines the atomic kinds involved in the opbend.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221348,8 +221055,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_CRAZY_USE_DIAG",
- "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_KIND",
+ "description": "Define the kind of out of plane bend potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221360,8 +221067,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_ENERGY_RANGE",
- "description": "Select the orbitals to be localized within the given energy range.This type of\nselection cannot be added on top of the selection through a LIST. It reads to\nreals that are lower and higher boundaries of the energy range.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_K",
+ "description": "Defines the force constant of the potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221372,20 +221079,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_EPS_LOCALIZATION",
- "description": "Tolerance used in the convergence criterium of the localization methods.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND_PHI0",
+ "description": "Defines the phase of the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 359,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE",
+ "description": "This section specifies that we will perform an SCF quadrupole calculation of the MM atoms. Needs KEYWORD POL_SCF in POISSON secton",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_EPS_OCCUPATION",
- "description": "Tolerance in the occupation number to select only fully occupied orbitals for the\nrotation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE_ATOM",
+ "description": "Defines the atomic kind of the scf quadrupole.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221394,22 +221110,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_JACOBI_FALLBACK",
- "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations\nmethod.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE_CPOL",
+ "description": "Defines the isotropic polarizability of the MM atom.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 360,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SHELL",
+ "description": "This section specifies the parameters for shell-model potentials",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LIST_UNOCCUPIED",
- "description": "Indexes of the unoccupied states to be localized, up to now only valid in\ncombination with GPW. This keyword has to be present if unoccupied states should\nbe localized. This keyword can be repeated several times(useful if you have to\nspecify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_CORE_CHARGE",
+ "description": "Partial charge assigned to the core (electron charge units)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221418,10 +221143,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LIST",
- "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_K2_SPRING",
+ "description": "Force constant k2 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-\nshell pair when a core-shell potential is employed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221430,10 +221155,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LOCHOMO_RESTART_FILE_NAME",
- "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor occupied states",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_K4_SPRING",
+ "description": "Force constant k4 of the spring potential 1/2*k2*r^2 + 1/24*k4*r^4 binding a core-\nshell pair when a core-shell potential is employed. By default a harmonic spring\npotential is used, i.e. k4 is zero.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221442,10 +221167,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LOCLUMO_RESTART_FILE_NAME",
- "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor unoccupied states",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_MASS_FRACTION",
+ "description": "Fraction of the mass of the atom to be assigned to the shell",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221454,10 +221179,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_MAX_CRAZY_ANGLE",
- "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but\nmore stable).",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_MAX_DISTANCE",
+ "description": "Assign a maximum elongation of the spring, if negative no limit is imposed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221466,10 +221191,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_MAX_ITER",
- "description": "Maximum number of iterations used for localization methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SECTION_PARAMETERS",
+ "description": "The kind for which the shell potential parameters are given",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221478,10 +221203,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_METHOD",
- "description": "Method of optimization if any",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SHELL_CHARGE",
+ "description": "Partial charge assigned to the shell (electron charge units)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221490,10 +221215,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_MIN_OR_MAX",
- "description": "Requires the maximization of the spread of the wfn",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SHELL_CUTOFF",
+ "description": "Define a screening function to exclude some neighbors of the shell when\nelectrostatic interaction are considered, if negative no screening is operated",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 361,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE",
+ "description": "specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential)",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_EMAX_ACCURACY",
+ "description": "Specify the maximum value of energy used to check the accuracy requested through\nEPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the\nrequested accuracy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221502,10 +221248,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_OPERATOR",
- "description": "Type of opertator which defines the spread functional",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_EMAX_SPLINE",
+ "description": "Specify the maximum value of the potential up to which splines will be constructed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221514,10 +221260,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_OUT_ITER_EACH",
- "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance\nvalue is printed out",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_EPS_SPLINE",
+ "description": "Specify the threshold for the choice of the number of points used in the splines\n(comparing the splined value with the analytically evaluated one)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221526,10 +221272,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_RESTART",
- "description": "Restart the localization from a set of orbitals read from a localization restart\nfile.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_NPOINTS",
+ "description": "Override the default search for an accurate spline by specifying a fixed number of\nspline points.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221538,10 +221284,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_SECTION_PARAMETERS",
- "description": "controls the activation of the MOS localization procedure",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_R0_NB",
+ "description": "Specify the minimum value of the distance interval that brackets the value of\nemax_spline.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221550,10 +221296,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_STATES",
- "description": "Which states to localize, LUMO up to now only available in GPW",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_RCUT_NB",
+ "description": "Cutoff radius for nonbonded interactions. This value overrides the value\nspecified in the potential definition and is global for all potentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221562,10 +221308,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_USE_HISTORY",
- "description": "Generate an improved initial guess based on a history of results, which is useful\nduring MD.Will only work if the number of states to be localized remains constant.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE_UNIQUE_SPLINE",
+ "description": "For few potentials (Lennard-Jones) one global optimal spline is generated instead\nof different optimal splines for each kind of potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221576,17 +221322,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 413,
+ "m_parent_index": 362,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_TORSION",
+ "description": "Specifies the torsion potential of the MM system.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_ATOMS",
+ "description": "Defines the atomic kinds involved in the tors.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221597,8 +221343,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_KIND",
+ "description": "Define the kind of torsion potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221609,8 +221355,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_K",
+ "description": "Defines the force constant of the potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221621,8 +221367,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_M",
+ "description": "Defines the multiplicity of the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221633,8 +221379,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_PHI0",
+ "description": "Defines the phase of the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221645,17 +221391,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 414,
+ "m_parent_index": 363,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD",
+ "description": "Section specifying information regarding how to set up properly a force_field for the classical calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_DO_NONBONDED",
+ "description": "Controls the computation of all the real-sapce (short-range) nonbonded\ninteractions. This also includes the real-space corrections for excluded or scaled\n1-2, 1-3 and 1-4 interactions. When set to F, the neighborlists are not created\nand all interactions that depend on them are not computed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221666,8 +221412,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_EI_SCALE14",
+ "description": "Scaling factor for the electrostatics 1-4",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221678,8 +221424,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_IGNORE_MISSING_CRITICAL_PARAMS",
+ "description": "Do not abort when critical force-field parameters are missing. CP2K will run as if\nthe terms containing the missing parameters are zero.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221690,8 +221436,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_MULTIPLE_POTENTIAL",
+ "description": "Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different\nkinds of potential. Useful for piecewise defined potentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221702,8 +221448,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_PARM_FILE_NAME",
+ "description": "Specifies the filename that contains the parameters of the FF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221714,8 +221460,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_PARMTYPE",
+ "description": "Define the kind of torsion potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221726,39 +221472,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHIFT_CUTOFF",
+ "description": "Add a constant energy shift to the real-space non-bonding interactions (both Van\nder Waals and electrostatic) such that the energy at the cutoff radius is zero.\nThis makes the non-bonding interactions continuous at the cutoff.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/413",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 415,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR",
- "description": "The chemical shift is calculated by DFPT.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATE_SHIFT",
- "description": "Calculate the soft part of the chemical shift by interpolation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_VDW_SCALE14",
+ "description": "Scaling factor for the VDW 1-4",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221767,34 +221494,137 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_NICS_FILE_NAME",
- "description": "Name of the file with the NICS points coordinates",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_ZBL_SCATTERING",
+ "description": "A short range repulsive potential is added, to simulate collisions and scattering.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BEND",
+ "sub_section": "/packages/30/section_definitions/332",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BOND",
+ "sub_section": "/packages/30/section_definitions/333",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_NICS",
- "description": "Calculate the chemical shift in a set of points given from an external file",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGES",
+ "sub_section": "/packages/30/section_definitions/334",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_CHARGE",
+ "sub_section": "/packages/30/section_definitions/335",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE",
+ "sub_section": "/packages/30/section_definitions/337",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_IMPROPER",
+ "sub_section": "/packages/30/section_definitions/338",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED14",
+ "sub_section": "/packages/30/section_definitions/356",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_NONBONDED",
+ "sub_section": "/packages/30/section_definitions/357",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_OPBEND",
+ "sub_section": "/packages/30/section_definitions/358",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_QUADRUPOLE",
+ "sub_section": "/packages/30/section_definitions/359",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SHELL",
+ "sub_section": "/packages/30/section_definitions/360",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_SPLINE",
+ "sub_section": "/packages/30/section_definitions/361",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_TORSION",
+ "sub_section": "/packages/30/section_definitions/362",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 364,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_NEIGHBOR_LISTS",
+ "description": "This section specifies the input parameters for the construction of neighbor lists.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_RESTART_NMR",
- "description": "Restart the NMR calculation from a previous run (NOT WORKING YET)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_NEIGHBOR_LISTS_GEO_CHECK",
+ "description": "This keyword enables the check that two atoms are never below the minimum value\nused to construct the splines during the construction of the neighbouring list.\nDisabling this keyword avoids CP2K to abort in case two atoms are below the\nminimum value of the radius used to generate the splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221803,10 +221633,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_SECTION_PARAMETERS",
- "description": "controls the activation of the nmr calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_NEIGHBOR_LISTS_NEIGHBOR_LISTS_FROM_SCRATCH",
+ "description": "This keyword enables the building of the neighbouring list from scratch.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221815,41 +221645,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_SHIFT_GAPW_RADIUS",
- "description": "While computing the local part of the shift (GAPW), the integration is restricted\nto nuclei that are within this radius.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_NEIGHBOR_LISTS_VERLET_SKIN",
+ "description": "Defines the Verlet Skin for the generation of the neighbor lists",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/414",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 416,
+ "m_parent_index": 365,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES",
+ "description": "Enables the use of multipoles in the treatment of the electrostatics.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_EPS_POL",
+ "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian\ndipoles components",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221860,8 +221680,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
+ "description": "Specify the maximum number of iterations for induced dipoles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221872,8 +221692,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
+ "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221884,8 +221704,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_POL_SCF",
+ "description": "Specify the method to obtain self consistent induced multipole moments.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221896,8 +221716,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES_SECTION_PARAMETERS",
+ "description": "Controls the activation of the Multipoles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221908,17 +221728,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 417,
+ "m_parent_index": 366,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID",
+ "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_DISTRIBUTION_LAYOUT",
+ "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221929,8 +221749,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
+ "description": "Parallelization strategy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221941,8 +221761,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_HALO_REDUCTION_FACTOR",
+ "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221953,8 +221773,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_LOCK_DISTRIBUTION",
+ "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221965,8 +221785,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_MAX_DISTRIBUTED_LEVEL",
+ "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -221977,20 +221797,113 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID_MEMORY_FACTOR",
+ "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 367,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD",
+ "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_ALPHA",
+ "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small\nsystems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to\nobtain O(N**1.5) scaling for ewald.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_EPSILON",
+ "description": "tolerance of gaussians for fft interpolation (PME only)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_EWALD_ACCURACY",
+ "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of\nthe cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well\nas the construction of the neighbor lists (if the cutoff for non-bonded terms is\nsmaller than the value employed to compute the EWALD real-space term). This\nkeyword has no effect on the reciprocal space term (which can be tuned\nindependently).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_EWALD_TYPE",
+ "description": "The type of ewald you want to perform.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_GMAX",
+ "description": "number of grid points (SPME and EWALD). If a single number is specified,the same\nnumber of points is used for all three directions on the grid.If three numbers are\ngiven, each direction can have a different number of points.The number of points\nneeds to be FFTable (which depends on the library used) and odd for EWALD.The\noptimal number depends e.g. on alpha and the size of the cell. 1 point per\nAngstrom is common.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_NS_MAX",
+ "description": "number of grid points on small mesh (PME only), should be odd.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_O_SPLINE",
+ "description": "order of the beta-Euler spline (SPME only)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_EWALD_RCUT",
+ "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME).\nIf present, overwrites the estimate of EWALD_ACCURACY and may affect the\nconstruction of the neighbor lists for non-bonded terms (in FIST), if the value\nspecified is larger than the cutoff for non-bonded interactions.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222003,25 +221916,33 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/416",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_MULTIPOLES",
+ "sub_section": "/packages/30/section_definitions/365",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD_RS_GRID",
+ "sub_section": "/packages/30/section_definitions/366",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 418,
+ "m_parent_index": 368,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR",
- "description": "Compute polarizabilities.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MT",
+ "description": "Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious\nartefacts can result if the cell is much smaller).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_DO_RAMAN",
- "description": "Compute the electric-dipole--electric-dipole polarizability",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MT_ALPHA",
+ "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222032,38 +221953,28 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_SECTION_PARAMETERS",
- "description": "controls the activation of the polarizability calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MT_REL_CUTOFF",
+ "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section.\nThe result gives the cutoff at which the 1/r non-periodic FFT3D is\nevaluated.Default is 2.0",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/417",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 419,
+ "m_parent_index": 369,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE",
+ "description": "Controls the checking of the G-space term Spline Interpolation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -222075,7 +221986,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -222087,7 +221998,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -222099,7 +222010,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -222111,7 +222022,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -222123,17 +222034,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 420,
+ "m_parent_index": 370,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222144,8 +222055,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222156,8 +222067,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222168,8 +222079,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222180,8 +222091,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 371,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR",
+ "description": "controls the interpolation for the G-space term",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222190,10 +222122,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222202,10 +222134,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222218,25 +222174,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/419",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/370",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 421,
+ "m_parent_index": 372,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN",
- "description": "Compute indirect spin-spin coupling constants.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of basic information during the run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_DSO",
- "description": "Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222247,8 +222203,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_FC",
- "description": "Compute the Fermi contact contribution",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222259,8 +222215,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_PSO",
- "description": "Compute the paramagnetic spin-orbit contribution",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222271,8 +222227,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_SD",
- "description": "Compute the spin-dipolar contribution",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222283,63 +222239,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_ISSC_ON_ATOM_LIST",
- "description": "Atoms for which the issc is computed.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_RESTART_SPINSPIN",
- "description": "Restart the spin-spin calculation from a previous run (NOT WORKING YET)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_SECTION_PARAMETERS",
- "description": "controls the activation of the nmr calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/420",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 422,
+ "m_parent_index": 373,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES",
- "description": "The linear response is used to calculate one of the following properties: nmr, epr, raman, ...",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE",
+ "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_ENERGY_GAP",
- "description": "Energy gap estimate [a.u.] for preconditioning",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_ANALYTICAL_GTERM",
+ "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222350,8 +222272,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPS",
- "description": "target accuracy for the convergence of the conjugate gradient.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_EWALD_PRECISION",
+ "description": "Precision achieved in the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222362,8 +222284,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_MAX_ITER",
- "description": "Maximum number of conjugate gradient iteration to be performed for one\noptimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_NGRIDS",
+ "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222374,32 +222296,76 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_PRECONDITIONER",
- "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_RCUT",
+ "description": "Real space cutoff for the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_CHECK_SPLINE",
+ "sub_section": "/packages/30/section_definitions/369",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/371",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/372",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 374,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_WAVELET",
+ "description": "Sets up parameters of wavelet based poisson solver.This solver allows for non- periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only\nPERIODIC XZ).It does not require very large unit cells, only that the density goes to\nzero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_RESTART_EVERY",
- "description": "Restart the conjugate gradient after the specified number of iterations.",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_WAVELET_SCF_TYPE",
+ "description": "Type of scaling function used in the wavelet approach, the total energy depends on\nthis choice,and the convergence with respect to cutoff depends on the selected\nscaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 375,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON",
+ "description": "Sets up the poisson resolutor.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_RESTART",
- "description": "Restart the response calculation if the restart file exists",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_PERIODIC",
+ "description": "Specify the directions on wich apply PBC. Important notice, this only applies to\nthe electrostatics. See the CELL section to specify the periodicity used for e.g.\nthe pair lists. Typically the settings should be the same.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222408,10 +222374,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_WFN_RESTART_FILE_NAME",
- "description": "Root of the file names where to read the response functions fromwhich to restart\nthe calculation of the linear response",
+ "name": "x_cp2k_input_FORCE_EVAL_MM_POISSON_POISSON_SOLVER",
+ "description": "Specify which kind of solver to use to solve the Poisson equation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222424,65 +222390,82 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT",
- "sub_section": "/packages/28/section_definitions/408",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_EWALD",
+ "sub_section": "/packages/30/section_definitions/367",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR",
- "sub_section": "/packages/28/section_definitions/411",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MT",
+ "sub_section": "/packages/30/section_definitions/368",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE",
- "sub_section": "/packages/28/section_definitions/412",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_MULTIPOLE",
+ "sub_section": "/packages/30/section_definitions/373",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR",
- "sub_section": "/packages/28/section_definitions/415",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON_WAVELET",
+ "sub_section": "/packages/30/section_definitions/374",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 376,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM",
+ "description": "This section contains all information to run a MM calculation.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD",
+ "sub_section": "/packages/30/section_definitions/363",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR",
- "sub_section": "/packages/28/section_definitions/418",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_NEIGHBOR_LISTS",
+ "sub_section": "/packages/30/section_definitions/364",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN",
- "sub_section": "/packages/28/section_definitions/421",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM_POISSON",
+ "sub_section": "/packages/30/section_definitions/375",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 423,
+ "m_parent_index": 377,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT",
- "description": "specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_ATOM_COEF",
- "description": "Defines the coefficient of the atom in this linear constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222493,8 +222476,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_ATOM_LIST",
- "description": "Defines the list of atoms involved in this constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222505,8 +222488,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_EQUAL_CHARGES",
- "description": "All atoms in ATOM_LIST are constrained to have the same charges. When using this\nkeyword, TARGET and ATOM_COEF do not need to be set and will be ignored. Instead\nof using this keyword, the constraint section could be repeated.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222517,29 +222500,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_TARGET",
- "description": "the target value for the constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 424,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS",
- "description": "Specifies the parameter for sampling the RESP fitting points for non-periodic systems, i.e. systems that do not involve surfaces. This section can be used with periodic and\nnonperiodic Poisson solvers, it only affects the sampling of grid points. All grid\npoints in the shell defined by rmin and rmax are accepted for fitting.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMAX_KIND",
- "description": "Specifies the maximum distance a fit point is away from an atom of a given kind",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222548,10 +222522,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMAX",
- "description": "Specifies the maximum distance a fit point is away from an atom. Valid for all\natomic kinds for which no RMAX_KIND are specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222560,10 +222534,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMIN_KIND",
- "description": "Specifies the minimum distance a fit point is away from an atom of a given kind",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222572,10 +222546,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMIN",
- "description": "Specifies the minimum distance a fit point is away from an atom. Valid for all\natomic kinds for which no RMIN_KIND are specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222584,10 +222558,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_X_HI",
- "description": "Specifies the upper boundary of the box along X used to sample the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222596,10 +222570,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_X_LOW",
- "description": "Specifies the lower boundary of the box along X used to sample the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222608,10 +222582,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Y_HI",
- "description": "Specifies the upper boundary of the box along Y used to sample the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222620,10 +222594,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Y_LOW",
- "description": "Specifies the lower boundary of the box along Y used to sample the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222632,10 +222606,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Z_HI",
- "description": "Specifies the upper boundary of the box along Z used to sample the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222644,10 +222618,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Z_LOW",
- "description": "Specifies the lower boundary of the box along Z used to sample the potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222658,17 +222644,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 425,
+ "m_parent_index": 378,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS",
- "description": "Specifies the parameter for sampling the RESP fitting points for periodic systems, i.e. systems that involve surfaces. This section can only be used with periodic\nPoisson solver and cell. To see, which grid points were used, switch on\nCOORD_FIT_POINTS in the PRINT section.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_ATOM_LIST",
- "description": "Specifies the list of indexes of atoms used to define the region for the RESP\nfitting. The list should contain indexes of atoms of the first surface layer.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222679,8 +222665,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_LENGTH",
- "description": "Length of the sampling box, i.e. a box of this length and the height specified by\nRANGE is defined above each surface atom given in ATOM_LIST. The grid points in\nthe boxes are accepted as fitting point. Should be in the range of the nearest\nneighbour distance (a bit larger to be on the safe side). Allows for a refined\nsampling of grid points in case of corrugated surfaces.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222691,8 +222677,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_RANGE",
- "description": "Range where the fitting points are sampled. A range of 3 to 5 Angstroms means that\nthe fitting points are sampled in the region of 3 to 5 Angstroms above the surface\nwhich is defined by atom indexes given in ATOM_LIST.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222703,29 +222689,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_SURF_DIRECTION",
- "description": "Specifies what above the surface means. Defines the direction.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 426,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT",
- "description": "specifies a restraint on the fitted charges.This can be used to restrain values to zero.s*(sum over atom_list q_i - t)**2",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_ATOM_COEF",
- "description": "Defines the coefficient of the atom in this linear restraint. If given, the\nrestraint will be: s*(sum over atom_list c_i * q_i - t)**2",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222734,10 +222711,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_ATOM_LIST",
- "description": "Defines the list of atoms involved in this restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222746,10 +222723,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_STRENGTH",
- "description": "the target value for the constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222758,31 +222735,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_TARGET",
- "description": "the target value for the restraint",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 427,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP",
- "description": "Requests a RESP fit of charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the\none of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells),\nthe nonperiodic RESP routines are automatically used. The subsections NONPERIODIC_SYS\nand PERIODIC_SYS do not request a nonperiodic or periodic solution, they only\ndetermine the sampling of the fitting points. All restraints are harmonic!",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_INTEGER_TOTAL_CHARGE",
- "description": "Forces the total charge to be integer",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222791,10 +222759,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAIN_HEAVIES_STRENGTH",
- "description": "If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is the\nstrength of the restraint on the heavy atoms.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222803,10 +222771,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAIN_HEAVIES_TO_ZERO",
- "description": "Restrain non-hydrogen atoms to zero.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222815,10 +222783,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_STRIDE",
- "description": "The stride (X,Y,Z) used to write the cube file (larger values result in smaller\ncube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all\ncomponents.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222827,114 +222795,55 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_WIDTH",
- "description": "Specifies the value of the width of the Gaussian charge distribution carried by\neach atom. Needs only to be specified when using a periodic Poisson solver.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT",
- "sub_section": "/packages/28/section_definitions/423",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS",
- "sub_section": "/packages/28/section_definitions/424",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS",
- "sub_section": "/packages/28/section_definitions/425",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/426",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 428,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES",
- "description": "This section is used to set up the PROPERTIES calculation.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ATOMIC",
- "sub_section": "/packages/28/section_definitions/394",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING",
- "sub_section": "/packages/28/section_definitions/404",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE",
- "sub_section": "/packages/28/section_definitions/405",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES",
- "sub_section": "/packages/28/section_definitions/422",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP",
- "sub_section": "/packages/28/section_definitions/427",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 429,
+ "m_parent_index": 379,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL_CELL_REF",
- "description": "Input parameters needed to set up the CELL_REF.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D",
+ "description": "Each node prints out its distribution info ...",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_ABC",
- "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222945,8 +222854,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_ALPHA_BETA_GAMMA",
- "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222957,8 +222866,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_A",
- "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222969,8 +222878,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_B",
- "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -222981,20 +222890,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_CELL_FILE_FORMAT",
- "description": "Specify the format of the cell file (if used)",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D_EACH",
+ "sub_section": "/packages/30/section_definitions/378",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 380,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223003,10 +222931,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_C",
- "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223015,10 +222943,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_MULTIPLE_UNIT_CELL",
- "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223027,10 +222955,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_PERIODIC",
- "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223039,31 +222967,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_SYMMETRY",
- "description": "Imposes an initial cell symmetry.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 430,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL",
- "description": "Input parameters needed to set up the CELL.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_ABC",
- "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223072,10 +222991,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_ALPHA_BETA_GAMMA",
- "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223084,10 +223003,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_A",
- "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223096,10 +223015,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_B",
- "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223108,10 +223027,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_FILE_FORMAT",
- "description": "Specify the format of the cell file (if used)",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223120,10 +223039,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223132,10 +223051,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_C",
- "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223144,10 +223063,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_MULTIPLE_UNIT_CELL",
- "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223156,10 +223075,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_PERIODIC",
- "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223168,41 +223087,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_SYMMETRY",
- "description": "Imposes an initial cell symmetry.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL_CELL_REF",
- "sub_section": "/packages/28/section_definitions/429",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 431,
+ "m_parent_index": 381,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE",
- "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D",
+ "description": "Controls the printing of the distribution of matrix blocks,...",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_ALPHA",
- "description": "Specifies the scaling factor that defines the movement along the defined direction",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223213,8 +223122,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_ATOM_INDEX_1",
- "description": "Specifies the index of the first atom defining the direction along which the atom\nwill be added",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223225,8 +223134,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_ATOM_INDEX_2",
- "description": "Specifies the index of the second atom defining the direction along which the\natom will be added",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223237,8 +223146,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_CHARGE",
- "description": "Specifies the charge for the added source of QM/MM potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223249,41 +223158,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_CORR_RADIUS",
- "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the\nadded source",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_RADIUS",
- "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added\nsource",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D_EACH",
+ "sub_section": "/packages/30/section_definitions/380",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 432,
+ "m_parent_index": 382,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE",
- "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION",
+ "description": "Controls the printing of the distribution of molecules, atoms, ...",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_ALPHA",
- "description": "Specifies the scaling factor that defines the movement along the defined direction",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223294,8 +223201,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_ATOM_INDEX_1",
- "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223306,8 +223213,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_ATOM_INDEX_2",
- "description": "Specifies the index of the second atom defining the direction along which the\natom will be moved",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223318,8 +223225,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_CORR_RADIUS",
- "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after\nmovement",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223330,29 +223237,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_RADIUS",
- "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_DISTRIBUTION_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH",
+ "sub_section": "/packages/30/section_definitions/377",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 433,
+ "m_parent_index": 383,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK",
- "description": "Specify information on the QM/MM link treatment",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ALPHA_IMOMM",
- "description": "Specifies the scaling factor to be used for projecting the forces on the capping\nhydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess\ncan be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) /\nr_eq(QM-H).",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223363,8 +223280,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_CORR_RADIUS",
- "description": "Overwrite the specification of the correction radius only for the MM atom involved\nin the link.Default is to use the same correction radius as for the specified\ntype.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223375,8 +223292,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_FIST_SCALE_FACTOR",
- "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword modifies the MM charge in FIST. The modified charge will be used then also\nfor the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of\nthe MM atom of the QM/MM link bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223387,8 +223304,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_LINK_TYPE",
- "description": "Specifies the method to use to treat the defined QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223399,8 +223316,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MM_INDEX",
- "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223411,8 +223328,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_QM_INDEX",
- "description": "Specifies the index of the QM atom involved in the QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223423,8 +223340,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_QM_KIND",
- "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223435,8 +223352,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_QMMM_SCALE_FACTOR",
- "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword affects only the QM/MM potential, it doesn't affect the electrostatic in\nthe classical part of the code. Default 1.0 i.e. no charge rescaling of the MM\natom of the QM/MM link bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223447,64 +223364,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_RADIUS",
- "description": "Overwrite the specification of the radius only for the MM atom involved in the\nlink.Default is to use the same radius as for the specified type.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE",
- "sub_section": "/packages/28/section_definitions/431",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE",
- "sub_section": "/packages/28/section_definitions/432",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 434,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS",
- "description": "Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation.Ignored - need to implement buffer selection by atom and walking of\nconnectivity data.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK",
- "sub_section": "/packages/28/section_definitions/433",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 435,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE",
- "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_ALPHA",
- "description": "Specifies the scaling factor that defines the movement along the defined direction",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223513,10 +223386,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_ATOM_INDEX_1",
- "description": "Specifies the index of the first atom defining the direction along which the atom\nwill be added",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223525,10 +223398,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_ATOM_INDEX_2",
- "description": "Specifies the index of the second atom defining the direction along which the\natom will be added",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223537,10 +223410,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_CHARGE",
- "description": "Specifies the charge for the added source of QM/MM potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223549,10 +223422,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_CORR_RADIUS",
- "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the\nadded source",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223561,10 +223434,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_RADIUS",
- "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added\nsource",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223575,17 +223448,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 436,
+ "m_parent_index": 384,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE",
- "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES",
+ "description": "Controls the printing of the forces after each force evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_ALPHA",
- "description": "Specifies the scaling factor that defines the movement along the defined direction",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223596,8 +223469,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_ATOM_INDEX_1",
- "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223608,8 +223481,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_ATOM_INDEX_2",
- "description": "Specifies the index of the second atom defining the direction along which the\natom will be moved",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223620,8 +223493,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_CORR_RADIUS",
- "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after\nmovement",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223632,29 +223505,51 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_RADIUS",
- "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_NDIGITS",
+ "description": "Specifies the number of digits used for the printing of the forces",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_FORCES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES_EACH",
+ "sub_section": "/packages/30/section_definitions/383",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 437,
+ "m_parent_index": 385,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK",
- "description": "Specify information on the QM/MM link treatment",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ALPHA_IMOMM",
- "description": "Specifies the scaling factor to be used for projecting the forces on the capping\nhydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess\ncan be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) /\nr_eq(QM-H).",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223665,8 +223560,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_CORR_RADIUS",
- "description": "Overwrite the specification of the correction radius only for the MM atom involved\nin the link.Default is to use the same correction radius as for the specified\ntype.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223677,8 +223572,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_FIST_SCALE_FACTOR",
- "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword modifies the MM charge in FIST. The modified charge will be used then also\nfor the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of\nthe MM atom of the QM/MM link bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223689,8 +223584,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_LINK_TYPE",
- "description": "Specifies the method to use to treat the defined QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223701,8 +223596,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MM_INDEX",
- "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223713,8 +223608,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_QM_INDEX",
- "description": "Specifies the index of the QM atom involved in the QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223725,8 +223620,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_QM_KIND",
- "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223737,8 +223632,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_QMMM_SCALE_FACTOR",
- "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword affects only the QM/MM potential, it doesn't affect the electrostatic in\nthe classical part of the code. Default 1.0 i.e. no charge rescaling of the MM\natom of the QM/MM link bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223749,47 +223644,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_RADIUS",
- "description": "Overwrite the specification of the radius only for the MM atom involved in the\nlink.Default is to use the same radius as for the specified type.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE",
- "sub_section": "/packages/28/section_definitions/435",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE",
- "sub_section": "/packages/28/section_definitions/436",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 438,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND",
- "description": "Information about the qm kind in the qm/mm scheme",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND_MM_INDEX",
- "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated\nseveral times (useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223798,56 +223666,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND_SECTION_PARAMETERS",
- "description": "The qm kind",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 439,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE",
- "description": "List of atoms always in buffer region, non-adaptively, and any needed LINK sections",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK",
- "sub_section": "/packages/28/section_definitions/437",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND",
- "sub_section": "/packages/28/section_definitions/438",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 440,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND",
- "description": "Information about the qm kind in the qm/mm scheme",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND_MM_INDEX",
- "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated\nseveral times (useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223856,48 +223690,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND_SECTION_PARAMETERS",
- "description": "The qm kind",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 441,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE",
- "description": "List of atoms always in QM region, non-adaptively",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND",
- "sub_section": "/packages/28/section_definitions/440",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 442,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO",
- "description": "This section provides information about old force-mixing indices and labels, for restarts.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO_INDICES",
- "description": "Indices of atoms in previous step QM regions.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223906,10 +223714,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO_LABELS",
- "description": "Labels of atoms in previous step QM regions.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223920,17 +223728,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 443,
+ "m_parent_index": 386,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING",
- "description": "This section enables and defines parameters for force-mixing based QM/MM, which actually does two conventional QM/MM calculations, on a small and a large QM region,\nand combines the MM forces from one and QM forces from the other to create a complete\nset of forces. Energy is not conserved (although the QM/MM energy from the large QM\nregion calculation is reported) so a proper thermostat (i.e. massive, and able to\nhandle dissipation, such as Adaptive Langevin (AD_LANGEVIN)) must be used. For some\npropagation algorithms (NVT and REFTRAJ MD ensembles) algorithm is adaptive,\nincluding molecules hysteretically based on their instantaneous distance from the core\nregion. Information on core/QM/buffer labels can be written in PDB file using\nMOTION&PRINT&FORCE_MIXING_LABELS. Will fail if calculation requires a meaningfull\nstress, or an energy that is consistent with the forces. For GEO_OPT this means only\nMOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and\nMOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION",
+ "description": "Controls the printing of information regarding the PW and RS grid structures.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_ADAPTIVE_EXCLUDE_MOLECULES",
- "description": "List of molecule names to exclude from adaptive regions (e.g. big things like\nproteins)",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223941,8 +223749,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_EXTENDED_DELTA_CHARGE",
- "description": "Additional net charge in extended region relative to core (core charge is\nspecified in DFT section, as usual for a convetional QM/MM calculation)",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223953,8 +223761,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_MAX_N_QM",
- "description": "Maximum number of QM atoms, for detection of runaway adaptive selection.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223965,8 +223773,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_MOMENTUM_CONSERVATION_REGION",
- "description": "Region to apply correction force to for momentum conservation",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223977,20 +223785,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_MOMENTUM_CONSERVATION_TYPE",
- "description": "How to apply force to get momentum conservation",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_GRID_INFORMATION_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION_EACH",
+ "sub_section": "/packages/30/section_definitions/385",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 387,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_EXTENDED_SEED_IS_ONLY_CORE_LIST",
- "description": "Makes the extended QM zone be defined hysterestically by distance from QM core\nlist (i.e. atoms specified explicitly by user) instead of from full QM core\nregion (specified by user + hysteretic selection + unbreakable bonds)",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -223999,10 +223826,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_KIND_ELEMENT_MAPPING",
- "description": "Mapping from elements to QM_KINDs for adaptively included atoms.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224011,10 +223838,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_R_BUF",
- "description": "Specify the inner and outer radii of buffer region. All atoms within this\ndistance (hysteretically) of any QM atoms will be buffer atoms in the force-\nmixing calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224023,10 +223850,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_R_CORE",
- "description": "Specify the inner and outer radii of core QM region. All molecules with any atoms\nwithin this distance (hysteretically) of any atoms specified as QM in enclosing\nQM/MM section will be core QM atoms in the force-mixing calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224035,10 +223862,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_R_QM",
- "description": "Specify the inner and outer radii of QM dynamics region. All molecules with atoms\nwithin this distance (hysteretically) of any atoms in core will follow QM\ndynamics in the force-mixing calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224047,65 +223874,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_SECTION_PARAMETERS",
- "description": "Enables force-mixing",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS",
- "sub_section": "/packages/28/section_definitions/434",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE",
- "sub_section": "/packages/28/section_definitions/439",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE",
- "sub_section": "/packages/28/section_definitions/441",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO",
- "sub_section": "/packages/28/section_definitions/442",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 444,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT",
- "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_ATOMS",
- "description": "Defines the atomic kind involved in the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224114,10 +223898,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224126,10 +223910,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224138,10 +223922,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_RCUT",
- "description": "Defines the cutoff parameter of the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224150,10 +223934,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224162,10 +223946,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224174,10 +223958,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224186,10 +223970,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224198,10 +223982,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_VARIABLES",
- "description": "Defines the variable of the functional form.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224212,17 +223996,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 445,
+ "m_parent_index": 388,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN",
- "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of basic information generated by force_eval",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224233,8 +224017,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224245,8 +224029,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224257,8 +224041,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_MC",
- "description": "Defines the MC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224269,32 +224053,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_M",
- "description": "Defines the M parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH",
+ "sub_section": "/packages/30/section_definitions/387",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 389,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224303,10 +224094,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224315,31 +224106,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_VR0",
- "description": "Defines the VR0 parameter of the Goodwin potential",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 446,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES",
- "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224348,10 +224118,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224360,10 +224130,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224372,10 +224142,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224384,10 +224154,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224396,31 +224166,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_SIGMA",
- "description": "Defines the SIGMA parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 447,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS",
- "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224429,10 +224190,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224441,10 +224202,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224453,10 +224214,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224465,10 +224226,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_RCUT",
- "description": "Defines the cutoff parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224477,10 +224238,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224489,10 +224250,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224503,17 +224264,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 448,
+ "m_parent_index": 390,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT",
- "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR",
+ "description": "Controls the printing of the stress tensor",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_ATOMS",
- "description": "Defines the atomic kind involved in the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224524,8 +224285,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224536,8 +224297,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224548,8 +224309,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_RCUT",
- "description": "Defines the cutoff parameter of the generic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224560,8 +224321,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_NDIGITS",
+ "description": "Specifies the number of digits used for the printing of the stress tensor",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224572,65 +224333,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_VARIABLES",
- "description": "Defines the variable of the functional form.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH",
+ "sub_section": "/packages/30/section_definitions/389",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 449,
+ "m_parent_index": 391,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN",
- "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224641,8 +224376,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224653,8 +224388,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224665,8 +224400,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_MC",
- "description": "Defines the MC parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224677,8 +224412,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_M",
- "description": "Defines the M parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224689,8 +224424,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224701,8 +224436,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224713,8 +224448,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224725,29 +224460,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_VR0",
- "description": "Defines the VR0 parameter of the Goodwin potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 450,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
- "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224756,10 +224482,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224768,10 +224494,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224780,10 +224506,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224792,10 +224518,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224804,10 +224530,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_SIGMA",
- "description": "Defines the SIGMA parameter of the LJ potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224818,17 +224544,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 451,
+ "m_parent_index": 392,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS",
- "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS",
+ "description": "Controls the printing of the total number of atoms, kinds,...",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224839,8 +224565,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224851,8 +224577,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224863,8 +224589,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -224875,174 +224601,145 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_RCUT",
- "description": "Defines the cutoff parameter of the Williams potential",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_RMAX",
- "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "name": "x_cp2k_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_RMIN",
- "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS_EACH",
+ "sub_section": "/packages/30/section_definitions/391",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 452,
+ "m_parent_index": 393,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14",
- "description": "This section specifies the input parameters for 1-4 NON-BONDED interactions.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT",
+ "description": "Properties that you want to output and that are common to all methods",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT",
- "sub_section": "/packages/28/section_definitions/448",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION1D",
+ "sub_section": "/packages/30/section_definitions/379",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN",
- "sub_section": "/packages/28/section_definitions/449",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION2D",
+ "sub_section": "/packages/30/section_definitions/381",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
- "sub_section": "/packages/28/section_definitions/450",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION",
+ "sub_section": "/packages/30/section_definitions/382",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS",
- "sub_section": "/packages/28/section_definitions/451",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES",
+ "sub_section": "/packages/30/section_definitions/384",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 453,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED",
- "description": "Specify information on the QM/MM non-bonded forcefield",
- "sub_sections": [
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT",
- "sub_section": "/packages/28/section_definitions/444",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_GRID_INFORMATION",
+ "sub_section": "/packages/30/section_definitions/386",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN",
- "sub_section": "/packages/28/section_definitions/445",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/388",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES",
- "sub_section": "/packages/28/section_definitions/446",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_STRESS_TENSOR",
+ "sub_section": "/packages/30/section_definitions/390",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS",
- "sub_section": "/packages/28/section_definitions/447",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_TOTAL_NUMBERS",
+ "sub_section": "/packages/30/section_definitions/392",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 454,
+ "m_parent_index": 394,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD",
- "description": "Specify information on the QM/MM forcefield",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ATOMIC",
+ "description": "Controls the calculation of atomic properties. Printing is controled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_MULTIPLE_POTENTIAL",
- "description": "Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different\nkinds of potential. Useful for piecewise defined potentials.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ATOMIC_ENERGY",
+ "description": "Calculate atomic energies",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14",
- "sub_section": "/packages/28/section_definitions/452",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED",
- "sub_section": "/packages/28/section_definitions/453",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ATOMIC_PRESSURE",
+ "description": "Calculate atomic pressure tensors",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 455,
+ "m_parent_index": 395,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_IMAGE_CHARGE",
- "description": "Inclusion of polarization effects within the image charge approach for systems where QM molecules are physisorbed on e.g. metal surfaces described by MM. QM box size has\nto be equal to MM box size.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_DETERM_COEFF",
- "description": "Specifies how the coefficients are determined.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225053,8 +224750,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_EXT_POTENTIAL",
- "description": "External potential applied to the metal electrode",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225065,8 +224762,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_IMAGE_RESTART_FILE_NAME",
- "description": "File name where to read the image matrix used as preconditioner in the iterative\nscheme",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225077,8 +224774,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_MM_ATOM_LIST",
- "description": "List of MM atoms carrying an induced Gaussian charge. If this keyword is not\ngiven, all MM atoms will carry an image charge.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225089,20 +224786,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_RESTART_IMAGE_MATRIX",
- "description": "Restart the image matrix. Useful when calculating coefficients iteratively (the\nimage matrix is used as preconditioner in that case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_WIDTH",
- "description": "Specifies the value of the width of the (induced) Gaussian charge distribution\ncarried by each MM atom.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225113,17 +224798,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 456,
+ "m_parent_index": 396,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A",
+ "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225134,8 +224819,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_COEFF",
+ "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225146,8 +224831,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225158,8 +224843,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225170,28 +224855,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_TARGET",
+ "description": "target value of the restraint",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/395",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 457,
+ "m_parent_index": 397,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS",
- "description": "outputs a cube with the coefficents calculated for the spline interpolation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -225203,7 +224910,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -225215,7 +224922,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -225227,7 +224934,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -225239,7 +224946,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -225251,17 +224958,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 458,
+ "m_parent_index": 398,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR",
- "description": "kind of interpolation used between the multigrids",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B",
+ "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225272,8 +224979,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_COEFF",
+ "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225284,8 +224991,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225296,8 +225003,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225308,8 +225015,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_TARGET",
+ "description": "target value of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225320,20 +225027,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SAFE_COMPUTATION",
- "description": "if a non unrolled calculation is to be performed in parallel",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225346,33 +225041,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/456",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS",
- "sub_section": "/packages/28/section_definitions/457",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/397",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 459,
+ "m_parent_index": 399,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE",
- "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_ALPHA",
- "description": "Specifies the scaling factor that defines the movement along the defined direction",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225383,8 +225070,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_ATOM_INDEX_1",
- "description": "Specifies the index of the first atom defining the direction along which the atom\nwill be added",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225395,8 +225082,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_ATOM_INDEX_2",
- "description": "Specifies the index of the second atom defining the direction along which the\natom will be added",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225407,8 +225094,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_CHARGE",
- "description": "Specifies the charge for the added source of QM/MM potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225419,20 +225106,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_CORR_RADIUS",
- "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the\nadded source",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_RADIUS",
- "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added\nsource",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225443,17 +225118,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 460,
+ "m_parent_index": 400,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE",
- "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A",
+ "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_ALPHA",
- "description": "Specifies the scaling factor that defines the movement along the defined direction",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225464,8 +225139,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_ATOM_INDEX_1",
- "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_COEFF",
+ "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225476,8 +225151,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_ATOM_INDEX_2",
- "description": "Specifies the index of the second atom defining the direction along which the\natom will be moved",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225488,8 +225163,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_CORR_RADIUS",
- "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after\nmovement",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225500,29 +225175,51 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_RADIUS",
- "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_TARGET",
+ "description": "target value of the restraint",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/399",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 461,
+ "m_parent_index": 401,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK",
- "description": "Specify information on the QM/MM link treatment",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ALPHA_IMOMM",
- "description": "Specifies the scaling factor to be used for projecting the forces on the capping\nhydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess\ncan be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) /\nr_eq(QM-H).",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225533,8 +225230,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_CORR_RADIUS",
- "description": "Overwrite the specification of the correction radius only for the MM atom involved\nin the link.Default is to use the same correction radius as for the specified\ntype.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225545,8 +225242,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_FIST_SCALE_FACTOR",
- "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword modifies the MM charge in FIST. The modified charge will be used then also\nfor the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of\nthe MM atom of the QM/MM link bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225557,8 +225254,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_LINK_TYPE",
- "description": "Specifies the method to use to treat the defined QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225569,20 +225266,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MM_INDEX",
- "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 402,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B",
+ "description": "Use DDAPC charges in a restraint (check code for details), section can be repeated, but only one constraint is possible at the moment.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_QM_INDEX",
- "description": "Specifies the index of the QM atom involved in the QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_ATOMS",
+ "description": "Specifies the list of atoms that is summed in the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225591,10 +225297,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_QM_KIND",
- "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_COEFF",
+ "description": "Defines the the coefficient of the atom in the atom list (default is one),\ncurrently DDAPC only",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225603,10 +225309,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_QMMM_SCALE_FACTOR",
- "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword affects only the QM/MM potential, it doesn't affect the electrostatic in\nthe classical part of the code. Default 1.0 i.e. no charge rescaling of the MM\natom of the QM/MM link bond.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_FUNCTIONAL_FORM",
+ "description": "Specifies the functional form of the term added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225615,49 +225321,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_RADIUS",
- "description": "Overwrite the specification of the radius only for the MM atom involved in the\nlink.Default is to use the same radius as for the specified type.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_STRENGTH",
+ "description": "force constant of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE",
- "sub_section": "/packages/28/section_definitions/459",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE",
- "sub_section": "/packages/28/section_definitions/460",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 462,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_MM_KIND",
- "description": "Information about the mm kind in the qm/mm scheme",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_KIND_CORR_RADIUS",
- "description": "Specifies the correction radius of the atomic kinds The correction radius is\nconnected to the use of the compatibility keyword.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_TARGET",
+ "description": "target value of the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225666,42 +225345,40 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_KIND_RADIUS",
- "description": "Specifies the radius of the atomic kinds",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_KIND_SECTION_PARAMETERS",
- "description": "The MM kind",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/401",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 463,
+ "m_parent_index": 403,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE",
- "description": "Controls the checking of the G-space term Spline Interpolation.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -225713,7 +225390,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -225725,7 +225402,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -225737,7 +225414,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -225749,7 +225426,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -225761,16 +225438,79 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 464,
+ "m_parent_index": 404,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING",
+ "description": "specifies the two constraints/restraints for extracting ET coupling elements",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_TYPE_OF_CONSTRAINT",
+ "description": "Specifies the type of constraint",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_A",
+ "sub_section": "/packages/30/section_definitions/396",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B",
+ "sub_section": "/packages/30/section_definitions/398",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A",
+ "sub_section": "/packages/30/section_definitions/400",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B",
+ "sub_section": "/packages/30/section_definitions/402",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/403",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 405,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE",
+ "description": "This section is used to print the density derived atomic point charges.The fit of the charges is controlled through the DENSITY_FITTING section",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -225782,7 +225522,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -225794,7 +225534,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -225806,7 +225546,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -225818,29 +225558,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE_TYPE_OF_DENSITY",
+ "description": "Specifies the type of density used for the fitting",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 465,
+ "m_parent_index": 406,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR",
- "description": "controls the interpolation for the G-space term",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225851,8 +225603,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225863,8 +225615,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225875,8 +225627,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225887,39 +225639,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/464",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 466,
+ "m_parent_index": 407,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE",
- "description": "Controls the checking of the G-space term Spline Interpolation.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225930,8 +225672,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225942,8 +225684,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225954,8 +225696,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225966,29 +225708,63 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/406",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 467,
+ "m_parent_index": 408,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT",
+ "description": "The induced current density is calculated by DFPT.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_CHI_PBC",
+ "description": "Calculate the succeptibility correction to the shift with PBC",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -225999,8 +225775,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_COMMON_CENTER",
+ "description": "The common center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226011,8 +225787,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_GAUGE_ATOM_RADIUS",
+ "description": "Build the gauge=atom using only the atoms within this radius.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226023,8 +225799,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_GAUGE",
+ "description": "The gauge used to compute the induced current within GAPW.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226035,29 +225811,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_NBOX",
+ "description": "How many boxes along each directions",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 468,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR",
- "description": "controls the interpolation for the G-space term",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_ORBITAL_CENTER",
+ "description": "The orbital center.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226066,10 +225833,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_RESTART_CURRENT",
+ "description": "Restart the induced current density calculation from a previous run (not working\nyet).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226078,10 +225845,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_SECTION_PARAMETERS",
+ "description": "controls the activation of the induced current calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226090,10 +225857,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_SELECTED_STATES_ATOM_RADIUS",
+ "description": "Select all the states included in the given radius arround each atoms in\nSELECTED_STATES_ON_ATOM_LIST.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226102,10 +225869,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_SELECTED_STATES_ON_ATOM_LIST",
+ "description": "Indexes of the atoms for selecting the states to be used for the response\ncalculations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_USE_OLD_GAUGE_ATOM",
+ "description": "Use the old way to compute the gauge.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226118,24 +225897,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/467",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/407",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 469,
+ "m_parent_index": 409,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO",
- "description": "Controls the printing of basic information during the run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -226147,7 +225926,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -226159,7 +225938,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -226171,7 +225950,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -226183,7 +225962,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -226195,17 +225974,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 470,
+ "m_parent_index": 410,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE",
- "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. Switched on by default even if not explicitly\ngiven. Can be switched off if e.g. QM and MM box are of the same size.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_ANALYTICAL_GTERM",
- "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226216,8 +225995,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226228,8 +226007,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_NGRIDS",
- "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226240,8 +226019,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_RCUT",
- "description": "Real space cutoff for the Ewald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226252,8 +226031,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_SECTION_PARAMETERS",
- "description": "Defines the usage of the multipole section",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226266,41 +226069,68 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE",
- "sub_section": "/packages/28/section_definitions/466",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/409",
"repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 411,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR",
+ "description": "The g tensor is calculated by DFPT",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_RESTART_EPR",
+ "description": "Restart the EPR calculation from a previous run (NOT WORKING)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/468",
- "repeats": true
- },
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_SECTION_PARAMETERS",
+ "description": "controls the activation of the epr calculation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/469",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/410",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 471,
+ "m_parent_index": 412,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES",
- "description": "Enables the use of multipoles in the treatment of the electrostatics.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE",
+ "description": "Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_EPS_POL",
- "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian\ndipoles components",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_CRAZY_SCALE",
+ "description": "scale angles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226311,8 +226141,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
- "description": "Specify the maximum number of iterations for induced dipoles",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_CRAZY_USE_DIAG",
+ "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226323,8 +226153,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
- "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_ENERGY_RANGE",
+ "description": "Select the orbitals to be localized within the given energy range.This type of\nselection cannot be added on top of the selection through a LIST. It reads to\nreals that are lower and higher boundaries of the energy range.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226335,8 +226165,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_POL_SCF",
- "description": "Specify the method to obtain self consistent induced multipole moments.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_EPS_LOCALIZATION",
+ "description": "Tolerance used in the convergence criterium of the localization methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226347,29 +226177,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_SECTION_PARAMETERS",
- "description": "Controls the activation of the Multipoles",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 472,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID",
- "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_DISTRIBUTION_LAYOUT",
- "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_EPS_OCCUPATION",
+ "description": "Tolerance in the occupation number to select only fully occupied orbitals for the\nrotation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226378,10 +226187,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_JACOBI_FALLBACK",
+ "description": "Use Jacobi method in case no convergence was achieved by using the crazy rotations\nmethod.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226390,10 +226199,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_HALO_REDUCTION_FACTOR",
- "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LIST_UNOCCUPIED",
+ "description": "Indexes of the unoccupied states to be localized, up to now only valid in\ncombination with GPW. This keyword has to be present if unoccupied states should\nbe localized. This keyword can be repeated several times(useful if you have to\nspecify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226402,10 +226211,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_LOCK_DISTRIBUTION",
- "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LIST",
+ "description": "Indexes of the occupied wfn to be localizedThis keyword can be repeated several\ntimes(useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226414,10 +226223,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_MAX_DISTRIBUTED_LEVEL",
- "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LOCHOMO_RESTART_FILE_NAME",
+ "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor occupied states",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226426,31 +226235,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_MEMORY_FACTOR",
- "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_LOCLUMO_RESTART_FILE_NAME",
+ "description": "File name where to read the MOS fromwhich to restart the localization procedure\nfor unoccupied states",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 473,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD",
- "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_ALPHA",
- "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small\nsystems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to\nobtain O(N**1.5) scaling for ewald.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_MAX_CRAZY_ANGLE",
+ "description": "Largest allowed angle for the crazy rotations algorithm (smaller is slower but\nmore stable).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226459,10 +226259,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_EPSILON",
- "description": "tolerance of gaussians for fft interpolation (PME only)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_MAX_ITER",
+ "description": "Maximum number of iterations used for localization methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226471,10 +226271,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_EWALD_ACCURACY",
- "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of\nthe cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well\nas the construction of the neighbor lists (if the cutoff for non-bonded terms is\nsmaller than the value employed to compute the EWALD real-space term). This\nkeyword has no effect on the reciprocal space term (which can be tuned\nindependently).",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_METHOD",
+ "description": "Method of optimization if any",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226483,10 +226283,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_EWALD_TYPE",
- "description": "The type of ewald you want to perform.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_MIN_OR_MAX",
+ "description": "Requires the maximization of the spread of the wfn",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226495,10 +226295,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_GMAX",
- "description": "number of grid points (SPME and EWALD). If a single number is specified,the same\nnumber of points is used for all three directions on the grid.If three numbers are\ngiven, each direction can have a different number of points.The number of points\nneeds to be FFTable (which depends on the library used) and odd for EWALD.The\noptimal number depends e.g. on alpha and the size of the cell. 1 point per\nAngstrom is common.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_OPERATOR",
+ "description": "Type of opertator which defines the spread functional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226507,10 +226307,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_NS_MAX",
- "description": "number of grid points on small mesh (PME only), should be odd.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_OUT_ITER_EACH",
+ "description": "Every how many iterations of the localization algorithm(Jacobi) the tolerance\nvalue is printed out",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226519,10 +226319,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_O_SPLINE",
- "description": "order of the beta-Euler spline (SPME only)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_RESTART",
+ "description": "Restart the localization from a set of orbitals read from a localization restart\nfile.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226531,49 +226331,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RCUT",
- "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME).\nIf present, overwrites the estimate of EWALD_ACCURACY and may affect the\nconstruction of the neighbor lists for non-bonded terms (in FIST), if the value\nspecified is larger than the cutoff for non-bonded interactions.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_SECTION_PARAMETERS",
+ "description": "controls the activation of the MOS localization procedure",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES",
- "sub_section": "/packages/28/section_definitions/471",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID",
- "sub_section": "/packages/28/section_definitions/472",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 474,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT",
- "description": "Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious\nartefacts can result if the cell is much smaller).",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT_ALPHA",
- "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_STATES",
+ "description": "Which states to localize, LUMO up to now only available in GPW",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226582,10 +226355,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT_REL_CUTOFF",
- "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section.\nThe result gives the cutoff at which the 1/r non-periodic FFT3D is\nevaluated.Default is 2.0",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE_USE_HISTORY",
+ "description": "Generate an improved initial guess based on a history of results, which is useful\nduring MD.Will only work if the number of states to be localized remains constant.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226596,16 +226369,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 475,
+ "m_parent_index": 413,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE",
- "description": "Controls the checking of the G-space term Spline Interpolation.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -226617,7 +226390,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -226629,7 +226402,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -226641,7 +226414,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -226653,7 +226426,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -226665,17 +226438,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 476,
+ "m_parent_index": 414,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "description": "if convergence information about the linear solver of the spline methods should be printed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226686,8 +226459,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226698,8 +226471,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226710,8 +226483,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226722,29 +226495,63 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/413",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 477,
+ "m_parent_index": 415,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR",
- "description": "controls the interpolation for the G-space term",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR",
+ "description": "The chemical shift is calculated by DFPT.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
- "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATE_SHIFT",
+ "description": "Calculate the soft part of the chemical shift by interpolation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226755,8 +226562,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_EPS_R",
- "description": "accuracy on the residual for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_NICS_FILE_NAME",
+ "description": "Name of the file with the NICS points coordinates",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226767,8 +226574,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_EPS_X",
- "description": "accuracy on the solution for spline3 the interpolators",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_NICS",
+ "description": "Calculate the chemical shift in a set of points given from an external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226779,8 +226586,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_MAX_ITER",
- "description": "the maximum number of iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_RESTART_NMR",
+ "description": "Restart the NMR calculation from a previous run (NOT WORKING YET)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226791,8 +226598,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_PRECOND",
- "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_SECTION_PARAMETERS",
+ "description": "controls the activation of the nmr calculation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_SHIFT_GAPW_RADIUS",
+ "description": "While computing the local part of the shift (GAPW), the integration is restricted\nto nuclei that are within this radius.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226805,24 +226624,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/28/section_definitions/476",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/414",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 478,
+ "m_parent_index": 416,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
- "description": "Controls the printing of basic information during the run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -226834,7 +226653,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -226846,7 +226665,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -226858,7 +226677,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -226870,7 +226689,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -226882,17 +226701,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 479,
+ "m_parent_index": 417,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE",
- "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_ANALYTICAL_GTERM",
- "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226903,8 +226722,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226915,8 +226734,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_NGRIDS",
- "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -226927,76 +226746,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_RCUT",
- "description": "Real space cutoff for the Ewald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE",
- "sub_section": "/packages/28/section_definitions/475",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/477",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/478",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 480,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_WAVELET",
- "description": "Sets up parameters of wavelet based poisson solver.This solver allows for non- periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only\nPERIODIC XZ).It does not require very large unit cells, only that the density goes to\nzero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_WAVELET_SCF_TYPE",
- "description": "Type of scaling function used in the wavelet approach, the total energy depends on\nthis choice,and the convergence with respect to cutoff depends on the selected\nscaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 481,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON",
- "description": "Sets up the poisson resolutor.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_PERIODIC",
- "description": "Specify the directions on wich apply PBC. Important notice, this only applies to\nthe electrostatics. See the CELL section to specify the periodicity used for e.g.\nthe pair lists. Typically the settings should be the same.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227005,10 +226780,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_POISSON_SOLVER",
- "description": "Specify which kind of solver to use to solve the Poisson equation.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227021,49 +226796,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD",
- "sub_section": "/packages/28/section_definitions/473",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT",
- "sub_section": "/packages/28/section_definitions/474",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE",
- "sub_section": "/packages/28/section_definitions/479",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_WAVELET",
- "sub_section": "/packages/28/section_definitions/480",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/416",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 482,
+ "m_parent_index": 418,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC",
- "description": "Specify parameters for QM/MM periodic boundary conditions calculations",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR",
+ "description": "Compute polarizabilities.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_GMAX",
- "description": "Specifies the maximum value of G in the reciprocal space over which perform the\nEwald sum.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_DO_RAMAN",
+ "description": "Compute the electric-dipole--electric-dipole polarizability",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227074,20 +226825,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_NGRIDS",
- "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_REPLICA",
- "description": "Specifies the number of replica to take into consideration for the real part of\nthe calculation. Default is letting the qmmm module decide how many replica you\nreally need.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_SECTION_PARAMETERS",
+ "description": "controls the activation of the polarizability calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227100,49 +226839,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE",
- "sub_section": "/packages/28/section_definitions/463",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/465",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE",
- "sub_section": "/packages/28/section_definitions/470",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON",
- "sub_section": "/packages/28/section_definitions/481",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/417",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 483,
+ "m_parent_index": 419,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_QM_KIND",
- "description": "Information about the qm kind in the qm/mm scheme",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_QM_KIND_MM_INDEX",
- "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated\nseveral times (useful if you have to specify many indexes).",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227153,29 +226868,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_QM_KIND_SECTION_PARAMETERS",
- "description": "The qm kind",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 484,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_WALLS",
- "description": "Enables Walls for the QM box. This can be used to avoid that QM atoms move out of the QM box.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_WALLS_K",
- "description": "Specify the value of the the force constant for the quadratic wall",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227184,10 +226890,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_WALLS_TYPE",
- "description": "Specifies the type of wall",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227196,10 +226902,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_WALLS_WALL_SKIN",
- "description": "Specify the value of the skin of the Wall in each dimension. The wall's effect is\nfelt when atoms fall within the skin of the Wall.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227210,17 +226916,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 485,
+ "m_parent_index": 420,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM",
- "description": "Input for QM/MM calculations.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CENTER_GRID",
- "description": "This keyword specifies whether the QM system is centered in units of the grid\nspacing.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227231,8 +226937,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CENTER_TYPE",
- "description": "How to do the centering",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227243,8 +226949,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CENTER",
- "description": "This keyword sets when the qm system is automatically centered. Default is\nEVERY_STEP.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227255,8 +226961,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_DELTA_CHARGE",
- "description": "Additional net charge relative to that specified in DFT section. Used\nautomatically by force mixing",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227267,8 +226973,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_E_COUPL",
- "description": "Specifies the type of the QM - MM electrostatic coupling.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227279,8 +226985,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_EPS_MM_RSPACE",
- "description": "Set the threshold for the collocation of the GEEP gaussian functions.this keyword\naffects only the GAUSS E_COUPLING.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227291,20 +226997,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_INITIAL_TRANSLATION_VECTOR",
- "description": "This keyword specify the initial translation vector to be applied to the system.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/419",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 421,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN",
+ "description": "Compute indirect spin-spin coupling constants.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_POTENTIAL_FILE_NAME",
- "description": "Name of the file containing the potential expansion in gaussians. See the\nUSE_GEEP_LIB keyword.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_DSO",
+ "description": "Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227313,10 +227038,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_NOCOMPATIBILITY",
- "description": "This keyword disables the compatibility of QM/MM potential between CPMD and CP2K\nimplementations. The compatibility is achieved using an MM potential of the form:\nErf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .This keyword has effect only\nselecting GAUSS E_COUPLING type.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_FC",
+ "description": "Compute the Fermi contact contribution",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227325,10 +227050,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_PARALLEL_SCHEME",
- "description": "Chooses the parallel_scheme for the long range Potential",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_PSO",
+ "description": "Compute the paramagnetic spin-orbit contribution",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227337,10 +227062,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_SPHERICAL_CUTOFF",
- "description": "Set the spherical cutoff for the QMMM electrostatic interaction. This acts like a\ncharge multiplicative factor dependent on cutoff. For MM atoms farther than the\nSPHERICAL_CUTOFF(1) their charge is zero. The switch is performed with a smooth\nfunction: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). Two values\nare required: the first one is the distance cutoff. The second one controls the\nstiffness of the smoothing.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_DO_SD",
+ "description": "Compute the spin-dipolar contribution",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227349,134 +227074,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_USE_GEEP_LIB",
- "description": "This keyword enables the use of the internal GEEP library to generate the gaussian\nexpansion of the MM potential. Using this keyword there's no need to provide the\nMM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian\nfuntions to be used in the expansion.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_ISSC_ON_ATOM_LIST",
+ "description": "Atoms for which the issc is computed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL",
- "sub_section": "/packages/28/section_definitions/430",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING",
- "sub_section": "/packages/28/section_definitions/443",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD",
- "sub_section": "/packages/28/section_definitions/454",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_IMAGE_CHARGE",
- "sub_section": "/packages/28/section_definitions/455",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR",
- "sub_section": "/packages/28/section_definitions/458",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK",
- "sub_section": "/packages/28/section_definitions/461",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_MM_KIND",
- "sub_section": "/packages/28/section_definitions/462",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC",
- "sub_section": "/packages/28/section_definitions/482",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_QM_KIND",
- "sub_section": "/packages/28/section_definitions/483",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_RESTART_SPINSPIN",
+ "description": "Restart the spin-spin calculation from a previous run (NOT WORKING YET)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_WALLS",
- "sub_section": "/packages/28/section_definitions/484",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 486,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_RESCALE_FORCES",
- "description": "Section controlling the rescaling of forces. Useful when starting from quite bad geometries with unphysically large forces.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_RESCALE_FORCES_MAX_FORCE",
- "description": "Specify the Maximum Values of the force. If the force of one atom exceed this\nvalue it's rescaled to the MAX_FORCE value.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_SECTION_PARAMETERS",
+ "description": "controls the activation of the nmr calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/420",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 487,
+ "m_parent_index": 422,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF",
- "description": "Input parameters needed to set up the CELL_REF.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES",
+ "description": "The linear response is used to calculate one of the following properties: nmr, epr, raman, ...",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_ABC",
- "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_ENERGY_GAP",
+ "description": "Energy gap estimate [a.u.] for preconditioning",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227487,8 +227143,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_ALPHA_BETA_GAMMA",
- "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_EPS",
+ "description": "target accuracy for the convergence of the conjugate gradient.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227499,8 +227155,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_A",
- "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_MAX_ITER",
+ "description": "Maximum number of conjugate gradient iteration to be performed for one\noptimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227511,8 +227167,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_B",
- "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_PRECONDITIONER",
+ "description": "Type of preconditioner to be used with all minimization schemes. They differ in\neffectiveness, cost of construction, cost of application. Properly preconditioned\nminimization can be orders of magnitude faster than doing nothing.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227523,8 +227179,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_CELL_FILE_FORMAT",
- "description": "Specify the format of the cell file (if used)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_RESTART_EVERY",
+ "description": "Restart the conjugate gradient after the specified number of iterations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227535,8 +227191,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_RESTART",
+ "description": "Restart the response calculation if the restart file exists",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227547,8 +227203,79 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_C",
- "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_LINRES_WFN_RESTART_FILE_NAME",
+ "description": "Root of the file names where to read the response functions fromwhich to restart\nthe calculation of the linear response",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_CURRENT",
+ "sub_section": "/packages/30/section_definitions/408",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR",
+ "sub_section": "/packages/30/section_definitions/411",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE",
+ "sub_section": "/packages/30/section_definitions/412",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR",
+ "sub_section": "/packages/30/section_definitions/415",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR",
+ "sub_section": "/packages/30/section_definitions/418",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_SPINSPIN",
+ "sub_section": "/packages/30/section_definitions/421",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 423,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT",
+ "description": "specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_ATOM_COEF",
+ "description": "Defines the coefficient of the atom in this linear constraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227557,10 +227284,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_MULTIPLE_UNIT_CELL",
- "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_ATOM_LIST",
+ "description": "Defines the list of atoms involved in this constraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227569,10 +227296,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_PERIODIC",
- "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_EQUAL_CHARGES",
+ "description": "All atoms in ATOM_LIST are constrained to have the same charges. When using this\nkeyword, TARGET and ATOM_COEF do not need to be set and will be ignored. Instead\nof using this keyword, the constraint section could be repeated.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227581,10 +227308,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_SYMMETRY",
- "description": "Imposes an initial cell symmetry.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT_TARGET",
+ "description": "the target value for the constraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227595,17 +227322,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 488,
+ "m_parent_index": 424,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL",
- "description": "Input parameters needed to set up the CELL.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS",
+ "description": "Specifies the parameter for sampling the RESP fitting points for non-periodic systems, i.e. systems that do not involve surfaces. This section can be used with periodic and\nnonperiodic Poisson solvers, it only affects the sampling of grid points. All grid\npoints in the shell defined by rmin and rmax are accepted for fitting.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_ABC",
- "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMAX_KIND",
+ "description": "Specifies the maximum distance a fit point is away from an atom of a given kind",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227616,8 +227343,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_ALPHA_BETA_GAMMA",
- "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMAX",
+ "description": "Specifies the maximum distance a fit point is away from an atom. Valid for all\natomic kinds for which no RMAX_KIND are specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227628,8 +227355,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_A",
- "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMIN_KIND",
+ "description": "Specifies the minimum distance a fit point is away from an atom of a given kind",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227640,8 +227367,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_B",
- "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_RMIN",
+ "description": "Specifies the minimum distance a fit point is away from an atom. Valid for all\natomic kinds for which no RMIN_KIND are specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227652,8 +227379,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_FILE_FORMAT",
- "description": "Specify the format of the cell file (if used)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_X_HI",
+ "description": "Specifies the upper boundary of the box along X used to sample the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227664,8 +227391,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_X_LOW",
+ "description": "Specifies the lower boundary of the box along X used to sample the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227676,8 +227403,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_C",
- "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Y_HI",
+ "description": "Specifies the upper boundary of the box along Y used to sample the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227688,8 +227415,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_MULTIPLE_UNIT_CELL",
- "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Y_LOW",
+ "description": "Specifies the lower boundary of the box along Y used to sample the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227700,8 +227427,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_PERIODIC",
- "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Z_HI",
+ "description": "Specifies the upper boundary of the box along Z used to sample the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227712,39 +227439,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_SYMMETRY",
- "description": "Imposes an initial cell symmetry.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS_Z_LOW",
+ "description": "Specifies the lower boundary of the box along Z used to sample the potential.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF",
- "sub_section": "/packages/28/section_definitions/487",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 489,
+ "m_parent_index": 425,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS",
+ "description": "Specifies the parameter for sampling the RESP fitting points for periodic systems, i.e. systems that involve surfaces. This section can only be used with periodic\nPoisson solver and cell. To see, which grid points were used, switch on\nCOORD_FIT_POINTS in the PRINT section.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_ATOM_LIST",
+ "description": "Specifies the list of indexes of atoms used to define the region for the RESP\nfitting. The list should contain indexes of atoms of the first surface layer.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227755,8 +227472,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_LENGTH",
+ "description": "Length of the sampling box, i.e. a box of this length and the height specified by\nRANGE is defined above each surface atom given in ATOM_LIST. The grid points in\nthe boxes are accepted as fitting point. Should be in the range of the nearest\nneighbour distance (a bit larger to be on the safe side). Allows for a refined\nsampling of grid points in case of corrugated surfaces.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227767,8 +227484,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_RANGE",
+ "description": "Range where the fitting points are sampled. A range of 3 to 5 Angstroms means that\nthe fitting points are sampled in the region of 3 to 5 Angstroms above the surface\nwhich is defined by atom indexes given in ATOM_LIST.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227779,8 +227496,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS_SURF_DIRECTION",
+ "description": "Specifies what above the surface means. Defines the direction.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227791,17 +227508,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 490,
+ "m_parent_index": 426,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT",
+ "description": "specifies a restraint on the fitted charges.This can be used to restrain values to zero.s*(sum over atom_list q_i - t)**2",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
- "description": "Specifies the indexes of 3 atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_ATOM_COEF",
+ "description": "Defines the coefficient of the atom in this linear restraint. If given, the\nrestraint will be: s*(sum over atom_list c_i * q_i - t)**2",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227812,8 +227529,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
- "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_ATOM_LIST",
+ "description": "Defines the list of atoms involved in this restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227824,8 +227541,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
- "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_STRENGTH",
+ "description": "the target value for the constraint",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT_TARGET",
+ "description": "the target value for the restraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227836,17 +227565,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 491,
+ "m_parent_index": 427,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP",
+ "description": "Requests a RESP fit of charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the\none of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells),\nthe nonperiodic RESP routines are automatically used. The subsections NONPERIODIC_SYS\nand PERIODIC_SYS do not request a nonperiodic or periodic solution, they only\ndetermine the sampling of the fitting points. All restraints are harmonic!",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_INTEGER_TOTAL_CHARGE",
+ "description": "Forces the total charge to be integer",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227857,8 +227586,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAIN_HEAVIES_STRENGTH",
+ "description": "If defined, enforce the restraint of non-hydrogen atoms to zero. Its value is the\nstrength of the restraint on the heavy atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227869,8 +227598,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAIN_HEAVIES_TO_ZERO",
+ "description": "Restrain non-hydrogen atoms to zero.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227881,85 +227610,124 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_STRIDE",
+ "description": "The stride (X,Y,Z) used to write the cube file (larger values result in smaller\ncube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all\ncomponents.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_RESP_WIDTH",
+ "description": "Specifies the value of the width of the Gaussian charge distribution carried by\neach atom. Needs only to be specified when using a periodic Poisson solver.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 492,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE",
- "description": "This section defines the angle between two planes as a collective variables.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/490",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_CONSTRAINT",
+ "sub_section": "/packages/30/section_definitions/423",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/491",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_NONPERIODIC_SYS",
+ "sub_section": "/packages/30/section_definitions/424",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_PERIODIC_SYS",
+ "sub_section": "/packages/30/section_definitions/425",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/426",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 493,
+ "m_parent_index": 428,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE",
- "description": "Section to define the angle as a collective variables.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the angle.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES",
+ "description": "This section is used to set up the PROPERTIES calculation.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT",
- "sub_section": "/packages/28/section_definitions/489",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ATOMIC",
+ "sub_section": "/packages/30/section_definitions/394",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING",
+ "sub_section": "/packages/30/section_definitions/404",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_FIT_CHARGE",
+ "sub_section": "/packages/30/section_definitions/405",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES",
+ "sub_section": "/packages/30/section_definitions/422",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_RESP",
+ "sub_section": "/packages/30/section_definitions/427",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 494,
+ "m_parent_index": 429,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL_CELL_REF",
+ "description": "Input parameters needed to set up the CELL_REF.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_ABC",
+ "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227970,8 +227738,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_ALPHA_BETA_GAMMA",
+ "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227982,8 +227750,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_A",
+ "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -227994,29 +227762,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_B",
+ "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 495,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION",
- "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P1_BOND1",
- "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_CELL_FILE_FORMAT",
+ "description": "Specify the format of the cell file (if used)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228025,10 +227784,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P1_BOND2",
- "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_CELL_FILE_NAME",
+ "description": "Possibility to read the cell from an external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228037,10 +227796,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P2_BOND1",
- "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_C",
+ "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228049,41 +227808,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P2_BOND2",
- "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_MULTIPLE_UNIT_CELL",
+ "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT",
- "sub_section": "/packages/28/section_definitions/494",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 496,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COLVAR_FUNC_INFO",
- "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_PERIODIC",
+ "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
- "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_SYMMETRY",
+ "description": "Imposes an initial cell symmetry.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228094,17 +227846,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 497,
+ "m_parent_index": 430,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL",
+ "description": "Input parameters needed to set up the CELL.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_ABC",
+ "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228115,8 +227867,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_ALPHA_BETA_GAMMA",
+ "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228127,8 +227879,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_A",
+ "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228139,29 +227891,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 498,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
- "description": "Specifies the indexes of 3 atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_B",
+ "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228170,10 +227901,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
- "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_FILE_FORMAT",
+ "description": "Specify the format of the cell file (if used)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228182,31 +227913,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
- "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 499,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_FILE_NAME",
+ "description": "Possibility to read the cell from an external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228215,10 +227925,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_C",
+ "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228227,10 +227937,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_MULTIPLE_UNIT_CELL",
+ "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228239,56 +227949,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_PERIODIC",
+ "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 500,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE",
- "description": "This section defines the angle between two planes as a collective variables.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/498",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/499",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 501,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE",
- "description": "Section to define the angle as a collective variables.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the angle.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_SYMMETRY",
+ "description": "Imposes an initial cell symmetry.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228301,25 +227977,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT",
- "sub_section": "/packages/28/section_definitions/497",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL_CELL_REF",
+ "sub_section": "/packages/30/section_definitions/429",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 502,
+ "m_parent_index": 431,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE",
+ "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_ALPHA",
+ "description": "Specifies the scaling factor that defines the movement along the defined direction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228330,8 +228006,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_ATOM_INDEX_1",
+ "description": "Specifies the index of the first atom defining the direction along which the atom\nwill be added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228342,8 +228018,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_ATOM_INDEX_2",
+ "description": "Specifies the index of the second atom defining the direction along which the\natom will be added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228354,41 +228030,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 503,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION",
- "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P1_BOND1",
- "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P1_BOND2",
- "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_CHARGE",
+ "description": "Specifies the charge for the added source of QM/MM potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228397,10 +228040,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P2_BOND1",
- "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_CORR_RADIUS",
+ "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the\nadded source",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228409,62 +228052,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P2_BOND2",
- "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE_RADIUS",
+ "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added\nsource",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT",
- "sub_section": "/packages/28/section_definitions/502",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 504,
+ "m_parent_index": 432,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COLVAR_FUNC_INFO",
- "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE",
+ "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
- "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_ALPHA",
+ "description": "Specifies the scaling factor that defines the movement along the defined direction",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 505,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_ATOM_INDEX_1",
+ "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228473,10 +228097,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_ATOM_INDEX_2",
+ "description": "Specifies the index of the second atom defining the direction along which the\natom will be moved",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228485,10 +228109,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_CORR_RADIUS",
+ "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after\nmovement",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228497,10 +228121,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE_RADIUS",
+ "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228511,17 +228135,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 506,
+ "m_parent_index": 433,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE",
- "description": "Section to define the conditioned distance as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK",
+ "description": "Specify information on the QM/MM link treatment",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
- "description": "Specify indexes of atoms/points from which the distance is computed.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ALPHA_IMOMM",
+ "description": "Specifies the scaling factor to be used for projecting the forces on the capping\nhydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess\ncan be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) /\nr_eq(QM-H).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228532,8 +228156,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_CORR_RADIUS",
+ "description": "Overwrite the specification of the correction radius only for the MM atom involved\nin the link.Default is to use the same correction radius as for the specified\ntype.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228544,8 +228168,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_FIST_SCALE_FACTOR",
+ "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword modifies the MM charge in FIST. The modified charge will be used then also\nfor the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of\nthe MM atom of the QM/MM link bond.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228556,8 +228180,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_LINK_TYPE",
+ "description": "Specifies the method to use to treat the defined QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228568,8 +228192,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MM_INDEX",
+ "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228580,8 +228204,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
- "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_QM_INDEX",
+ "description": "Specifies the index of the QM atom involved in the QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228592,8 +228216,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_QM_KIND",
+ "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228604,8 +228228,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_QMMM_SCALE_FACTOR",
+ "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword affects only the QM/MM potential, it doesn't affect the electrostatic in\nthe classical part of the code. Default 1.0 i.e. no charge rescaling of the MM\natom of the QM/MM link bond.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228616,8 +228240,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_RADIUS",
+ "description": "Overwrite the specification of the radius only for the MM atom involved in the\nlink.Default is to use the same radius as for the specified type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228630,25 +228254,50 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/505",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_ADD_MM_CHARGE",
+ "sub_section": "/packages/30/section_definitions/431",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK_MOVE_MM_CHARGE",
+ "sub_section": "/packages/30/section_definitions/432",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 507,
+ "m_parent_index": 434,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS",
+ "description": "Information about possible links for automatic covalent bond breaking for the buffer QM/MM calculation.Ignored - need to implement buffer selection by atom and walking of\nconnectivity data.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS_LINK",
+ "sub_section": "/packages/30/section_definitions/433",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 435,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE",
+ "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_ALPHA",
+ "description": "Specifies the scaling factor that defines the movement along the defined direction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228659,8 +228308,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_ATOM_INDEX_1",
+ "description": "Specifies the index of the first atom defining the direction along which the atom\nwill be added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228671,8 +228320,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_ATOM_INDEX_2",
+ "description": "Specifies the index of the second atom defining the direction along which the\natom will be added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228683,8 +228332,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_CHARGE",
+ "description": "Specifies the charge for the added source of QM/MM potential",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_CORR_RADIUS",
+ "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the\nadded source",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE_RADIUS",
+ "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added\nsource",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228695,17 +228368,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 508,
+ "m_parent_index": 436,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION",
- "description": "Section to define the coordination number as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE",
+ "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_ALPHA",
+ "description": "Specifies the scaling factor that defines the movement along the defined direction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228716,8 +228389,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ATOMS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_ATOM_INDEX_1",
+ "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228728,8 +228401,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_ATOM_INDEX_2",
+ "description": "Specifies the index of the second atom defining the direction along which the\natom will be moved",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228740,8 +228413,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_CORR_RADIUS",
+ "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after\nmovement",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228752,8 +228425,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_KINDS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE_RADIUS",
+ "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 437,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK",
+ "description": "Specify information on the QM/MM link treatment",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ALPHA_IMOMM",
+ "description": "Specifies the scaling factor to be used for projecting the forces on the capping\nhydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess\ncan be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) /\nr_eq(QM-H).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228762,10 +228456,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_CORR_RADIUS",
+ "description": "Overwrite the specification of the correction radius only for the MM atom involved\nin the link.Default is to use the same correction radius as for the specified\ntype.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228774,10 +228468,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ND_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_FIST_SCALE_FACTOR",
+ "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword modifies the MM charge in FIST. The modified charge will be used then also\nfor the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of\nthe MM atom of the QM/MM link bond.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228786,10 +228480,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_LINK_TYPE",
+ "description": "Specifies the method to use to treat the defined QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228798,10 +228492,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_NN_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MM_INDEX",
+ "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228810,10 +228504,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_QM_INDEX",
+ "description": "Specifies the index of the QM atom involved in the QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228822,10 +228516,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_R0_B",
- "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_QM_KIND",
+ "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228834,10 +228528,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_QMMM_SCALE_FACTOR",
+ "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword affects only the QM/MM potential, it doesn't affect the electrostatic in\nthe classical part of the code. Default 1.0 i.e. no charge rescaling of the MM\natom of the QM/MM link bond.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_RADIUS",
+ "description": "Overwrite the specification of the radius only for the MM atom involved in the\nlink.Default is to use the same radius as for the specified type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228850,25 +228556,33 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT",
- "sub_section": "/packages/28/section_definitions/507",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_ADD_MM_CHARGE",
+ "sub_section": "/packages/30/section_definitions/435",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK_MOVE_MM_CHARGE",
+ "sub_section": "/packages/30/section_definitions/436",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 509,
+ "m_parent_index": 438,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND",
+ "description": "Information about the qm kind in the qm/mm scheme",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND_MM_INDEX",
+ "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated\nseveral times (useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228879,53 +228593,54 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND_SECTION_PARAMETERS",
+ "description": "The qm kind",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 439,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE",
+ "description": "List of atoms always in buffer region, non-adaptively, and any needed LINK sections",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_LINK",
+ "sub_section": "/packages/30/section_definitions/437",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE_QM_KIND",
+ "sub_section": "/packages/30/section_definitions/438",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 510,
+ "m_parent_index": 440,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND",
+ "description": "Information about the qm kind in the qm/mm scheme",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND_MM_INDEX",
+ "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated\nseveral times (useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228936,20 +228651,46 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND_SECTION_PARAMETERS",
+ "description": "The qm kind",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 441,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE",
+ "description": "List of atoms always in QM region, non-adaptively",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE_QM_KIND",
+ "sub_section": "/packages/30/section_definitions/440",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 442,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO",
+ "description": "This section provides information about old force-mixing indices and labels, for restarts.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO_INDICES",
+ "description": "Indices of atoms in previous step QM regions.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228958,10 +228699,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO_LABELS",
+ "description": "Labels of atoms in previous step QM regions.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228972,17 +228713,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 511,
+ "m_parent_index": 443,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION",
- "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING",
+ "description": "This section enables and defines parameters for force-mixing based QM/MM, which actually does two conventional QM/MM calculations, on a small and a large QM region,\nand combines the MM forces from one and QM forces from the other to create a complete\nset of forces. Energy is not conserved (although the QM/MM energy from the large QM\nregion calculation is reported) so a proper thermostat (i.e. massive, and able to\nhandle dissipation, such as Adaptive Langevin (AD_LANGEVIN)) must be used. For some\npropagation algorithms (NVT and REFTRAJ MD ensembles) algorithm is adaptive,\nincluding molecules hysteretically based on their instantaneous distance from the core\nregion. Information on core/QM/buffer labels can be written in PDB file using\nMOTION&PRINT&FORCE_MIXING_LABELS. Will fail if calculation requires a meaningfull\nstress, or an energy that is consistent with the forces. For GEO_OPT this means only\nMOTION&GEO_OPT&TYPE CG, MOTION&GEO_OPT&CG&LINE_SEARCH&TYPE 2PNT, and\nMOTION&GEO_OPT&CG&LINE_SEARCH&2PNT&LINMIN_GRAD_ONLY T",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_ATOMS",
- "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_ADAPTIVE_EXCLUDE_MOLECULES",
+ "description": "List of molecule names to exclude from adaptive regions (e.g. big things like\nproteins)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -228993,8 +228734,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
- "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_EXTENDED_DELTA_CHARGE",
+ "description": "Additional net charge in extended region relative to core (core charge is\nspecified in DFT section, as usual for a convetional QM/MM calculation)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229005,39 +228746,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_MAX_N_QM",
+ "description": "Maximum number of QM atoms, for detection of runaway adaptive selection.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT",
- "sub_section": "/packages/28/section_definitions/510",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 512,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_MOMENTUM_CONSERVATION_REGION",
+ "description": "Region to apply correction force to for momentum conservation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_MOMENTUM_CONSERVATION_TYPE",
+ "description": "How to apply force to get momentum conservation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229046,10 +228780,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_EXTENDED_SEED_IS_ONLY_CORE_LIST",
+ "description": "Makes the extended QM zone be defined hysterestically by distance from QM core\nlist (i.e. atoms specified explicitly by user) instead of from full QM core\nregion (specified by user + hysteretic selection + unbreakable bonds)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229058,10 +228792,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_KIND_ELEMENT_MAPPING",
+ "description": "Mapping from elements to QM_KINDs for adaptively included atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229070,31 +228804,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_R_BUF",
+ "description": "Specify the inner and outer radii of buffer region. All atoms within this\ndistance (hysteretically) of any QM atoms will be buffer atoms in the force-\nmixing calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 513,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE",
- "description": "Section to define the distance of a point from a plane as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
- "description": "Specifies the atom/point index defining the point.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_R_CORE",
+ "description": "Specify the inner and outer radii of core QM region. All molecules with any atoms\nwithin this distance (hysteretically) of any atoms specified as QM in enclosing\nQM/MM section will be core QM atoms in the force-mixing calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229103,10 +228828,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
- "description": "Specifies the indexes of atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_R_QM",
+ "description": "Specify the inner and outer radii of QM dynamics region. All molecules with atoms\nwithin this distance (hysteretically) of any atoms in core will follow QM\ndynamics in the force-mixing calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229115,10 +228840,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_SECTION_PARAMETERS",
+ "description": "Enables force-mixing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229131,25 +228856,49 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/512",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_LINKS",
+ "sub_section": "/packages/30/section_definitions/434",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_BUFFER_NON_ADAPTIVE",
+ "sub_section": "/packages/30/section_definitions/439",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_QM_NON_ADAPTIVE",
+ "sub_section": "/packages/30/section_definitions/441",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING_RESTART_INFO",
+ "sub_section": "/packages/30/section_definitions/442",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 514,
+ "m_parent_index": 444,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE",
- "description": "Section to define the distance as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT",
+ "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the distance.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_ATOMS",
+ "description": "Defines the atomic kind involved in the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229160,39 +228909,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_AXIS",
- "description": "Define the axes along which the colvar should be evaluated",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_FUNCTION",
+ "description": "Specifies the functional form in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/509",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 515,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229201,10 +228931,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_RCUT",
+ "description": "Defines the cutoff parameter of the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229213,10 +228943,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229225,31 +228955,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 516,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS",
- "description": "Section to define the gyration radius as a collective variable.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_ATOMS",
- "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229258,41 +228979,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_KINDS",
- "description": "Specify alternatively kinds of atoms defining the gyration radius.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT",
- "sub_section": "/packages/28/section_definitions/515",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT_VARIABLES",
+ "description": "Defines the variable of the functional form.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 517,
+ "m_parent_index": 445,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN",
+ "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229303,8 +229026,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_DC",
+ "description": "Defines the DC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229315,8 +229038,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_D",
+ "description": "Defines the D parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229327,29 +229050,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_MC",
+ "description": "Defines the MC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 518,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP",
- "description": "Section to define the hbond wannier centre as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_M",
+ "description": "Defines the M parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229358,10 +229072,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_NPOINTS",
- "description": "The number of points in the path",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_RCUT",
+ "description": "Defines the cutoff parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229370,10 +229084,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229382,41 +229096,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_SHIFT",
- "description": "Parameter used for shifting each term in the sum",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT",
- "sub_section": "/packages/28/section_definitions/517",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN_VR0",
+ "description": "Defines the VR0 parameter of the Goodwin potential",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 519,
+ "m_parent_index": 446,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES",
+ "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229427,8 +229143,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_EPSILON",
+ "description": "Defines the EPSILON parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229439,8 +229155,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_RCUT",
+ "description": "Defines the cutoff parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229451,8 +229167,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_SIGMA",
+ "description": "Defines the SIGMA parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229463,17 +229203,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 520,
+ "m_parent_index": 447,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM",
- "description": "Section to define the formation of a hydronium as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS",
+ "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_HYDROGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229484,8 +229224,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_A",
+ "description": "Defines the A parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229496,8 +229236,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_B",
+ "description": "Defines the B parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229508,8 +229248,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_C",
+ "description": "Defines the C parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229520,8 +229260,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_PNH",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_RCUT",
+ "description": "Defines the cutoff parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229532,8 +229272,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_PNO",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229544,20 +229284,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_P",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 448,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT",
+ "description": "This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or\nalternatively ^, whereas symbols for brackets must be (). The function parser\nrecognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log,\nsqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC\nfunctions is CASE INsensitive.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_QNH",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_ATOMS",
+ "description": "Defines the atomic kind involved in the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229566,10 +229315,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_QNO",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_FUNCTION",
+ "description": "Specifies the functional form in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229578,10 +229327,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_Q",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229590,10 +229339,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_ROH",
- "description": "Specify the ROH parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_RCUT",
+ "description": "Defines the cutoff parameter of the generic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229602,41 +229351,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_ROO",
- "description": "Specify the ROO parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT",
- "sub_section": "/packages/28/section_definitions/519",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 521,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229645,10 +229375,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229657,10 +229387,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229669,10 +229399,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT_VARIABLES",
+ "description": "Defines the variable of the functional form.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229683,17 +229413,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 522,
+ "m_parent_index": 449,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION",
- "description": "Section to define the population of specie as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN",
+ "description": "This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229704,8 +229434,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_DC",
+ "description": "Defines the DC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229716,8 +229446,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_D",
+ "description": "Defines the D parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229728,8 +229458,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_MC",
+ "description": "Defines the MC parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229740,8 +229470,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_N0",
- "description": "Specify the n0 parameter that sets the coordination of the species.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_M",
+ "description": "Defines the M parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229752,8 +229482,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_RCUT",
+ "description": "Defines the cutoff parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229764,8 +229494,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229776,8 +229506,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229788,39 +229518,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_SIGMA",
- "description": "Specify the gaussian width of used to build the population istogram.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_VR0",
+ "description": "Defines the VR0 parameter of the Goodwin potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT",
- "sub_section": "/packages/28/section_definitions/521",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 523,
+ "m_parent_index": 450,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
+ "description": "This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/r)^6].",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229831,8 +229551,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_EPSILON",
+ "description": "Defines the EPSILON parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229843,8 +229563,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RCUT",
+ "description": "Defines the cutoff parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229855,29 +229575,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 524,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM",
- "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_ALPHA",
- "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229886,22 +229597,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_SIGMA",
+ "description": "Defines the SIGMA parameter of the LJ potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 451,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS",
+ "description": "This section specifies the input parameters for WILLIAMS potential type.Functional form: V(r) = A*EXP(-B*r) - C / r^6 .",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_ATOMS",
+ "description": "Defines the atomic kind involved in the nonbond potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229910,10 +229630,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_L",
- "description": "Specifies the L spherical harmonics from Ylm.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_A",
+ "description": "Defines the A parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229922,41 +229642,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_RCUT",
- "description": "Specifies the distance cutoff for neighbors.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_B",
+ "description": "Defines the B parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT",
- "sub_section": "/packages/28/section_definitions/523",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 525,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_C",
+ "description": "Defines the C parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229965,10 +229666,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_RCUT",
+ "description": "Defines the cutoff parameter of the Williams potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229977,10 +229678,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_RMAX",
+ "description": "Defines the upper bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -229989,10 +229690,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_RMIN",
+ "description": "Defines the lower bound of the potential. If not set the range is the full range\ngenerate by the spline",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230003,81 +229704,99 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 526,
+ "m_parent_index": 452,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING",
- "description": "Section to define general ring puckering collective variables.",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14",
+ "description": "This section specifies the input parameters for 1-4 NON-BONDED interactions.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GENPOT",
+ "sub_section": "/packages/30/section_definitions/448",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_COORDINATE",
- "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_GOODWIN",
+ "sub_section": "/packages/30/section_definitions/449",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT",
- "sub_section": "/packages/28/section_definitions/525",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES",
+ "sub_section": "/packages/30/section_definitions/450",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS",
+ "sub_section": "/packages/30/section_definitions/451",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 527,
+ "m_parent_index": 453,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD",
- "description": "The positions for RMSD used for restart",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED",
+ "description": "Specify information on the QM/MM non-bonded forcefield",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT",
+ "sub_section": "/packages/30/section_definitions/444",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GOODWIN",
+ "sub_section": "/packages/30/section_definitions/445",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES",
+ "sub_section": "/packages/30/section_definitions/446",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS",
+ "sub_section": "/packages/30/section_definitions/447",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 528,
+ "m_parent_index": 454,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME",
- "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD",
+ "description": "Specify information on the QM/MM forcefield",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCEFIELD_MULTIPLE_POTENTIAL",
+ "description": "Enables the possibility to define NONBONDED and NONBONDED14 as a sum of different\nkinds of potential. Useful for piecewise defined potentials.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230090,25 +229809,33 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD",
- "sub_section": "/packages/28/section_definitions/527",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14",
+ "sub_section": "/packages/30/section_definitions/452",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED",
+ "sub_section": "/packages/30/section_definitions/453",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 529,
+ "m_parent_index": 455,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD",
- "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_IMAGE_CHARGE",
+ "description": "Inclusion of polarization effects within the image charge approach for systems where QM molecules are physisorbed on e.g. metal surfaces described by MM. QM box size has\nto be equal to MM box size.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_ALIGN_FRAMES",
- "description": "Whether the reference frames should be aligned to minimize the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_DETERM_COEFF",
+ "description": "Specifies how the coefficients are determined.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230119,8 +229846,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_ATOMS",
- "description": "Specify indexes of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_EXT_POTENTIAL",
+ "description": "External potential applied to the metal electrode",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230131,8 +229858,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_SUBSET_TYPE",
- "description": "Define the subsytem used to compute the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_IMAGE_RESTART_FILE_NAME",
+ "description": "File name where to read the image matrix used as preconditioner in the iterative\nscheme",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230143,39 +229870,53 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_WEIGHTS",
- "description": "Specify weights of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_MM_ATOM_LIST",
+ "description": "List of MM atoms carrying an induced Gaussian charge. If this keyword is not\ngiven, all MM atoms will carry an image charge.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME",
- "sub_section": "/packages/28/section_definitions/528",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 530,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_RESTART_IMAGE_MATRIX",
+ "description": "Restart the image matrix. Useful when calculating coefficients iteratively (the\nimage matrix is used as preconditioner in that case)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_IMAGE_CHARGE_WIDTH",
+ "description": "Specifies the value of the width of the (induced) Gaussian charge distribution\ncarried by each MM atom.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 456,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230186,8 +229927,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230198,8 +229939,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230210,60 +229951,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 531,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION",
- "description": "Section to define the torsion as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the torsion.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT",
- "sub_section": "/packages/28/section_definitions/530",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 532,
+ "m_parent_index": 457,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED",
- "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS",
+ "description": "outputs a cube with the coefficents calculated for the spline interpolation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230274,8 +229996,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230286,8 +230008,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230298,8 +230020,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230310,32 +230032,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_VALUES",
- "description": "Defines the values of parameter of the functional form",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_VARIABLES",
- "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230346,34 +230044,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 533,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U",
- "description": "Section to define the energy as a generalized collective variable.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED",
- "sub_section": "/packages/28/section_definitions/532",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 534,
+ "m_parent_index": 458,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR",
+ "description": "kind of interpolation used between the multigrids",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230384,8 +230065,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230396,8 +230077,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230408,29 +230089,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_KIND",
+ "description": "the interpolator to use",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 535,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC",
- "description": "Section to define the hbond wannier centre as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230439,10 +230111,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INTERPOLATOR_SAFE_COMPUTATION",
+ "description": "if a non unrolled calculation is to be performed in parallel",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230455,25 +230139,33 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT",
- "sub_section": "/packages/28/section_definitions/534",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/456",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR_SPL_COEFFS",
+ "sub_section": "/packages/30/section_definitions/457",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 536,
+ "m_parent_index": 459,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE",
+ "description": "Specify information to add a classical charge before the QM/MM energies and forces evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_ALPHA",
+ "description": "Specifies the scaling factor that defines the movement along the defined direction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230484,8 +230176,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_ATOM_INDEX_1",
+ "description": "Specifies the index of the first atom defining the direction along which the atom\nwill be added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230496,8 +230188,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_ATOM_INDEX_2",
+ "description": "Specifies the index of the second atom defining the direction along which the\natom will be added",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230508,8 +230200,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_CHARGE",
+ "description": "Specifies the charge for the added source of QM/MM potential",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_CORR_RADIUS",
+ "description": "Specifies the correction radius used for the QM/MM electrostatic coupling for the\nadded source",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE_RADIUS",
+ "description": "Specifies the radius used for the QM/MM electrostatic coupling for the added\nsource",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230520,17 +230236,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 537,
+ "m_parent_index": 460,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG",
- "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE",
+ "description": "Specify information to move a classical charge before the QM/MM energies and forces evaluation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
- "description": "If enabled, the absolute position of the atoms will be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_ALPHA",
+ "description": "Specifies the scaling factor that defines the movement along the defined direction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230541,8 +230257,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/point.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_ATOM_INDEX_1",
+ "description": "Specifies the index of the MM atom involved in the QM/MM link to be moved",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230553,8 +230269,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_COMPONENT",
- "description": "Define the component of the position vector which will be used as a colvar.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_ATOM_INDEX_2",
+ "description": "Specifies the index of the second atom defining the direction along which the\natom will be moved",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230565,39 +230281,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_CORR_RADIUS",
+ "description": "Specifies the correction radius used for the QM/MM electrostatic coupling after\nmovement",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT",
- "sub_section": "/packages/28/section_definitions/536",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE_RADIUS",
+ "description": "Specifies the radius used for the QM/MM electrostatic coupling after movement",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 538,
+ "m_parent_index": 461,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK",
+ "description": "Specify information on the QM/MM link treatment",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_ALPHA_IMOMM",
+ "description": "Specifies the scaling factor to be used for projecting the forces on the capping\nhydrogen in the IMOMM QM/MM link scheme to the MM atom of the link. A good guess\ncan be derived from the bond distances of the forcefield: alpha = r_eq(QM-MM) /\nr_eq(QM-H).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230608,8 +230326,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_CORR_RADIUS",
+ "description": "Overwrite the specification of the correction radius only for the MM atom involved\nin the link.Default is to use the same correction radius as for the specified\ntype.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230620,8 +230338,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_FIST_SCALE_FACTOR",
+ "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword modifies the MM charge in FIST. The modified charge will be used then also\nfor the generation of the QM/MM potential. Default 1.0 i.e. no charge rescaling of\nthe MM atom of the QM/MM link bond.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230632,29 +230350,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_LINK_TYPE",
+ "description": "Specifies the method to use to treat the defined QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 539,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG",
- "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_ATOMS",
- "description": "Specifies the index of the atoms/points A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_MM_INDEX",
+ "description": "Specifies the index of the MM atom involved in the QM/MM link, Default hydrogen.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230663,10 +230372,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
- "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_QM_INDEX",
+ "description": "Specifies the index of the QM atom involved in the QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230675,10 +230384,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
- "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_QM_KIND",
+ "description": "Specifies the element of the QM capping atom involved in the QM/MM link",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230687,218 +230396,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_QMMM_SCALE_FACTOR",
+ "description": "Specifies the scaling factor for the MM charge involved in the link QM/MM. This\nkeyword affects only the QM/MM potential, it doesn't affect the electrostatic in\nthe classical part of the code. Default 1.0 i.e. no charge rescaling of the MM\natom of the QM/MM link bond.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT",
- "sub_section": "/packages/28/section_definitions/538",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_LINK_RADIUS",
+ "description": "Overwrite the specification of the radius only for the MM atom involved in the\nlink.Default is to use the same radius as for the specified type.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 540,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR",
- "description": "This section specifies the nature of the collective variables.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/500",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_ADD_MM_CHARGE",
+ "sub_section": "/packages/30/section_definitions/459",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE",
- "sub_section": "/packages/28/section_definitions/501",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION",
- "sub_section": "/packages/28/section_definitions/503",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COLVAR_FUNC_INFO",
- "sub_section": "/packages/28/section_definitions/504",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE",
- "sub_section": "/packages/28/section_definitions/506",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION",
- "sub_section": "/packages/28/section_definitions/508",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION",
- "sub_section": "/packages/28/section_definitions/511",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE",
- "sub_section": "/packages/28/section_definitions/513",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE",
- "sub_section": "/packages/28/section_definitions/514",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS",
- "sub_section": "/packages/28/section_definitions/516",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP",
- "sub_section": "/packages/28/section_definitions/518",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM",
- "sub_section": "/packages/28/section_definitions/520",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION",
- "sub_section": "/packages/28/section_definitions/522",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM",
- "sub_section": "/packages/28/section_definitions/524",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING",
- "sub_section": "/packages/28/section_definitions/526",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD",
- "sub_section": "/packages/28/section_definitions/529",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION",
- "sub_section": "/packages/28/section_definitions/531",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U",
- "sub_section": "/packages/28/section_definitions/533",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC",
- "sub_section": "/packages/28/section_definitions/535",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG",
- "sub_section": "/packages/28/section_definitions/537",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG",
- "sub_section": "/packages/28/section_definitions/539",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK_MOVE_MM_CHARGE",
+ "sub_section": "/packages/30/section_definitions/460",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 541,
+ "m_parent_index": 462,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR",
- "description": "Allows the possibility to combine several COLVARs into one COLVAR with a generic function.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_MM_KIND",
+ "description": "Information about the mm kind in the qm/mm scheme",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_DX",
- "description": "Parameter used for computing the derivative of the combination of COLVARs with the\nRidders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_KIND_CORR_RADIUS",
+ "description": "Specifies the correction radius of the atomic kinds The correction radius is\nconnected to the use of the compatibility keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230909,8 +230461,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_KIND_RADIUS",
+ "description": "Specifies the radius of the atomic kinds",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -230921,75 +230473,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_FUNCTION",
- "description": "Specifies the function used to combine different COLVARs into one.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_PARAMETERS",
- "description": "Defines the parameters of the functional form",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_VALUES",
- "description": "Defines the values of parameter of the functional form",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_VARIABLES",
- "description": "Specifies the name of the variable that parametrises the FUNCTION defining how\nCOLVARS should be combined. The matching follows the same order of the COLVARS\ndefinition in the input file.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_KIND_SECTION_PARAMETERS",
+ "description": "The MM kind",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR",
- "sub_section": "/packages/28/section_definitions/540",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 542,
+ "m_parent_index": 463,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE",
+ "description": "Controls the checking of the G-space term Spline Interpolation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231000,8 +230506,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231012,8 +230518,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231024,8 +230530,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231036,17 +230554,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 543,
+ "m_parent_index": 464,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE",
- "description": "Section to define the conditioned distance as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
- "description": "Specify indexes of atoms/points from which the distance is computed.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231057,8 +230575,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231069,8 +230587,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231081,8 +230599,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231093,8 +230611,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 465,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR",
+ "description": "controls the interpolation for the G-space term",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231103,10 +230642,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
- "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231115,10 +230654,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231127,10 +230666,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231139,10 +230678,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231155,25 +230694,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/542",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/464",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 544,
+ "m_parent_index": 466,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE",
+ "description": "Controls the checking of the G-space term Spline Interpolation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231184,8 +230723,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231196,8 +230735,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231208,8 +230747,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231220,17 +230771,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 545,
+ "m_parent_index": 467,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION",
- "description": "Section to define the coordination number as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231241,8 +230792,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ATOMS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231253,8 +230804,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231265,8 +230816,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231277,44 +230828,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_KINDS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ND_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 468,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR",
+ "description": "controls the interpolation for the G-space term",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231323,10 +230859,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_NN_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231335,10 +230871,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231347,10 +230883,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_R0_B",
- "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231359,10 +230895,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231375,25 +230911,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT",
- "sub_section": "/packages/28/section_definitions/544",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/467",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 546,
+ "m_parent_index": 469,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of basic information during the run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231404,8 +230940,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231416,8 +230952,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231428,8 +230964,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231440,17 +230988,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 547,
+ "m_parent_index": 470,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE",
+ "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. Switched on by default even if not explicitly\ngiven. Can be switched off if e.g. QM and MM box are of the same size.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_ANALYTICAL_GTERM",
+ "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231461,8 +231009,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_EWALD_PRECISION",
+ "description": "Precision achieved in the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231473,8 +231021,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_NGRIDS",
+ "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231485,74 +231033,67 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_RCUT",
+ "description": "Real space cutoff for the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 548,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
- "description": "Specifies the indexes of 3 atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_SECTION_PARAMETERS",
+ "description": "Defines the usage of the multipole section",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_CHECK_SPLINE",
+ "sub_section": "/packages/30/section_definitions/466",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
- "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/468",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
- "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/469",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 549,
+ "m_parent_index": 471,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES",
+ "description": "Enables the use of multipoles in the treatment of the electrostatics.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_EPS_POL",
+ "description": "Specify the rmsd threshold for the derivatives of the energy towards the Cartesian\ndipoles components",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231563,8 +231104,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
+ "description": "Specify the maximum number of iterations for induced dipoles",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231575,8 +231116,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
+ "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231587,85 +231128,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_POL_SCF",
+ "description": "Specify the method to obtain self consistent induced multipole moments.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 550,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE",
- "description": "This section defines the angle between two planes as a collective variables.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/548",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/549",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 551,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE",
- "description": "Section to define the angle as a collective variables.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the angle.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES_SECTION_PARAMETERS",
+ "description": "Controls the activation of the Multipoles",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT",
- "sub_section": "/packages/28/section_definitions/547",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 552,
+ "m_parent_index": 472,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID",
+ "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_DISTRIBUTION_LAYOUT",
+ "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231676,8 +231173,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
+ "description": "Parallelization strategy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231688,8 +231185,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_HALO_REDUCTION_FACTOR",
+ "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231700,53 +231197,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_LOCK_DISTRIBUTION",
+ "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 553,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION",
- "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P1_BOND1",
- "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P1_BOND2",
- "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P2_BOND1",
- "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_MAX_DISTRIBUTED_LEVEL",
+ "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231755,41 +231219,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P2_BOND2",
- "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT",
- "sub_section": "/packages/28/section_definitions/552",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 554,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COLVAR_FUNC_INFO",
- "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
- "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_MEMORY_FACTOR",
+ "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231800,17 +231233,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 555,
+ "m_parent_index": 473,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD",
+ "description": "Ewald parameters controlling electrostatic only for CLASSICAL MM.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_ALPHA",
+ "description": "alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended for small\nsystems is is alpha = 3.5 / r_cut. Tuning alpha, r_cut and gmax is needed to\nobtain O(N**1.5) scaling for ewald.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231821,8 +231254,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_EPSILON",
+ "description": "tolerance of gaussians for fft interpolation (PME only)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231833,8 +231266,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_EWALD_ACCURACY",
+ "description": "Expected accuracy in the Ewald sum. This number affects only the calculation of\nthe cutoff for the real-space term of the ewald summation (EWALD|PME|SPME) as well\nas the construction of the neighbor lists (if the cutoff for non-bonded terms is\nsmaller than the value employed to compute the EWALD real-space term). This\nkeyword has no effect on the reciprocal space term (which can be tuned\nindependently).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231845,29 +231278,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 556,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE",
- "description": "Section to define the conditioned distance as a collective variable.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
- "description": "Specify indexes of atoms/points from which the distance is computed.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_EWALD_TYPE",
+ "description": "The type of ewald you want to perform.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231876,10 +231288,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_GMAX",
+ "description": "number of grid points (SPME and EWALD). If a single number is specified,the same\nnumber of points is used for all three directions on the grid.If three numbers are\ngiven, each direction can have a different number of points.The number of points\nneeds to be FFTable (which depends on the library used) and odd for EWALD.The\noptimal number depends e.g. on alpha and the size of the cell. 1 point per\nAngstrom is common.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231888,10 +231300,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_NS_MAX",
+ "description": "number of grid points on small mesh (PME only), should be odd.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231900,10 +231312,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_O_SPLINE",
+ "description": "order of the beta-Euler spline (SPME only)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231912,46 +231324,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RCUT",
+ "description": "Explicitly provide the real-space cutoff of the ewald summation (EWALD|PME|SPME).\nIf present, overwrites the estimate of EWALD_ACCURACY and may affect the\nconstruction of the neighbor lists for non-bonded terms (in FIST), if the value\nspecified is larger than the cutoff for non-bonded interactions.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
- "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_MULTIPOLES",
+ "sub_section": "/packages/30/section_definitions/471",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD_RS_GRID",
+ "sub_section": "/packages/30/section_definitions/472",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 474,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT",
+ "description": "Sets up parameters of Martyna-Tuckerman poisson solver. Note that exact results are only guaranteed if the unit cell is twice as large as charge density (and serious\nartefacts can result if the cell is much smaller).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT_ALPHA",
+ "description": "Convergence parameter ALPHA*RMIN. Default value 7.0",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -231960,41 +231375,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT_REL_CUTOFF",
+ "description": "Specify the multiplicative factor for the CUTOFF keyword in MULTI_GRID section.\nThe result gives the cutoff at which the 1/r non-periodic FFT3D is\nevaluated.Default is 2.0",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/555",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 557,
+ "m_parent_index": 475,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE",
+ "description": "Controls the checking of the G-space term Spline Interpolation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232005,8 +231410,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232017,8 +231422,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232029,8 +231434,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232041,17 +231458,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 558,
+ "m_parent_index": 476,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION",
- "description": "Section to define the coordination number as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "description": "if convergence information about the linear solver of the spline methods should be printed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232062,8 +231479,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ATOMS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232074,8 +231491,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232086,8 +231503,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232098,44 +231515,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_KINDS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ND_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 477,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR",
+ "description": "controls the interpolation for the G-space term",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_AINT_PRECOND",
+ "description": "the approximate inverse to use to get the starting point for the linear solver of\nthe spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232144,10 +231546,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_NN_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_EPS_R",
+ "description": "accuracy on the residual for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232156,10 +231558,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_EPS_X",
+ "description": "accuracy on the solution for spline3 the interpolators",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232168,10 +231570,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_R0_B",
- "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_MAX_ITER",
+ "description": "the maximum number of iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232180,10 +231582,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_PRECOND",
+ "description": "The preconditioner used for the linear solver of the spline3 methods",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232196,25 +231598,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT",
- "sub_section": "/packages/28/section_definitions/557",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
+ "sub_section": "/packages/30/section_definitions/476",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 559,
+ "m_parent_index": 478,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
+ "description": "Controls the printing of basic information during the run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232225,8 +231627,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232237,8 +231639,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232249,8 +231651,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232261,17 +231675,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 560,
+ "m_parent_index": 479,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE",
+ "description": "This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_ANALYTICAL_GTERM",
+ "description": "Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232282,8 +231696,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_EWALD_PRECISION",
+ "description": "Precision achieved in the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232294,8 +231708,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_NGRIDS",
+ "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232306,41 +231720,76 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_RCUT",
+ "description": "Real space cutoff for the Ewald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_CHECK_SPLINE",
+ "sub_section": "/packages/30/section_definitions/475",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/477",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/478",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 561,
+ "m_parent_index": 480,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION",
- "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_WAVELET",
+ "description": "Sets up parameters of wavelet based poisson solver.This solver allows for non- periodic (PERIODIC NONE) boundary conditions and slab-boundary conditions (but only\nPERIODIC XZ).It does not require very large unit cells, only that the density goes to\nzero on the faces of the cell.The use of PREFERRED_FFT_LIBRARY FFTSG is required",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_ATOMS",
- "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_WAVELET_SCF_TYPE",
+ "description": "Type of scaling function used in the wavelet approach, the total energy depends on\nthis choice,and the convergence with respect to cutoff depends on the selected\nscaling functions.Possible values are 8,14,16,20,24,30,40,50,60,100",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 481,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON",
+ "description": "Sets up the poisson resolutor.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
- "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_PERIODIC",
+ "description": "Specify the directions on wich apply PBC. Important notice, this only applies to\nthe electrostatics. See the CELL section to specify the periodicity used for e.g.\nthe pair lists. Typically the settings should be the same.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232349,10 +231798,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_POISSON_SOLVER",
+ "description": "Specify which kind of solver to use to solve the Poisson equation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232365,82 +231814,49 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
- "sub_section": "/packages/28/section_definitions/560",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_EWALD",
+ "sub_section": "/packages/30/section_definitions/473",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 562,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MT",
+ "sub_section": "/packages/30/section_definitions/474",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE",
+ "sub_section": "/packages/30/section_definitions/479",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_WAVELET",
+ "sub_section": "/packages/30/section_definitions/480",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 563,
+ "m_parent_index": 482,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE",
- "description": "Section to define the distance of a point from a plane as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC",
+ "description": "Specify parameters for QM/MM periodic boundary conditions calculations",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
- "description": "Specifies the atom/point index defining the point.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_GMAX",
+ "description": "Specifies the maximum value of G in the reciprocal space over which perform the\nEwald sum.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232451,8 +231867,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
- "description": "Specifies the indexes of atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_NGRIDS",
+ "description": "Specifies the number of grid points used for the Interpolation of the G-space term",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232463,8 +231879,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PERIODIC_REPLICA",
+ "description": "Specifies the number of replica to take into consideration for the real part of\nthe calculation. Default is letting the qmmm module decide how many replica you\nreally need.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232477,25 +231893,49 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/562",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_CHECK_SPLINE",
+ "sub_section": "/packages/30/section_definitions/463",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/465",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_MULTIPOLE",
+ "sub_section": "/packages/30/section_definitions/470",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON",
+ "sub_section": "/packages/30/section_definitions/481",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 564,
+ "m_parent_index": 483,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE",
- "description": "Section to define the distance as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_QM_KIND",
+ "description": "Information about the qm kind in the qm/mm scheme",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the distance.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_QM_KIND_MM_INDEX",
+ "description": "The indexes of the mm atoms that have this kind. This keyword can be repeated\nseveral times (useful if you have to specify many indexes).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232506,39 +231946,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_AXIS",
- "description": "Define the axes along which the colvar should be evaluated",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_QM_KIND_SECTION_PARAMETERS",
+ "description": "The qm kind",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/559",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 565,
+ "m_parent_index": 484,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_WALLS",
+ "description": "Enables Walls for the QM box. This can be used to avoid that QM atoms move out of the QM box.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_WALLS_K",
+ "description": "Specify the value of the the force constant for the quadratic wall",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232549,8 +231979,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_WALLS_TYPE",
+ "description": "Specifies the type of wall",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232561,20 +231991,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_WALLS_WALL_SKIN",
+ "description": "Specify the value of the skin of the Wall in each dimension. The wall's effect is\nfelt when atoms fall within the skin of the Wall.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232585,17 +232003,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 566,
+ "m_parent_index": 485,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS",
- "description": "Section to define the gyration radius as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM",
+ "description": "Input for QM/MM calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_ATOMS",
- "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CENTER_GRID",
+ "description": "This keyword specifies whether the QM system is centered in units of the grid\nspacing.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232606,39 +232024,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_KINDS",
- "description": "Specify alternatively kinds of atoms defining the gyration radius.",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CENTER_TYPE",
+ "description": "How to do the centering",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT",
- "sub_section": "/packages/28/section_definitions/565",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 567,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_CENTER",
+ "description": "This keyword sets when the qm system is automatically centered. Default is\nEVERY_STEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232647,10 +232046,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_DELTA_CHARGE",
+ "description": "Additional net charge relative to that specified in DFT section. Used\nautomatically by force mixing",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232659,10 +232058,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_E_COUPL",
+ "description": "Specifies the type of the QM - MM electrostatic coupling.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232671,31 +232070,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_EPS_MM_RSPACE",
+ "description": "Set the threshold for the collocation of the GEEP gaussian functions.this keyword\naffects only the GAUSS E_COUPLING.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 568,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP",
- "description": "Section to define the hbond wannier centre as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_INITIAL_TRANSLATION_VECTOR",
+ "description": "This keyword specify the initial translation vector to be applied to the system.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232704,10 +232094,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_NPOINTS",
- "description": "The number of points in the path",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_MM_POTENTIAL_FILE_NAME",
+ "description": "Name of the file containing the potential expansion in gaussians. See the\nUSE_GEEP_LIB keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232716,10 +232106,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_NOCOMPATIBILITY",
+ "description": "This keyword disables the compatibility of QM/MM potential between CPMD and CP2K\nimplementations. The compatibility is achieved using an MM potential of the form:\nErf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .This keyword has effect only\nselecting GAUSS E_COUPLING type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232728,41 +232118,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_SHIFT",
- "description": "Parameter used for shifting each term in the sum",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_PARALLEL_SCHEME",
+ "description": "Chooses the parallel_scheme for the long range Potential",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT",
- "sub_section": "/packages/28/section_definitions/567",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 569,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_SPHERICAL_CUTOFF",
+ "description": "Set the spherical cutoff for the QMMM electrostatic interaction. This acts like a\ncharge multiplicative factor dependent on cutoff. For MM atoms farther than the\nSPHERICAL_CUTOFF(1) their charge is zero. The switch is performed with a smooth\nfunction: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). Two values\nare required: the first one is the distance cutoff. The second one controls the\nstiffness of the smoothing.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232771,34 +232142,113 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_QMMM_USE_GEEP_LIB",
+ "description": "This keyword enables the use of the internal GEEP library to generate the gaussian\nexpansion of the MM potential. Using this keyword there's no need to provide the\nMM_POTENTIAL_FILENAME. It expects a number from 2 to 15 (the number of gaussian\nfuntions to be used in the expansion.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_CELL",
+ "sub_section": "/packages/30/section_definitions/430",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCE_MIXING",
+ "sub_section": "/packages/30/section_definitions/443",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD",
+ "sub_section": "/packages/30/section_definitions/454",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_IMAGE_CHARGE",
+ "sub_section": "/packages/30/section_definitions/455",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_INTERPOLATOR",
+ "sub_section": "/packages/30/section_definitions/458",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_LINK",
+ "sub_section": "/packages/30/section_definitions/461",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_MM_KIND",
+ "sub_section": "/packages/30/section_definitions/462",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC",
+ "sub_section": "/packages/30/section_definitions/482",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_QM_KIND",
+ "sub_section": "/packages/30/section_definitions/483",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_WALLS",
+ "sub_section": "/packages/30/section_definitions/484",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 486,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_RESCALE_FORCES",
+ "description": "Section controlling the rescaling of forces. Useful when starting from quite bad geometries with unphysically large forces.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_RESCALE_FORCES_MAX_FORCE",
+ "description": "Specify the Maximum Values of the force. If the force of one atom exceed this\nvalue it's rescaled to the MAX_FORCE value.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232809,17 +232259,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 570,
+ "m_parent_index": 487,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM",
- "description": "Section to define the formation of a hydronium as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF",
+ "description": "Input parameters needed to set up the CELL_REF.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_HYDROGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_ABC",
+ "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232830,8 +232280,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_ALPHA_BETA_GAMMA",
+ "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232842,8 +232292,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_A",
+ "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232854,8 +232304,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_B",
+ "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232866,8 +232316,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_PNH",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_CELL_FILE_FORMAT",
+ "description": "Specify the format of the cell file (if used)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232878,8 +232328,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_PNO",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_CELL_FILE_NAME",
+ "description": "Possibility to read the cell from an external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232890,8 +232340,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_P",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_C",
+ "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232902,8 +232352,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_QNH",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_MULTIPLE_UNIT_CELL",
+ "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232914,8 +232364,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_QNO",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_PERIODIC",
+ "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232926,63 +232376,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_Q",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_ROH",
- "description": "Specify the ROH parameter in the coordination function.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_ROO",
- "description": "Specify the ROO parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF_SYMMETRY",
+ "description": "Imposes an initial cell symmetry.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT",
- "sub_section": "/packages/28/section_definitions/569",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 571,
+ "m_parent_index": 488,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL",
+ "description": "Input parameters needed to set up the CELL.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_ABC",
+ "description": "Specify the lengths of the cell vectors A, B, and C, which defines the diagonal\nelements of h matrix for an orthorhombic cell. For non-orthorhombic cells it is\npossible either to specify the angles ALPHA, BETA, GAMMA via ALPHA_BETA_GAMMA\nkeyword or alternatively use the keywords A, B, and C. The convention is that A\nlies along the X-axis, B is in the XY plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -232993,8 +232409,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_ALPHA_BETA_GAMMA",
+ "description": "Specify the angles between the vectors A, B and C when using the ABC keyword. The\nconvention is that A lies along the X-axis, B is in the XY plane. ALPHA is the\nangle between B and C, BETA is the angle between A and C and GAMMA the angle\nbetween A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233005,8 +232421,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_A",
+ "description": "Specify the Cartesian components for the cell vector A. This defines the first\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233017,53 +232433,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 572,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION",
- "description": "Section to define the population of specie as a collective variable.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_B",
+ "description": "Specify the Cartesian components for the cell vector B. This defines the second\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233072,10 +232443,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_FILE_FORMAT",
+ "description": "Specify the format of the cell file (if used)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233084,10 +232455,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_N0",
- "description": "Specify the n0 parameter that sets the coordination of the species.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_CELL_FILE_NAME",
+ "description": "Possibility to read the cell from an external file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233096,10 +232467,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_C",
+ "description": "Specify the Cartesian components for the cell vector C. This defines the third\ncolumn of the h matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233108,10 +232479,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_MULTIPLE_UNIT_CELL",
+ "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the CELL specification. The\nsame keyword in SUBSYS%TOPOLOGY%MULTIPLE_UNIT_CELL should be modified in order to\naffect the coordinates specification.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233120,10 +232491,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_PERIODIC",
+ "description": "Specify the directions for which periodic boundary conditions (PBC) will be\napplied. Important notice: This applies to the generation of the pair lists as\nwell as to the application of the PBCs to positions. See the POISSON section to\nspecify the periodicity used for the electrostatics. Typically the settings should\nbe the same.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233132,10 +232503,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_SIGMA",
- "description": "Specify the gaussian width of used to build the population istogram.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CELL_SYMMETRY",
+ "description": "Imposes an initial cell symmetry.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233148,24 +232519,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT",
- "sub_section": "/packages/28/section_definitions/571",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL_CELL_REF",
+ "sub_section": "/packages/30/section_definitions/487",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 573,
+ "m_parent_index": 489,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -233177,7 +232548,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -233189,7 +232560,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -233201,7 +232572,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -233213,17 +232584,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 574,
+ "m_parent_index": 490,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM",
- "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_ALPHA",
- "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
+ "description": "Specifies the indexes of 3 atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233234,8 +232605,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
+ "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233246,62 +232617,28 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_L",
- "description": "Specifies the L spherical harmonics from Ylm.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_RCUT",
- "description": "Specifies the distance cutoff for neighbors.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
+ "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT",
- "sub_section": "/packages/28/section_definitions/573",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 575,
+ "m_parent_index": 491,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -233313,7 +232650,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -233325,7 +232662,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -233337,7 +232674,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -233349,81 +232686,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 576,
+ "m_parent_index": 492,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING",
- "description": "Section to define general ring puckering collective variables.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_COORDINATE",
- "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE",
+ "description": "This section defines the angle between two planes as a collective variables.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT",
- "sub_section": "/packages/28/section_definitions/575",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/490",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 577,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD",
- "description": "The positions for RMSD used for restart",
- "quantities": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/491",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 578,
+ "m_parent_index": 493,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME",
- "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE",
+ "description": "Section to define the angle as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the angle.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233436,25 +232734,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD",
- "sub_section": "/packages/28/section_definitions/577",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_POINT",
+ "sub_section": "/packages/30/section_definitions/489",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 579,
+ "m_parent_index": 494,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD",
- "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_ALIGN_FRAMES",
- "description": "Whether the reference frames should be aligned to minimize the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233465,8 +232763,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_ATOMS",
- "description": "Specify indexes of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233477,8 +232775,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_SUBSET_TYPE",
- "description": "Define the subsytem used to compute the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233489,39 +232787,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_WEIGHTS",
- "description": "Specify weights of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME",
- "sub_section": "/packages/28/section_definitions/578",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 580,
+ "m_parent_index": 495,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION",
+ "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P1_BOND1",
+ "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233532,8 +232820,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P1_BOND2",
+ "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233544,8 +232832,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P2_BOND1",
+ "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233556,60 +232844,60 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_P2_BOND2",
+ "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION_POINT",
+ "sub_section": "/packages/30/section_definitions/494",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 581,
+ "m_parent_index": 496,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION",
- "description": "Section to define the torsion as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COLVAR_FUNC_INFO",
+ "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the torsion.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
+ "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT",
- "sub_section": "/packages/28/section_definitions/580",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 582,
+ "m_parent_index": 497,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED",
- "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233620,8 +232908,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233632,8 +232920,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233644,20 +232932,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 498,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
+ "description": "Specifies the indexes of 3 atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233666,10 +232963,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
+ "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233678,10 +232975,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_VARIABLES",
- "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
+ "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233692,33 +232989,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 583,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U",
- "description": "Section to define the energy as a generalized collective variable.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED",
- "sub_section": "/packages/28/section_definitions/582",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 584,
+ "m_parent_index": 499,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -233730,7 +233010,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -233742,7 +233022,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -233754,7 +233034,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -233766,29 +233046,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 585,
+ "m_parent_index": 500,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC",
- "description": "Section to define the hbond wannier centre as a collective variables.",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE",
+ "description": "This section defines the angle between two planes as a collective variables.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/498",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/499",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 501,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE",
+ "description": "Section to define the angle as a collective variables.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the angle.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233801,24 +233094,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT",
- "sub_section": "/packages/28/section_definitions/584",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT",
+ "sub_section": "/packages/30/section_definitions/497",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 586,
+ "m_parent_index": 502,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -233830,7 +233123,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -233842,7 +233135,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -233854,7 +233147,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -233866,17 +233159,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 587,
+ "m_parent_index": 503,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG",
- "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION",
+ "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
- "description": "If enabled, the absolute position of the atoms will be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P1_BOND1",
+ "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233887,8 +233180,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/point.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P1_BOND2",
+ "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233899,8 +233192,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_COMPONENT",
- "description": "Define the component of the position vector which will be used as a colvar.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P2_BOND1",
+ "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233911,8 +233204,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_P2_BOND2",
+ "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -233925,24 +233218,45 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT",
- "sub_section": "/packages/28/section_definitions/586",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION_POINT",
+ "sub_section": "/packages/30/section_definitions/502",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 588,
+ "m_parent_index": 504,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COLVAR_FUNC_INFO",
+ "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
+ "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 505,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -233954,7 +233268,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -233966,7 +233280,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -233978,7 +233292,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -233990,17 +233304,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 589,
+ "m_parent_index": 506,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG",
- "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE",
+ "description": "Section to define the conditioned distance as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_ATOMS",
- "description": "Specifies the index of the atoms/points A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
+ "description": "Specify indexes of atoms/points from which the distance is computed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234011,8 +233325,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
- "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234023,8 +233337,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
- "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234035,237 +233349,68 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
- "sub_section": "/packages/28/section_definitions/588",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 590,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR",
- "description": "This section specifies the nature of the collective variables.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/550",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE",
- "sub_section": "/packages/28/section_definitions/551",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION",
- "sub_section": "/packages/28/section_definitions/553",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COLVAR_FUNC_INFO",
- "sub_section": "/packages/28/section_definitions/554",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE",
- "sub_section": "/packages/28/section_definitions/556",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION",
- "sub_section": "/packages/28/section_definitions/558",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
+ "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION",
- "sub_section": "/packages/28/section_definitions/561",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE",
- "sub_section": "/packages/28/section_definitions/563",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE",
- "sub_section": "/packages/28/section_definitions/564",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS",
- "sub_section": "/packages/28/section_definitions/566",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP",
- "sub_section": "/packages/28/section_definitions/568",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM",
- "sub_section": "/packages/28/section_definitions/570",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION",
- "sub_section": "/packages/28/section_definitions/572",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM",
- "sub_section": "/packages/28/section_definitions/574",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING",
- "sub_section": "/packages/28/section_definitions/576",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD",
- "sub_section": "/packages/28/section_definitions/579",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION",
- "sub_section": "/packages/28/section_definitions/581",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U",
- "sub_section": "/packages/28/section_definitions/583",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC",
- "sub_section": "/packages/28/section_definitions/585",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG",
- "sub_section": "/packages/28/section_definitions/587",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG",
- "sub_section": "/packages/28/section_definitions/589",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 591,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD",
- "description": "The positions for RMSD used for restart",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 592,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME",
- "description": "Specify coordinates of the frame",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234278,25 +233423,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD",
- "sub_section": "/packages/28/section_definitions/591",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/505",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 593,
+ "m_parent_index": 507,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP",
- "description": "Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR\nhas to be specified again in the same order as they are in the input.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234307,8 +233452,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234319,8 +233464,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234331,20 +233476,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_GRID_SPACING",
- "description": "Distance between two gridpoints for the grid on the COLVAR",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 508,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION",
+ "description": "Section to define the coordination number as a collective variable.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234353,10 +233507,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_RANGE",
- "description": "The range of of the grid of the COLVAR.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ATOMS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234365,31 +233519,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 594,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH",
- "description": "Section defining the distance from a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space equidistant to\nthe reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates.\nFor the details of the function see cited literature.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_ALIGN_FRAMES",
- "description": "Whether the reference frames should be aligned to minimize the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234398,10 +233531,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_ATOMS",
- "description": "Specify indexes of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234410,10 +233543,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_DISTANCES_RMSD",
- "description": "Settings for DISTANCES_RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_KINDS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234422,10 +233555,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FUNCTION",
- "description": "Specifies the ith element of the vector valued function that defines the reaction\npath. This keyword needs to repeat exactly Q times, and the order must match the\norder of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be\nused as the target of a constraint.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234434,10 +233567,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_LAMBDA",
- "description": "Specifies the exponent of the Gaussian used in the integral representation of the\ncolvar.The shape of the space orthogonal to the reaction path is defined by this\nchoice. In the limit of large values, it is given by the plane orthogonal to the\npath.In practice, modest values are required for stable numerical integration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ND_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234446,10 +233579,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_RANGE",
- "description": "The range of VARIABLE used for the parametrisation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234458,10 +233591,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_RMSD",
- "description": "Settings for RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_NN_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234470,10 +233603,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_STEP_SIZE",
- "description": "Step size in the numerical integration, a few thousand points are common, and the\nproper number also depends on LAMBDA.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234482,10 +233615,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_SUBSET_TYPE",
- "description": "Define the subsytem used to compute the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_R0_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234494,10 +233627,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_VARIABLE",
- "description": "Specifies the name of the variable that parametrises the FUNCTION defining the\nreaction path.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -234510,40 +233643,81 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR",
- "sub_section": "/packages/28/section_definitions/590",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION_POINT",
+ "sub_section": "/packages/30/section_definitions/507",
"repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 509,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME",
- "sub_section": "/packages/28/section_definitions/592",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP",
- "sub_section": "/packages/28/section_definitions/593",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 595,
+ "m_parent_index": 510,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -234555,7 +233729,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -234567,7 +233741,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -234579,7 +233753,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -234591,16 +233765,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 596,
+ "m_parent_index": 511,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION",
"description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_ATOMS",
"description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
"type": {
"type_kind": "python",
@@ -234612,7 +233786,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
"description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
"type": {
"type_kind": "python",
@@ -234624,7 +233798,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_PBC",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_PBC",
"description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
@@ -234638,24 +233812,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT",
- "sub_section": "/packages/28/section_definitions/595",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION_POINT",
+ "sub_section": "/packages/30/section_definitions/510",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 597,
+ "m_parent_index": 512,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -234667,7 +233841,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -234679,7 +233853,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -234691,7 +233865,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -234703,16 +233877,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 598,
+ "m_parent_index": 513,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE",
"description": "Section to define the distance of a point from a plane as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
"description": "Specifies the atom/point index defining the point.",
"type": {
"type_kind": "python",
@@ -234724,7 +233898,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
"description": "Specifies the indexes of atoms/points defining the plane.",
"type": {
"type_kind": "python",
@@ -234736,7 +233910,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_PBC",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_PBC",
"description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
@@ -234750,24 +233924,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/597",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/512",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 599,
+ "m_parent_index": 514,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE",
"description": "Section to define the distance as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_ATOMS",
"description": "Specifies the indexes of atoms/points defining the distance.",
"type": {
"type_kind": "python",
@@ -234779,7 +233953,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_AXIS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_AXIS",
"description": "Define the axes along which the colvar should be evaluated",
"type": {
"type_kind": "python",
@@ -234793,24 +233967,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/546",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/509",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 600,
+ "m_parent_index": 515,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -234822,7 +233996,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -234834,7 +234008,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -234846,7 +234020,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -234858,16 +234032,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 601,
+ "m_parent_index": 516,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS",
"description": "Section to define the gyration radius as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_ATOMS",
"description": "Specify indexes of atoms/points defyining the gyration radius variable.",
"type": {
"type_kind": "python",
@@ -234879,7 +234053,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_KINDS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_KINDS",
"description": "Specify alternatively kinds of atoms defining the gyration radius.",
"type": {
"type_kind": "python",
@@ -234893,24 +234067,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT",
- "sub_section": "/packages/28/section_definitions/600",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS_POINT",
+ "sub_section": "/packages/30/section_definitions/515",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 602,
+ "m_parent_index": 517,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -234922,7 +234096,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -234934,7 +234108,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -234946,7 +234120,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -234958,16 +234132,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 603,
+ "m_parent_index": 518,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP",
"description": "Section to define the hbond wannier centre as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_ATOMS",
"description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
@@ -234979,7 +234153,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_NPOINTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_NPOINTS",
"description": "The number of points in the path",
"type": {
"type_kind": "python",
@@ -234991,7 +234165,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_RCUT",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_RCUT",
"description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
@@ -235003,7 +234177,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_SHIFT",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_SHIFT",
"description": "Parameter used for shifting each term in the sum",
"type": {
"type_kind": "python",
@@ -235017,24 +234191,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT",
- "sub_section": "/packages/28/section_definitions/602",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP_POINT",
+ "sub_section": "/packages/30/section_definitions/517",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 604,
+ "m_parent_index": 519,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -235046,7 +234220,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -235058,7 +234232,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -235070,7 +234244,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -235082,16 +234256,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 605,
+ "m_parent_index": 520,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM",
"description": "Section to define the formation of a hydronium as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_HYDROGENS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_HYDROGENS",
"description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235103,7 +234277,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_LAMBDA",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_LAMBDA",
"description": "Specify the LAMBDA parameter in the hydronium function.",
"type": {
"type_kind": "python",
@@ -235115,7 +234289,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_NH",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_NH",
"description": "Specify the NH parameter in the hydronium function.",
"type": {
"type_kind": "python",
@@ -235127,7 +234301,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_OXYGENS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_OXYGENS",
"description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235139,7 +234313,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_PNH",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_PNH",
"description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235151,7 +234325,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_PNO",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_PNO",
"description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235163,7 +234337,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_P",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_P",
"description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235175,7 +234349,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_QNH",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_QNH",
"description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235187,7 +234361,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_QNO",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_QNO",
"description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235199,7 +234373,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_Q",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_Q",
"description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235211,7 +234385,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_ROH",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_ROH",
"description": "Specify the ROH parameter in the coordination function.",
"type": {
"type_kind": "python",
@@ -235223,7 +234397,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_ROO",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_ROO",
"description": "Specify the ROO parameter in the coordination function.",
"type": {
"type_kind": "python",
@@ -235237,24 +234411,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT",
- "sub_section": "/packages/28/section_definitions/604",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT",
+ "sub_section": "/packages/30/section_definitions/519",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 606,
+ "m_parent_index": 521,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -235266,7 +234440,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -235278,7 +234452,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -235290,7 +234464,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -235302,16 +234476,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 607,
+ "m_parent_index": 522,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION",
"description": "Section to define the population of specie as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_ATOMS_FROM",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_ATOMS_FROM",
"description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235323,7 +234497,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_ATOMS_TO",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_ATOMS_TO",
"description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235335,7 +234509,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_KINDS_FROM",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_KINDS_FROM",
"description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235347,7 +234521,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_KINDS_TO",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_KINDS_TO",
"description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235359,7 +234533,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_N0",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_N0",
"description": "Specify the n0 parameter that sets the coordination of the species.",
"type": {
"type_kind": "python",
@@ -235371,7 +234545,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_ND",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_ND",
"description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235383,7 +234557,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_NN",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_NN",
"description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -235395,7 +234569,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_R0",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_R0",
"description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
@@ -235407,7 +234581,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_SIGMA",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_SIGMA",
"description": "Specify the gaussian width of used to build the population istogram.",
"type": {
"type_kind": "python",
@@ -235421,24 +234595,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT",
- "sub_section": "/packages/28/section_definitions/606",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION_POINT",
+ "sub_section": "/packages/30/section_definitions/521",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 608,
+ "m_parent_index": 523,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -235450,7 +234624,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -235462,7 +234636,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -235474,7 +234648,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -235486,16 +234660,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 609,
+ "m_parent_index": 524,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM",
"description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_ALPHA",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_ALPHA",
"description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
"type": {
"type_kind": "python",
@@ -235507,7 +234681,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_ATOMS_FROM",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_ATOMS_FROM",
"description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235519,7 +234693,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_ATOMS_TO",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_ATOMS_TO",
"description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
@@ -235531,7 +234705,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_L",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_L",
"description": "Specifies the L spherical harmonics from Ylm.",
"type": {
"type_kind": "python",
@@ -235543,7 +234717,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_RCUT",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_RCUT",
"description": "Specifies the distance cutoff for neighbors.",
"type": {
"type_kind": "python",
@@ -235557,24 +234731,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT",
- "sub_section": "/packages/28/section_definitions/608",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM_POINT",
+ "sub_section": "/packages/30/section_definitions/523",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 610,
+ "m_parent_index": 525,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -235586,7 +234760,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -235598,7 +234772,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -235610,7 +234784,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -235622,17 +234796,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 611,
+ "m_parent_index": 526,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING",
+ "description": "Section to define general ring puckering collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
- "description": "Specifies the indexes of 3 atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235643,77 +234817,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
- "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_COORDINATE",
+ "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
- "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING_POINT",
+ "sub_section": "/packages/30/section_definitions/525",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 612,
+ "m_parent_index": 527,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD",
+ "description": "The positions for RMSD used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235724,42 +234860,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 613,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE",
- "description": "This section defines the angle between two planes as a collective variables.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/611",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/612",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 614,
+ "m_parent_index": 528,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE",
- "description": "Section to define the angle as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME",
+ "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the angle.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235772,25 +234883,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT",
- "sub_section": "/packages/28/section_definitions/610",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME_COORD",
+ "sub_section": "/packages/30/section_definitions/527",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 615,
+ "m_parent_index": 529,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD",
+ "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_ALIGN_FRAMES",
+ "description": "Whether the reference frames should be aligned to minimize the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235801,8 +234912,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_ATOMS",
+ "description": "Specify indexes of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235813,8 +234924,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_SUBSET_TYPE",
+ "description": "Define the subsytem used to compute the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235825,29 +234936,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_WEIGHTS",
+ "description": "Specify weights of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD_FRAME",
+ "sub_section": "/packages/30/section_definitions/528",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 616,
+ "m_parent_index": 530,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION",
- "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P1_BOND1",
- "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235858,8 +234979,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P1_BOND2",
- "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235870,8 +234991,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P2_BOND1",
- "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -235882,117 +235003,60 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P2_BOND2",
- "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT",
- "sub_section": "/packages/28/section_definitions/615",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 617,
+ "m_parent_index": 531,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COLVAR_FUNC_INFO",
- "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION",
+ "description": "Section to define the torsion as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
- "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the torsion.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 618,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION_POINT",
+ "sub_section": "/packages/30/section_definitions/530",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 619,
+ "m_parent_index": 532,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE",
- "description": "Section to define the conditioned distance as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED",
+ "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
- "description": "Specify indexes of atoms/points from which the distance is computed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236003,8 +235067,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_ENERGY_FUNCTION",
+ "description": "Specifies the functional form of the collective variable in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236015,8 +235079,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236027,8 +235091,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236039,8 +235103,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236051,8 +235115,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
- "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236063,62 +235127,45 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED_VARIABLES",
+ "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 533,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U",
+ "description": "Section to define the energy as a generalized collective variable.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/618",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U_MIXED",
+ "sub_section": "/packages/30/section_definitions/532",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 620,
+ "m_parent_index": 534,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -236130,7 +235177,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -236142,7 +235189,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -236154,7 +235201,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -236166,17 +235213,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 621,
+ "m_parent_index": 535,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION",
- "description": "Section to define the coordination number as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236187,44 +235234,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ATOMS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC_POINT",
+ "sub_section": "/packages/30/section_definitions/534",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 536,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_KINDS_TO_B",
- "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236233,10 +235275,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236245,10 +235287,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ND_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236257,22 +235299,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 537,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG",
+ "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_NN_B",
- "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
+ "description": "If enabled, the absolute position of the atoms will be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236281,10 +235332,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_ATOM",
+ "description": "Specifies the index of the atom/point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236293,10 +235344,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_R0_B",
- "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_COMPONENT",
+ "description": "Define the component of the position vector which will be used as a colvar.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236305,10 +235356,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236321,24 +235372,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT",
- "sub_section": "/packages/28/section_definitions/620",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/536",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 622,
+ "m_parent_index": 538,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -236350,7 +235401,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -236362,7 +235413,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -236374,7 +235425,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -236386,17 +235437,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 623,
+ "m_parent_index": 539,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG",
+ "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_ATOMS",
+ "description": "Specifies the index of the atoms/points A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236407,8 +235458,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236419,8 +235470,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236431,84 +235482,216 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/538",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 624,
+ "m_parent_index": 540,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION",
- "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR",
+ "description": "This section specifies the nature of the collective variables.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_ATOMS",
- "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/500",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
- "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE",
+ "sub_section": "/packages/30/section_definitions/501",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_BOND_ROTATION",
+ "sub_section": "/packages/30/section_definitions/503",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
- "sub_section": "/packages/28/section_definitions/623",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COLVAR_FUNC_INFO",
+ "sub_section": "/packages/30/section_definitions/504",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_CONDITIONED_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/506",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_COORDINATION",
+ "sub_section": "/packages/30/section_definitions/508",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_FUNCTION",
+ "sub_section": "/packages/30/section_definitions/511",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE_POINT_PLANE",
+ "sub_section": "/packages/30/section_definitions/513",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/514",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_GYRATION_RADIUS",
+ "sub_section": "/packages/30/section_definitions/516",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HBP",
+ "sub_section": "/packages/30/section_definitions/518",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_HYDRONIUM",
+ "sub_section": "/packages/30/section_definitions/520",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_POPULATION",
+ "sub_section": "/packages/30/section_definitions/522",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_QPARM",
+ "sub_section": "/packages/30/section_definitions/524",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RING_PUCKERING",
+ "sub_section": "/packages/30/section_definitions/526",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_RMSD",
+ "sub_section": "/packages/30/section_definitions/529",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_TORSION",
+ "sub_section": "/packages/30/section_definitions/531",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_U",
+ "sub_section": "/packages/30/section_definitions/533",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_WC",
+ "sub_section": "/packages/30/section_definitions/535",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_DIAG",
+ "sub_section": "/packages/30/section_definitions/537",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_XYZ_OUTERDIAG",
+ "sub_section": "/packages/30/section_definitions/539",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 625,
+ "m_parent_index": 541,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR",
+ "description": "Allows the possibility to combine several COLVARs into one COLVAR with a generic function.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_DX",
+ "description": "Parameter used for computing the derivative of the combination of COLVARs with the\nRidders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236519,8 +235702,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236531,8 +235714,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_FUNCTION",
+ "description": "Specifies the function used to combine different COLVARs into one.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236543,41 +235726,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 626,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE",
- "description": "Section to define the distance of a point from a plane as a collective variables.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
- "description": "Specifies the atom/point index defining the point.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
- "description": "Specifies the indexes of atoms/points defining the plane.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236586,41 +235736,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "sub_section": "/packages/28/section_definitions/625",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 627,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE",
- "description": "Section to define the distance as a collective variables.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the distance.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236629,10 +235748,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_AXIS",
- "description": "Define the axes along which the colvar should be evaluated",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_VARIABLES",
+ "description": "Specifies the name of the variable that parametrises the FUNCTION defining how\nCOLVARS should be combined. The matching follows the same order of the COLVARS\ndefinition in the input file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236645,24 +235764,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT",
- "sub_section": "/packages/28/section_definitions/622",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR",
+ "sub_section": "/packages/30/section_definitions/540",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 628,
+ "m_parent_index": 542,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -236674,7 +235793,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -236686,7 +235805,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -236698,7 +235817,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -236710,17 +235829,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 629,
+ "m_parent_index": 543,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS",
- "description": "Section to define the gyration radius as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE",
+ "description": "Section to define the conditioned distance as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_ATOMS",
- "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
+ "description": "Specify indexes of atoms/points from which the distance is computed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236731,39 +235850,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_KINDS",
- "description": "Specify alternatively kinds of atoms defining the gyration radius.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT",
- "sub_section": "/packages/28/section_definitions/628",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 630,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236772,10 +235860,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236784,10 +235872,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236796,31 +235884,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 631,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP",
- "description": "Section to define the hbond wannier centre as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
+ "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236829,10 +235908,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_NPOINTS",
- "description": "The number of points in the path",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236841,10 +235920,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236853,10 +235932,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_SHIFT",
- "description": "Parameter used for shifting each term in the sum",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236869,24 +235948,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT",
- "sub_section": "/packages/28/section_definitions/630",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/542",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 632,
+ "m_parent_index": 544,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -236898,7 +235977,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -236910,7 +235989,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -236922,7 +236001,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -236934,17 +236013,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 633,
+ "m_parent_index": 545,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM",
- "description": "Section to define the formation of a hydronium as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION",
+ "description": "Section to define the coordination number as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_HYDROGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236955,8 +236034,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ATOMS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236967,8 +236046,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236979,8 +236058,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -236991,8 +236070,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_PNH",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_KINDS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237003,8 +236082,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_PNO",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237015,8 +236094,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_P",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ND_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237027,7 +236106,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_QNH",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_ND",
"description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
@@ -237039,8 +236118,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_QNO",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_NN_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237051,8 +236130,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_Q",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237063,8 +236142,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_ROH",
- "description": "Specify the ROH parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_R0_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237075,8 +236154,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_ROO",
- "description": "Specify the ROO parameter in the coordination function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237089,24 +236168,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT",
- "sub_section": "/packages/28/section_definitions/632",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION_POINT",
+ "sub_section": "/packages/30/section_definitions/544",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 634,
+ "m_parent_index": 546,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -237118,7 +236197,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -237130,7 +236209,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -237142,7 +236221,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -237154,17 +236233,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 635,
+ "m_parent_index": 547,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION",
- "description": "Section to define the population of specie as a collective variable.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237175,8 +236254,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237187,8 +236266,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_KINDS_FROM",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237199,20 +236278,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_KINDS_TO",
- "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 548,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_N0",
- "description": "Specify the n0 parameter that sets the coordination of the species.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
+ "description": "Specifies the indexes of 3 atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237221,10 +236309,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_ND",
- "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
+ "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237233,64 +236321,30 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_NN",
- "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
+ "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_R0",
- "description": "Specify the R0 parameter in the coordination function.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_SIGMA",
- "description": "Specify the gaussian width of used to build the population istogram.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT",
- "sub_section": "/packages/28/section_definitions/634",
- "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 636,
+ "m_parent_index": 549,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -237302,7 +236356,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -237314,7 +236368,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -237326,7 +236380,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -237338,65 +236392,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 637,
+ "m_parent_index": 550,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM",
- "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE",
+ "description": "This section defines the angle between two planes as a collective variables.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_ALPHA",
- "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/548",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_ATOMS_FROM",
- "description": "Specify indexes of atoms/points building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_ATOMS_TO",
- "description": "Specify indexes of atoms/points building the coordination variable.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_L",
- "description": "Specifies the L spherical harmonics from Ylm.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/549",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 551,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE",
+ "description": "Section to define the angle as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_RCUT",
- "description": "Specifies the distance cutoff for neighbors.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the angle.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237409,24 +236440,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT",
- "sub_section": "/packages/28/section_definitions/636",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_POINT",
+ "sub_section": "/packages/30/section_definitions/547",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 638,
+ "m_parent_index": 552,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -237438,7 +236469,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -237450,7 +236481,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -237462,7 +236493,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -237474,17 +236505,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 639,
+ "m_parent_index": 553,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING",
- "description": "Section to define general ring puckering collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION",
+ "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P1_BOND1",
+ "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237495,60 +236526,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_COORDINATE",
- "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P1_BOND2",
+ "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT",
- "sub_section": "/packages/28/section_definitions/638",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 640,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD",
- "description": "The positions for RMSD used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P2_BOND1",
+ "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 641,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME",
- "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_P2_BOND2",
+ "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237561,91 +236564,45 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD",
- "sub_section": "/packages/28/section_definitions/640",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION_POINT",
+ "sub_section": "/packages/30/section_definitions/552",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 642,
+ "m_parent_index": 554,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD",
- "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COLVAR_FUNC_INFO",
+ "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_ALIGN_FRAMES",
- "description": "Whether the reference frames should be aligned to minimize the RMSD",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_ATOMS",
- "description": "Specify indexes of atoms building the subset.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_SUBSET_TYPE",
- "description": "Define the subsytem used to compute the RMSD",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_WEIGHTS",
- "description": "Specify weights of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
+ "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME",
- "sub_section": "/packages/28/section_definitions/641",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 643,
+ "m_parent_index": 555,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -237657,7 +236614,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -237669,7 +236626,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -237681,7 +236638,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -237693,48 +236650,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 644,
+ "m_parent_index": 556,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION",
- "description": "Section to define the torsion as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE",
+ "description": "Section to define the conditioned distance as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the torsion.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
+ "description": "Specify indexes of atoms/points from which the distance is computed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT",
- "sub_section": "/packages/28/section_definitions/643",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 645,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED",
- "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237743,10 +236693,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237755,10 +236705,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237767,10 +236717,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
+ "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237779,10 +236729,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237791,10 +236741,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237803,47 +236753,40 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_VARIABLES",
- "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 646,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U",
- "description": "Section to define the energy as a generalized collective variable.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED",
- "sub_section": "/packages/28/section_definitions/645",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/555",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 647,
+ "m_parent_index": 557,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -237855,7 +236798,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -237867,7 +236810,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -237879,7 +236822,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -237891,17 +236834,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 648,
+ "m_parent_index": 558,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC",
- "description": "Section to define the hbond wannier centre as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION",
+ "description": "Section to define the coordination number as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237912,39 +236855,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ATOMS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT",
- "sub_section": "/packages/28/section_definitions/647",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 649,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237953,10 +236889,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_KINDS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237965,10 +236901,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -237977,31 +236913,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ND_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 650,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG",
- "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
- "description": "If enabled, the absolute position of the atoms will be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238010,10 +236937,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/point.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_NN_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238022,10 +236949,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_COMPONENT",
- "description": "Define the component of the position vector which will be used as a colvar.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238034,10 +236961,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_R0_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238050,24 +236989,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT",
- "sub_section": "/packages/28/section_definitions/649",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION_POINT",
+ "sub_section": "/packages/30/section_definitions/557",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 651,
+ "m_parent_index": 559,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -238079,7 +237018,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -238091,7 +237030,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -238103,7 +237042,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -238115,17 +237054,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 652,
+ "m_parent_index": 560,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG",
- "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_ATOMS",
- "description": "Specifies the index of the atoms/points A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238136,8 +237075,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
- "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238148,8 +237087,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
- "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238160,237 +237099,53 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
- "sub_section": "/packages/28/section_definitions/651",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 653,
+ "m_parent_index": 561,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR",
- "description": "This section specifies the nature of the collective variables.",
- "sub_sections": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION",
+ "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/613",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE",
- "sub_section": "/packages/28/section_definitions/614",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION",
- "sub_section": "/packages/28/section_definitions/616",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COLVAR_FUNC_INFO",
- "sub_section": "/packages/28/section_definitions/617",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE",
- "sub_section": "/packages/28/section_definitions/619",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION",
- "sub_section": "/packages/28/section_definitions/621",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION",
- "sub_section": "/packages/28/section_definitions/624",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE",
- "sub_section": "/packages/28/section_definitions/626",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE",
- "sub_section": "/packages/28/section_definitions/627",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS",
- "sub_section": "/packages/28/section_definitions/629",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP",
- "sub_section": "/packages/28/section_definitions/631",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM",
- "sub_section": "/packages/28/section_definitions/633",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION",
- "sub_section": "/packages/28/section_definitions/635",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM",
- "sub_section": "/packages/28/section_definitions/637",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING",
- "sub_section": "/packages/28/section_definitions/639",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD",
- "sub_section": "/packages/28/section_definitions/642",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION",
- "sub_section": "/packages/28/section_definitions/644",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U",
- "sub_section": "/packages/28/section_definitions/646",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC",
- "sub_section": "/packages/28/section_definitions/648",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG",
- "sub_section": "/packages/28/section_definitions/650",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_ATOMS",
+ "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG",
- "sub_section": "/packages/28/section_definitions/652",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 654,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD",
- "description": "The positions for RMSD used for restart",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
+ "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 655,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME",
- "description": "Specify coordinates of the frame",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238403,25 +237158,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD",
- "sub_section": "/packages/28/section_definitions/654",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
+ "sub_section": "/packages/30/section_definitions/560",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 656,
+ "m_parent_index": 562,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP",
- "description": "Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR\nhas to be specified again in the same order as they are in the input.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238432,8 +237187,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238444,8 +237199,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238456,20 +237211,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_GRID_SPACING",
- "description": "Distance between two gridpoints for the grid on the COLVAR",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 563,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE",
+ "description": "Section to define the distance of a point from a plane as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
+ "description": "Specifies the atom/point index defining the point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238478,10 +237242,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_RANGE",
- "description": "The range of of the grid of the COLVAR.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
+ "description": "Specifies the indexes of atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238490,31 +237254,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/562",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 657,
+ "m_parent_index": 564,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH",
- "description": "Section defining a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space orthogonal to the reaction path,\nboth in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of\nthe function see cited literature.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE",
+ "description": "Section to define the distance as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_ALIGN_FRAMES",
- "description": "Whether the reference frames should be aligned to minimize the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the distance.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238525,44 +237299,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_ATOMS",
- "description": "Specify indexes of atoms building the subset.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_DISTANCES_RMSD",
- "description": "Settings for DISTANCES_RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_AXIS",
+ "description": "Define the axes along which the colvar should be evaluated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FUNCTION",
- "description": "Specifies the ith element of the vector valued function that defines the reaction\npath. This keyword needs to repeat exactly Q times, and the order must match the\norder of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be\nused as the target of a constraint.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/559",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 565,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_LAMBDA",
- "description": "Specifies the exponent of the Gaussian used in the integral representation of the\ncolvar.The shape of the space orthogonal to the reaction path is defined by this\nchoice. In the limit of large values, it is given by the plane orthogonal to the\npath.In practice, modest values are required for stable numerical integration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238571,10 +237340,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_RANGE",
- "description": "The range of VARIABLE used for the parametrisation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238583,10 +237352,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_RMSD",
- "description": "Settings for RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238595,22 +237364,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_STEP_SIZE",
- "description": "Step size in the numerical integration, a few thousand points are common, and the\nproper number also depends on LAMBDA.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 566,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS",
+ "description": "Section to define the gyration radius as a collective variable.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_SUBSET_TYPE",
- "description": "Define the subsytem used to compute the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_ATOMS",
+ "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238619,10 +237397,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_VARIABLE",
- "description": "Specifies the name of the variable that parametrises the FUNCTION defining the\nreaction path.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_KINDS",
+ "description": "Specify alternatively kinds of atoms defining the gyration radius.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238635,40 +237413,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR",
- "sub_section": "/packages/28/section_definitions/653",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME",
- "sub_section": "/packages/28/section_definitions/655",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP",
- "sub_section": "/packages/28/section_definitions/656",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS_POINT",
+ "sub_section": "/packages/30/section_definitions/565",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 658,
+ "m_parent_index": 567,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -238680,7 +237442,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -238692,7 +237454,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -238704,7 +237466,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -238716,17 +237478,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 659,
+ "m_parent_index": 568,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING",
- "description": "Section to define general ring puckering collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238737,60 +237499,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_COORDINATE",
- "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_NPOINTS",
+ "description": "The number of points in the path",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT",
- "sub_section": "/packages/28/section_definitions/658",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 660,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD",
- "description": "The positions for RMSD used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 661,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME",
- "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_SHIFT",
+ "description": "Parameter used for shifting each term in the sum",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238803,25 +237537,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD",
- "sub_section": "/packages/28/section_definitions/660",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_POINT",
+ "sub_section": "/packages/30/section_definitions/567",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 662,
+ "m_parent_index": 569,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD",
- "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_ALIGN_FRAMES",
- "description": "Whether the reference frames should be aligned to minimize the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238832,8 +237566,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_ATOMS",
- "description": "Specify indexes of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238844,8 +237578,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_SUBSET_TYPE",
- "description": "Define the subsytem used to compute the RMSD",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238856,39 +237590,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_WEIGHTS",
- "description": "Specify weights of atoms building the subset.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME",
- "sub_section": "/packages/28/section_definitions/661",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 663,
+ "m_parent_index": 570,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM",
+ "description": "Section to define the formation of a hydronium as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_HYDROGENS",
+ "description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238899,8 +237623,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_LAMBDA",
+ "description": "Specify the LAMBDA parameter in the hydronium function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238911,8 +237635,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_NH",
+ "description": "Specify the NH parameter in the hydronium function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238923,60 +237647,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_OXYGENS",
+ "description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 664,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION",
- "description": "Section to define the torsion as a collective variables.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the torsion.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_PNH",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT",
- "sub_section": "/packages/28/section_definitions/663",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 665,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED",
- "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_DX",
- "description": "Parameter used for computing the derivative with the Ridders method.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_PNO",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238985,10 +237681,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_P",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -238997,10 +237693,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_ERROR_LIMIT",
- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_QNH",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239009,10 +237705,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_PARAMETERS",
- "description": "Defines the parameters of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_QNO",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239021,10 +237717,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_UNITS",
- "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_Q",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239033,10 +237729,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_VALUES",
- "description": "Defines the values of parameter of the functional form",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_ROH",
+ "description": "Specify the ROH parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239045,47 +237741,40 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_VARIABLES",
- "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_ROO",
+ "description": "Specify the ROO parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 666,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U",
- "description": "Section to define the energy as a generalized collective variable.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED",
- "sub_section": "/packages/28/section_definitions/665",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_POINT",
+ "sub_section": "/packages/30/section_definitions/569",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 667,
+ "m_parent_index": 571,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -239097,7 +237786,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -239109,7 +237798,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -239121,7 +237810,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -239133,17 +237822,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 668,
+ "m_parent_index": 572,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC",
- "description": "Section to define the hbond wannier centre as a collective variables.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION",
+ "description": "Section to define the population of specie as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239154,39 +237843,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_RCUT",
- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT",
- "sub_section": "/packages/28/section_definitions/667",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 669,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT",
- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_ATOMS",
- "description": "Specifies the indexes of atoms defining the geometrical center",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239195,10 +237853,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239207,10 +237865,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239219,31 +237877,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_XYZ",
- "description": "Specifies the xyz of the fixed point (if the case)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_N0",
+ "description": "Specify the n0 parameter that sets the coordination of the species.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 670,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG",
- "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
- "description": "If enabled, the absolute position of the atoms will be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239252,10 +237901,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/point.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239264,10 +237913,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_COMPONENT",
- "description": "Define the component of the position vector which will be used as a colvar.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239276,10 +237925,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_SIGMA",
+ "description": "Specify the gaussian width of used to build the population istogram.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239292,24 +237941,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT",
- "sub_section": "/packages/28/section_definitions/669",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION_POINT",
+ "sub_section": "/packages/30/section_definitions/571",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 671,
+ "m_parent_index": 573,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT",
"description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_ATOMS",
"description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
@@ -239321,7 +237970,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_TYPE",
"description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
@@ -239333,7 +237982,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_WEIGHTS",
"description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
@@ -239345,7 +237994,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT_XYZ",
"description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
@@ -239357,17 +238006,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 672,
+ "m_parent_index": 574,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG",
- "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM",
+ "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_ATOMS",
- "description": "Specifies the index of the atoms/points A and B.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_ALPHA",
+ "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239378,8 +238027,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
- "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239390,8 +238039,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
- "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239402,240 +238051,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_PBC",
- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT",
- "sub_section": "/packages/28/section_definitions/671",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 673,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR",
- "description": "This section specifies the nature of the collective variables.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE",
- "sub_section": "/packages/28/section_definitions/492",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE",
- "sub_section": "/packages/28/section_definitions/493",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION",
- "sub_section": "/packages/28/section_definitions/495",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COLVAR_FUNC_INFO",
- "sub_section": "/packages/28/section_definitions/496",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR",
- "sub_section": "/packages/28/section_definitions/541",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE",
- "sub_section": "/packages/28/section_definitions/543",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION",
- "sub_section": "/packages/28/section_definitions/545",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH",
- "sub_section": "/packages/28/section_definitions/594",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION",
- "sub_section": "/packages/28/section_definitions/596",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE",
- "sub_section": "/packages/28/section_definitions/598",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE",
- "sub_section": "/packages/28/section_definitions/599",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS",
- "sub_section": "/packages/28/section_definitions/601",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP",
- "sub_section": "/packages/28/section_definitions/603",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM",
- "sub_section": "/packages/28/section_definitions/605",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION",
- "sub_section": "/packages/28/section_definitions/607",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM",
- "sub_section": "/packages/28/section_definitions/609",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH",
- "sub_section": "/packages/28/section_definitions/657",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING",
- "sub_section": "/packages/28/section_definitions/659",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD",
- "sub_section": "/packages/28/section_definitions/662",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION",
- "sub_section": "/packages/28/section_definitions/664",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U",
- "sub_section": "/packages/28/section_definitions/666",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 21,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC",
- "sub_section": "/packages/28/section_definitions/668",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 22,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG",
- "sub_section": "/packages/28/section_definitions/670",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 23,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG",
- "sub_section": "/packages/28/section_definitions/672",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 674,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COORD",
- "description": "The coordinates for simple systems (like the QM ones) xyz format by default. More complex systems should be given with an external pdb file.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COORD_DEFAULT_KEYWORD",
- "description": "The atomic coordinates in the format:<p><tt>ATOMIC_KIND X Y Z\nMOLNAME</tt></p>The <tt>MOLNAME</tt> is optional. If not provided the molecule\nname is internally created. All other fields after <tt>MOLNAME</tt> are simply\nignored.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_L",
+ "description": "Specifies the L spherical harmonics from Ylm.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239644,43 +238061,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COORD_SCALED",
- "description": "Specify if the coordinateds in input are scaled.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_RCUT",
+ "description": "Specifies the distance cutoff for neighbors.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COORD_UNIT",
- "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K\nunits can be used.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM_POINT",
+ "sub_section": "/packages/30/section_definitions/573",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 675,
+ "m_parent_index": 575,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_COORD",
- "description": "The core coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_COORD_DEFAULT_KEYWORD",
- "description": "The core particle coordinates in the format:<p><tt>ATOMIC_KIND X Y Z\nATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the core\nparticle belongs to.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239691,8 +238106,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_COORD_SCALED",
- "description": "Specify if the coordinateds in input are scaled.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239703,50 +238118,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_COORD_UNIT",
- "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K\nunits can be used.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 676,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_VELOCITY",
- "description": "The velocities of cores for shell-model potentials, in xyz format",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_VELOCITY_DEFAULT_KEYWORD",
- "description": "The core particle velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub>\nv<sub>z</sub></big></tt></p>The same order as for the core particle coordinates is\nassumed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 677,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BASIS",
- "description": "Section used to specify a general basis set for QM calculations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BASIS_DEFAULT_KEYWORD",
- "description": "<u>CP2K Basis Set Standard Format</u>\n\n<pre>\n\nElement symbol Name of the basis set Alias names\n\nnset (repeat the following block of lines nset times)\n\nn lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)\n\na(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1)\nc(1,l,nshell(l)), l=lmin,lmax\n\na(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1)\nc(2,l,nshell(l)), l=lmin,lmax\n\n. . . . .\n\n. . . . .\n\n. . . . .\n\na(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1)\nc(nexp-1,l,nshell(l)), l=lmin,lmax\n\na(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1)\nc(nexp,l,nshell(l)), l=lmin,lmax\n\nnset : Number of exponent sets\n\nn : Principle quantum number (only for orbital label printing)\n\nlmax : Maximum angular momentum quantum number l\n\nlmin : Minimum angular momentum quantum number l\n\nnshell(l): Number of shells for angular momentum quantum number l\n\na : Exponent\n\nc : Contraction coefficient\n\n</pre>\n\nSource:\nftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239757,17 +238142,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 678,
+ "m_parent_index": 576,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA",
- "description": "alpha spin",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING",
+ "description": "Section to define general ring puckering collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA_L",
- "description": "Angular momentum quantum number of theorbitals whose occupation is changed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239778,65 +238163,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA_NEL",
- "description": "Orbital ccupation change per angular momentum quantum number.In unrestricted\ncalculations applied to spin alpha.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_COORDINATE",
+ "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA_N",
- "description": "Principal quantum number of theorbitals whose occupation is changed. Default is\nthe first not occupied",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING_POINT",
+ "sub_section": "/packages/30/section_definitions/575",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 679,
+ "m_parent_index": 577,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA",
- "description": "beta spin",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD",
+ "description": "The positions for RMSD used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA_L",
- "description": "Angular momentum quantum number of theorbitals of beta spin whose occupation is\nchanged.Active only for unrestricted calculations",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA_NEL",
- "description": "Orbital ccupation change per angular momentum quantum number.Applied to spin beta\nand active only in unrestricted calculations.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA_N",
- "description": "Principal quantum number of theorbitals of beta spin whose occupation is changed.\nDefault is the first not occupied.Active only for unrestricted calculations",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239847,17 +238206,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 680,
+ "m_parent_index": 578,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS",
- "description": "Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific angular momentum\nchannels. It works only with GUESS ATOMIC.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME",
+ "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_SECTION_PARAMETERS",
- "description": "controls the activation of the BS section",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239870,33 +238229,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA",
- "sub_section": "/packages/28/section_definitions/678",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA",
- "sub_section": "/packages/28/section_definitions/679",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME_COORD",
+ "sub_section": "/packages/30/section_definitions/577",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 681,
+ "m_parent_index": 579,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION",
- "description": "Enforce and control a special (initial) orbital occupation. Note, this feature works only for the methods MULLIKEN and LOWDIN. It should only be used to prepare an initial\nconfiguration. An inadequate parameter choice can easily inhibit SCF convergence.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD",
+ "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_EPS_SCF",
- "description": "The occupation constraint is enforced until this threshold value for the SCF\nconvergence criterion is reached",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_ALIGN_FRAMES",
+ "description": "Whether the reference frames should be aligned to minimize the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239907,8 +238258,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_MAX_SCF",
- "description": "The occupation constraint is applied for this number of initial SCF iterations",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_ATOMS",
+ "description": "Specify indexes of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239919,8 +238270,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_ORBITALS",
- "description": "Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in the\nrange -L to L defining the M values of the spherical orbitals is expected.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_SUBSET_TYPE",
+ "description": "Define the subsytem used to compute the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239931,41 +238282,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_SECTION_PARAMETERS",
- "description": "Controls the activation of the ENFORCE_OCCUPATION section",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_WEIGHTS",
+ "description": "Specify weights of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_SMEAR",
- "description": "The occupation constraint is applied with smearing",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD_FRAME",
+ "sub_section": "/packages/30/section_definitions/578",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 682,
+ "m_parent_index": 580,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U",
- "description": "Define the parameters for a DFT+U run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_EPS_U_RAMPING",
- "description": "Threshold value (SCF convergence) for incrementing the effective U value when U\nramping is active.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239976,8 +238325,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_INIT_U_RAMPING_EACH_SCF",
- "description": "Set the initial U ramping value to zero before each wavefunction optimisation. The\ndefault is to apply U ramping only for the initial wavefunction optimisation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -239988,8 +238337,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_L",
- "description": "Angular momentum quantum number of theorbitals to which the correction is applied",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240000,63 +238349,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_SECTION_PARAMETERS",
- "description": "Controls the activation of the DFT+U section",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_U_MINUS_J",
- "description": "Effective parameter U(eff) = U - J",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_U_RAMPING",
- "description": "Increase the effective U parameter stepwise using the specified increment until\nthe target value given by U_MINUS_J is reached.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION",
- "sub_section": "/packages/28/section_definitions/681",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 683,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL",
- "description": "Section used to specify a geminal basis set for QM calculations.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL_DEFAULT_KEYWORD",
- "description": "CP2K Basis Set Standard Format",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240067,59 +238361,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 684,
+ "m_parent_index": 581,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL",
- "description": "Section used to specify KG Potentials.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION",
+ "description": "Section to define the torsion as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL_DEFAULT_KEYWORD",
- "description": "CP2K KG TNADD Potential Standard Format (TNADD)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the torsion.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 685,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL",
- "description": "Section used to specify Potentials.",
- "quantities": [
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL_DEFAULT_KEYWORD",
- "description": "CP2K Pseudo Potential Standard Format (GTH, ALL)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION_POINT",
+ "sub_section": "/packages/30/section_definitions/580",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 686,
+ "m_parent_index": 582,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND",
- "description": "The description of the kind of the atoms (mostly for QM)",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED",
+ "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_ALPHA_SCP",
- "description": "The polarizability for scalar-isotropic polarization using SCP with FIST as the\ndriver",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240130,8 +238413,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_BASIS_FIT_NORMALIZATION",
- "description": "The normalization of the basis set for auxiliary density matrix method",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_ENERGY_FUNCTION",
+ "description": "Specifies the functional form of the collective variable in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240142,8 +238425,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_BASIS_NORMALIZATION",
- "description": "The normalization of the auxliliary basis set",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240154,8 +238437,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_BASIS_SET",
- "description": "The auxliliary basis set (GTO type)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240166,8 +238449,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_FIT_BASIS_SET",
- "description": "The auxliliary basis set (GTO type) for auxiliary density matrix method",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240178,8 +238461,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BASIS_NORMALIZATION",
- "description": "The normalization of the auxliliary basis set",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240190,20 +238473,46 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BASIS_SET",
- "description": "The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED_VARIABLES",
+ "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 583,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U",
+ "description": "Section to define the energy as a generalized collective variable.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U_MIXED",
+ "sub_section": "/packages/30/section_definitions/582",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 584,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_CORE_CORRECTION",
- "description": "Corrects the effective nuclear charge",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240212,10 +238521,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFTB3_PARAM",
- "description": "The third order parameter (derivative of hardness) used in diagonal DFTB3\ncorrection.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240224,10 +238533,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_ELEC_CONF",
- "description": "Specifies the electronic configration used in construction the atomic initial\nguess (see the pseudo potential file for the default values.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240236,22 +238545,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_ELEMENT",
- "description": "The element of the actual kind (if not given it is inferred from the kind name)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 585,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL_BASIS_SET",
- "description": "The Geminal Gaussian basis set to be used in HF exchange fitting",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240260,22 +238578,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GHOST",
- "description": "This keyword makes all atoms of this kind ghost atoms, i.e. without pseudo or\nnuclear charge.Useful to just have the basis set at that position (BSSE\ncalculations),or to have a non-interacting particle with BASIS_SET NONE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC_POINT",
+ "sub_section": "/packages/30/section_definitions/584",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 586,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GPW_TYPE",
- "description": "Force one type to be treated by the GPW scheme, whatever are its primitives, even\nif the GAPW method is used",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240284,10 +238621,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_HARD_EXP_RADIUS",
- "description": "The region where the hard density is supposed to be confined(GAPW)(in Bohr,\ndefault is 1.2 for H and 1.512 otherwise)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240296,10 +238633,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_I_SCP",
- "description": "The dispersion parameter for scalar-isotropic polarization using SCP with FIST as\nthe driver",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240308,22 +238645,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL",
- "description": "The name of the non-additive atomic kinetic energy potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 587,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG",
+ "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_LEBEDEV_GRID",
- "description": "The number of points for the angular part of the local grid (GAPW)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
+ "description": "If enabled, the absolute position of the atoms will be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240332,10 +238678,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_LRI_BASIS_SET",
- "description": "The local resolution of identity basis set (GTO type)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_ATOM",
+ "description": "Specifies the index of the atom/point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240344,10 +238690,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_MASS",
- "description": "The mass of the atom (if negative or non present it is inferred from the element\nsymbol)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_COMPONENT",
+ "description": "Define the component of the position vector which will be used as a colvar.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240356,22 +238702,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_MAX_RAD_LOCAL",
- "description": "Max radius for the basis functions used to generate the local projectors in GAPW\n[Bohr]",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/586",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 588,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_MM_RADIUS",
- "description": "Defines the radius of the electrostatic multipole of the atom in Fist. This radius\napplies to the charge, the dipole and the quadrupole. When zero, the atom is\ntreated as a point multipole, otherwise it is treated as a Gaussian charge\ndistribution with the given radius:\np(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is a normalization\nconstant. In the core-shell model, only the shell is treated as a Gaussian and the\ncore is always a point charge.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240380,10 +238745,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_NO_OPTIMIZE",
- "description": "Skip optimization of this type (used in specific basis set or potential\noptimization schemes",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240392,10 +238757,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL",
- "description": "The name of the pseudopotential for the defined kind.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240404,22 +238769,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_RADIAL_GRID",
- "description": "The number of points for the radial part of the local grid (GAPW)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 589,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG",
+ "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_RHO0_EXP_RADIUS",
- "description": "the radius which defines the atomic region where the hard compensation density is\nconfined.should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals\nHARD_EXP_RADIUS)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_ATOMS",
+ "description": "Specifies the index of the atoms/points A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240428,10 +238802,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_RI_AUX_BASIS_SET",
- "description": "The RI auxliliary basis set used in WF_CORRELATION (GTO type)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240440,10 +238814,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_SE_P_ORBITALS_ON_H",
- "description": "Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations. This keyword\napplies only when the KIND is specifying an Hydrogen element. In all other cases\nis simply ignored.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240452,10 +238826,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_SECTION_PARAMETERS",
- "description": "The name of the kind described in this section.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240468,65 +238842,202 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BASIS",
- "sub_section": "/packages/28/section_definitions/677",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/588",
"repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 590,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR",
+ "description": "This section specifies the nature of the collective variables.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/550",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS",
- "sub_section": "/packages/28/section_definitions/680",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_ANGLE",
+ "sub_section": "/packages/30/section_definitions/551",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U",
- "sub_section": "/packages/28/section_definitions/682",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_BOND_ROTATION",
+ "sub_section": "/packages/30/section_definitions/553",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL",
- "sub_section": "/packages/28/section_definitions/683",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COLVAR_FUNC_INFO",
+ "sub_section": "/packages/30/section_definitions/554",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/684",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/556",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/685",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION",
+ "sub_section": "/packages/30/section_definitions/558",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_FUNCTION",
+ "sub_section": "/packages/30/section_definitions/561",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE_POINT_PLANE",
+ "sub_section": "/packages/30/section_definitions/563",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/564",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_GYRATION_RADIUS",
+ "sub_section": "/packages/30/section_definitions/566",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP",
+ "sub_section": "/packages/30/section_definitions/568",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM",
+ "sub_section": "/packages/30/section_definitions/570",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_POPULATION",
+ "sub_section": "/packages/30/section_definitions/572",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_QPARM",
+ "sub_section": "/packages/30/section_definitions/574",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RING_PUCKERING",
+ "sub_section": "/packages/30/section_definitions/576",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_RMSD",
+ "sub_section": "/packages/30/section_definitions/579",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_TORSION",
+ "sub_section": "/packages/30/section_definitions/581",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_U",
+ "sub_section": "/packages/30/section_definitions/583",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_WC",
+ "sub_section": "/packages/30/section_definitions/585",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_DIAG",
+ "sub_section": "/packages/30/section_definitions/587",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_XYZ_OUTERDIAG",
+ "sub_section": "/packages/30/section_definitions/589",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 687,
+ "m_parent_index": 591,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_DIPOLES",
- "description": "Specifies the dipoles of the particles.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD",
+ "description": "The positions for RMSD used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_MULTIPOLES_DIPOLES_DEFAULT_KEYWORD",
- "description": "The dipole components for each atom in the format:<p><tt><big>D<sub>x</sub>\nD<sub>y</sub> D<sub>z</sub></big></tt></p>",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240537,84 +239048,60 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 688,
+ "m_parent_index": 592,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_QUADRUPOLES",
- "description": "Specifies the quadrupoles of the particles.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME",
+ "description": "Specify coordinates of the frame",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_MULTIPOLES_QUADRUPOLES_DEFAULT_KEYWORD",
- "description": "The quadrupole components for each atom in the format:<p><big><tt>Q<sub>xx</sub>\nQ<sub>xy</sub> Q<sub>xz</sub> Q<sub>yy</sub> Q<sub>yz</sub>\nQ<sub>zz</sub></big></tt></p>",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 689,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES",
- "description": "Specifies the dipoles and quadrupoles for particles.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_DIPOLES",
- "sub_section": "/packages/28/section_definitions/687",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_QUADRUPOLES",
- "sub_section": "/packages/28/section_definitions/688",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME_COORD",
+ "sub_section": "/packages/30/section_definitions/591",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 690,
+ "m_parent_index": 593,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP",
+ "description": "Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR\nhas to be specified again in the same order as they are in the input.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 691,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_COORD",
- "description": "The shell coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_COORD_DEFAULT_KEYWORD",
- "description": "The shell particle coordinates in the format:<p><tt>ATOMIC_KIND X Y Z\nATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the shell\nparticle belongs to.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240623,10 +239110,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_COORD_SCALED",
- "description": "Specify if the coordinateds in input are scaled.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240635,52 +239122,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_COORD_UNIT",
- "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_GRID_SPACING",
+ "description": "Distance between two gridpoints for the grid on the COLVAR",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 692,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_VELOCITY",
- "description": "The velocities of shells for shell-model potentials, in xyz format",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_VELOCITY_DEFAULT_KEYWORD",
- "description": "The shell particle velocities in the format:<p><tt><big>v<sub>x</sub>\nv<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the shell particle\ncoordinates is assumed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 693,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES",
- "description": "Allows centering the coordinates of the system in the box. The centering point can be defined by the user.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES_CENTER_POINT",
- "description": "Specify the point used for centering the coordinates. Default is to center the\nsystem in cell/2.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_RANGE",
+ "description": "The range of of the grid of the COLVAR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240689,10 +239158,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES_SECTION_PARAMETERS",
- "description": "Controls the activation of the centering method",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240703,17 +239172,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 694,
+ "m_parent_index": 594,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB",
- "description": "controls the dumping of the PDB at the starting geometry",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH",
+ "description": "Section defining the distance from a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space equidistant to\nthe reaction path, both in the Q-dimensional colvar and 3N-Q remaining coordinates.\nFor the details of the function see cited literature.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_ALIGN_FRAMES",
+ "description": "Whether the reference frames should be aligned to minimize the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240724,8 +239193,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_CHARGE_BETA",
- "description": "Write the MM charges to the BETA field of the PDB file",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_ATOMS",
+ "description": "Specify indexes of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240736,8 +239205,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_CHARGE_EXTENDED",
- "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_DISTANCES_RMSD",
+ "description": "Settings for DISTANCES_RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240748,8 +239217,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_CHARGE_OCCUP",
- "description": "Write the MM charges to the OCCUP field of the PDB file",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FUNCTION",
+ "description": "Specifies the ith element of the vector valued function that defines the reaction\npath. This keyword needs to repeat exactly Q times, and the order must match the\norder of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be\nused as the target of a constraint.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240760,8 +239229,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_LAMBDA",
+ "description": "Specifies the exponent of the Gaussian used in the integral representation of the\ncolvar.The shape of the space orthogonal to the reaction path is defined by this\nchoice. In the limit of large values, it is given by the plane orthogonal to the\npath.In practice, modest values are required for stable numerical integration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240772,8 +239241,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_RANGE",
+ "description": "The range of VARIABLE used for the parametrisation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240784,8 +239253,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_RMSD",
+ "description": "Settings for RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240796,29 +239265,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_STEP_SIZE",
+ "description": "Step size in the numerical integration, a few thousand points are common, and the\nproper number also depends on LAMBDA.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 695,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF",
- "description": "controls the dumping of the PSF connectivity",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_SUBSET_TYPE",
+ "description": "Define the subsytem used to compute the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240827,22 +239287,57 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_VARIABLE",
+ "description": "Specifies the name of the variable that parametrises the FUNCTION defining the\nreaction path.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR",
+ "sub_section": "/packages/30/section_definitions/590",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_FRAME",
+ "sub_section": "/packages/30/section_definitions/592",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_MAP",
+ "sub_section": "/packages/30/section_definitions/593",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 595,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240851,10 +239346,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240863,31 +239358,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 696,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI_LIST",
- "description": "Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is\npresent the 1-2 exclusion is applied ONLY to the bonds defined herein. This section\nallows ONLY fine tuning of 1-2 interactions.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI_LIST_BOND",
- "description": "Specify the atom kinds involved in the bond for which 1-2 exclusion holds.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240898,38 +239384,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 697,
+ "m_parent_index": 596,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW_LIST",
- "description": "Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is\npresent the 1-2 exclusion is applied ONLY to the bonds defined herein. This section\nallows ONLY fine tuning of 1-2 interactions.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION",
+ "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW_LIST_BOND",
- "description": "Specify the atom kinds involved in the bond for which 1-2 exclusion holds.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_ATOMS",
+ "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 698,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE",
- "description": "Section used to add/remove angles in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE_ATOMS",
- "description": "Specifies two atomic index united by a covalent bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
+ "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240938,31 +239415,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE_SECTION_PARAMETERS",
- "description": "controls the activation of the bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT",
+ "sub_section": "/packages/30/section_definitions/595",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 699,
+ "m_parent_index": 597,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND",
- "description": "Section used to add/remove bonds in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND_ATOMS",
- "description": "Specifies two atomic index united by a covalent bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -240973,29 +239460,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND_SECTION_PARAMETERS",
- "description": "controls the activation of the bond",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 700,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER",
- "description": "Section used to add/remove improper in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER_ATOMS",
- "description": "Specifies two atomic index united by a covalent bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241004,31 +239470,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER_SECTION_PARAMETERS",
- "description": "controls the activation of the bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 701,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ISOLATED_ATOMS",
- "description": "This section specifies the atoms that one considers isolated. Useful when present ions in solution.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ISOLATED_ATOMS_LIST",
- "description": "Specifies a list of atomic indexes of the isolated ion",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241039,17 +239496,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 702,
+ "m_parent_index": 598,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS",
- "description": "This section specifies the input parameters for the construction of neighbor lists.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE",
+ "description": "Section to define the distance of a point from a plane as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS_GEO_CHECK",
- "description": "This keyword enables the check that two atoms are never below the minimum value\nused to construct the splines during the construction of the neighbouring list.\nDisabling this keyword avoids CP2K to abort in case two atoms are below the\nminimum value of the radius used to generate the splines.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
+ "description": "Specifies the atom/point index defining the point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241060,8 +239517,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS_NEIGHBOR_LISTS_FROM_SCRATCH",
- "description": "This keyword enables the building of the neighbouring list from scratch.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
+ "description": "Specifies the indexes of atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241072,29 +239529,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS_VERLET_SKIN",
- "description": "Defines the Verlet Skin for the generation of the neighbor lists",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/597",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 703,
+ "m_parent_index": 599,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION",
- "description": "Section used to add/remove torsion in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE",
+ "description": "Section to define the distance as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION_ATOMS",
- "description": "Specifies two atomic index united by a covalent bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the distance.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241105,29 +239572,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION_SECTION_PARAMETERS",
- "description": "controls the activation of the bond",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_AXIS",
+ "description": "Define the axes along which the colvar should be evaluated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/546",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 704,
+ "m_parent_index": 600,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE",
- "description": "Setup of keywords controlling the generation of the connectivity",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDLENGTH_MAX",
- "description": "Maximum distance to generate neighbor lists to build connectivity",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241138,8 +239615,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDLENGTH_MIN",
- "description": "Minimum distance to generate neighbor lists to build connectivity",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241150,8 +239627,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDPARM_FACTOR",
- "description": "Used in conjunction with BONDPARM to help determine wheather there is bonding\nbetween two atoms based on a distance criteria.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241162,20 +239639,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDPARM",
- "description": "Used in conjunction with BONDPARM_FACTOR to help determine wheather there is\nbonding between two atoms based on a distance criteria. Can use covalent radii\ninformation or VDW radii information",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 601,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS",
+ "description": "Section to define the gyration radius as a collective variable.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_CREATE_MOLECULES",
- "description": "Create molecules names and definition. Can be used to override the molecules\nspecifications of a possible input connectivity or to create molecules\nspecifications for file types as XYZ, missing of molecules definitions.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_ATOMS",
+ "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241184,10 +239670,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_REORDER",
- "description": "Reorder a list of atomic coordinates into order so it can be packed correctly.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_KINDS",
+ "description": "Specify alternatively kinds of atoms defining the gyration radius.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241200,128 +239686,61 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE",
- "sub_section": "/packages/28/section_definitions/698",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND",
- "sub_section": "/packages/28/section_definitions/699",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER",
- "sub_section": "/packages/28/section_definitions/700",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ISOLATED_ATOMS",
- "sub_section": "/packages/28/section_definitions/701",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS",
- "sub_section": "/packages/28/section_definitions/702",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION",
- "sub_section": "/packages/28/section_definitions/703",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS_POINT",
+ "sub_section": "/packages/30/section_definitions/600",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 705,
+ "m_parent_index": 602,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES",
- "description": "Defines new angles",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES_DEFAULT_KEYWORD",
- "description": "Three integer indexes per line defining the new angle Indexes must be relative to\nthe full system and not to the single molecules",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 706,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_BONDS",
- "description": "Defines new bonds",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_BONDS_DEFAULT_KEYWORD",
- "description": "Two integer indexes per line defining the new bond. Indexes must be relative to\nthe full system and not to the single molecules",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 707,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_IMPROPERS",
- "description": "Defines new impropers",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_IMPROPERS_DEFAULT_KEYWORD",
- "description": "Four integer indexes per line defining the new improper Indexes must be relative\nto the full system and not to the single molecules",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 708,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_TORSIONS",
- "description": "Defines new torsions",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_TORSIONS_DEFAULT_KEYWORD",
- "description": "Four integer indexes per line defining the new torsion Indexes must be relative to\nthe full system and not to the single molecules",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241332,58 +239751,84 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 709,
+ "m_parent_index": 603,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES",
- "description": "Enables the creation of connecting bridges (bonds, angles, torsions, impropers) between the two or more molecules defined with independent connectivity.",
- "sub_sections": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES",
- "sub_section": "/packages/28/section_definitions/705",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_BONDS",
- "sub_section": "/packages/28/section_definitions/706",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_NPOINTS",
+ "description": "The number of points in the path",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_IMPROPERS",
- "sub_section": "/packages/28/section_definitions/707",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_SHIFT",
+ "description": "Parameter used for shifting each term in the sum",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_TORSIONS",
- "sub_section": "/packages/28/section_definitions/708",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP_POINT",
+ "sub_section": "/packages/30/section_definitions/602",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 710,
+ "m_parent_index": 604,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE",
- "description": "Specify information about the connectivity of single molecules",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE_CONN_FILE_FORMAT",
- "description": "Ways to determine and generate a molecules. Default is to use GENERATE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241394,8 +239839,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE_CONN_FILE_NAME",
- "description": "Specifies the filename that contains the molecular connectivity.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241406,54 +239851,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE_NMOL",
- "description": "number of molecules",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 711,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET",
- "description": "Specify the connectivity of a full system specifying the connectivity of the fragments of the system.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES",
- "sub_section": "/packages/28/section_definitions/709",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE",
- "sub_section": "/packages/28/section_definitions/710",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 712,
+ "m_parent_index": 605,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY",
- "description": "Section specifying information regarding how to handle the topology for classical runs.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM",
+ "description": "Section to define the formation of a hydronium as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_AUTOGEN_EXCLUDE_LISTS",
- "description": "When True, the exclude lists are solely based on the bond data in the topology.\nThe (minimal) number of bonds between two atoms is used to determine if the atom\npair is added to an exclusion list. When False, 1-2 exclusion is based on bonds in\nthe topology, 1-3 exclusion is based on bonds and bends in the topology, 1-4\nexclusion is based on bonds, bends and dihedrals in the topology. This implies\nthat a missing dihedral in the topology will cause the corresponding 1-4 pair not\nto be in the exclusion list, in case 1-4 exclusion is requested for VDW or EI\ninteractions.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_HYDROGENS",
+ "description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241464,8 +239896,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CHARGE_BETA",
- "description": "Read MM charges from the BETA field of PDB file.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_LAMBDA",
+ "description": "Specify the LAMBDA parameter in the hydronium function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241476,8 +239908,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CHARGE_EXTENDED",
- "description": "Read MM charges from the very last field of PDB file (starting from column 81). No\nlimitations of number of digits.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_NH",
+ "description": "Specify the NH parameter in the hydronium function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241488,8 +239920,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CHARGE_OCCUP",
- "description": "Read MM charges from the OCCUP field of PDB file.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_OXYGENS",
+ "description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241500,8 +239932,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CONN_FILE_FORMAT",
- "description": "Ways to determine and generate a molecules. Default is to use GENERATE",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_PNH",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241512,8 +239944,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CONN_FILE_NAME",
- "description": "Specifies the filename that contains the molecular connectivity.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_PNO",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241524,8 +239956,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_COORD_FILE_FORMAT",
- "description": "Set up the way in which coordinates will be read.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_P",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241536,8 +239968,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_COORD_FILE_NAME",
- "description": "Specifies the filename that contains coordinates.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_QNH",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241548,8 +239980,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DISABLE_EXCLUSION_LISTS",
- "description": "Do not build any exclusion lists.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_QNO",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241560,8 +239992,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI",
- "description": "Specifies which kind of Electrostatic interaction to skip.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_Q",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241572,8 +240004,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW",
- "description": "Specifies which kind of Van der Waals interaction to skip.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_ROH",
+ "description": "Specify the ROH parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241584,20 +240016,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MEMORY_PROGRESSION_FACTOR",
- "description": "This keyword is quite technical and should normally not be changed by the user. It\naffects the memory allocation during the construction of the topology. It does NOT\naffect the memory used once the topology is built.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_ROO",
+ "description": "Specify the ROO parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM_POINT",
+ "sub_section": "/packages/30/section_definitions/604",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 606,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_CHECK",
- "description": "Check molecules have the same number of atom and names.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241606,10 +240057,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MULTIPLE_UNIT_CELL",
- "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the coordinates\nspecification. The same keyword in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be\nmodified in order to affect the cell specification.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241618,10 +240069,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_NUMBER_OF_ATOMS",
- "description": "Optionally define the number of atoms read from an external file (see\nCOORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241630,101 +240081,115 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_PARA_RES",
- "description": "For a protein, each residue is now considered a molecule",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 607,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION",
+ "description": "Section to define the population of specie as a collective variable.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_USE_G96_VELOCITY",
- "description": "Use the velocities in the G96 coordinate files as the starting velocity",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES",
- "sub_section": "/packages/28/section_definitions/693",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB",
- "sub_section": "/packages/28/section_definitions/694",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF",
- "sub_section": "/packages/28/section_definitions/695",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI_LIST",
- "sub_section": "/packages/28/section_definitions/696",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW_LIST",
- "sub_section": "/packages/28/section_definitions/697",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_N0",
+ "description": "Specify the n0 parameter that sets the coordination of the species.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE",
- "sub_section": "/packages/28/section_definitions/704",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET",
- "sub_section": "/packages/28/section_definitions/711",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 713,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_VELOCITY",
- "description": "The velocities for simple systems or the centroid mode in PI runs, xyz format by default",
- "quantities": [
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_VELOCITY_DEFAULT_KEYWORD",
- "description": "The atomic velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub>\nv<sub>z</sub></big></tt></p>The same order as for the atomic coordinates is\nassumed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241733,136 +240198,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_VELOCITY_PINT_UNIT",
- "description": "Specify the units of measurement for the velocities (currently works only for the\npath integral code). All available CP2K units can be used.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_SIGMA",
+ "description": "Specify the gaussian width of used to build the population istogram.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 714,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS",
- "description": "a subsystem: coordinates, topology, molecules and cell",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL",
- "sub_section": "/packages/28/section_definitions/488",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR",
- "sub_section": "/packages/28/section_definitions/673",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COORD",
- "sub_section": "/packages/28/section_definitions/674",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_COORD",
- "sub_section": "/packages/28/section_definitions/675",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/676",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND",
- "sub_section": "/packages/28/section_definitions/686",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES",
- "sub_section": "/packages/28/section_definitions/689",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/690",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_COORD",
- "sub_section": "/packages/28/section_definitions/691",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_VELOCITY",
- "sub_section": "/packages/28/section_definitions/692",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY",
- "sub_section": "/packages/28/section_definitions/712",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_VELOCITY",
- "sub_section": "/packages/28/section_definitions/713",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION_POINT",
+ "sub_section": "/packages/30/section_definitions/606",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 715,
+ "m_parent_index": 608,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL",
- "description": "parameters needed to calculate energy and forces and describe the system you want to analyze.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_METHOD",
- "description": "Which method should be used to compute forces",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -241873,127 +240243,53 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_STRESS_TENSOR",
- "description": "Controls the calculation of the stress tensor. The combinations defined below are\nnot implemented for all methods.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_BSSE",
- "sub_section": "/packages/28/section_definitions/88",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT",
- "sub_section": "/packages/28/section_definitions/317",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_EIP",
- "sub_section": "/packages/28/section_definitions/318",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_EP",
- "sub_section": "/packages/28/section_definitions/319",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_EXTERNAL_POTENTIAL",
- "sub_section": "/packages/28/section_definitions/320",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MIXED",
- "sub_section": "/packages/28/section_definitions/330",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM",
- "sub_section": "/packages/28/section_definitions/376",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT",
- "sub_section": "/packages/28/section_definitions/393",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES",
- "sub_section": "/packages/28/section_definitions/428",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM",
- "sub_section": "/packages/28/section_definitions/485",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_RESCALE_FORCES",
- "sub_section": "/packages/28/section_definitions/486",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS",
- "sub_section": "/packages/28/section_definitions/714",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 716,
+ "m_parent_index": 609,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_DBCSR_ACC",
- "description": "Configuration options for the ACC-Driver.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM",
+ "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_AVOID_AFTER_BUSY",
- "description": "If enabled, stacks are not processed by the acc-driver after it has signaled\ncongestion during a round of flushing. For the next round of flusing the driver is\nused again.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_ALPHA",
+ "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242004,8 +240300,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_BINNING_BINSIZE",
- "description": "Size of bins used when ordering the stacks with the binning-scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242016,8 +240312,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_BINNING_NBINS",
- "description": "Number of bins used when ordering the stacks with the binning-scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242028,8 +240324,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_MIN_FLOP_PROCESS",
- "description": "Only process stacks with more than the given number of floating-point operations\nper stack-entry (2*m*n*k).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_L",
+ "description": "Specifies the L spherical harmonics from Ylm.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242040,32 +240336,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_MIN_FLOP_SORT",
- "description": "Only sort stacks with more than the given number of floating-point operations per\nstack-entry (2*m*n*k). Alternatively, the stacks are roughly ordered through a\nbinning-scheme by Peter Messmer.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_RCUT",
+ "description": "Specifies the distance cutoff for neighbors.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_POSTERIOR_BUFFERS",
- "description": "Number of transfer-buffers associated with low priority streams.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM_POINT",
+ "sub_section": "/packages/30/section_definitions/608",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 610,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_POSTERIOR_STREAMS",
- "description": "Number of acc streams created with low priority.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242074,10 +240377,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_PRIORITY_BUFFERS",
- "description": "Number of transfer-buffers associated with high priority streams.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242086,10 +240389,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_PRIORITY_STREAMS",
- "description": "Number of acc streams created with high priority.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242098,10 +240401,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_PROCESS_INHOMOGENOUS",
- "description": "If enabled, inhomogenous stacks are also processed by the acc driver.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242112,17 +240415,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 717,
+ "m_parent_index": 611,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_DBCSR",
- "description": "Configuration options for the DBCSR library.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "description": "This section defines the plane. When using this colvar, two plane section must be defined!",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_COMBINED_TYPES",
- "description": "Combine matrix index and data into a single MPI derived data type for\ncommunication (avoid using).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_ATOMS",
+ "description": "Specifies the indexes of 3 atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242133,8 +240436,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_COMM_THREAD_LOAD",
- "description": "If a communications thread is used, specify how much multiplication workload (%)\nthe thread should perform in addition to communication tasks. A negative value\nleaves the decision up to DBCSR.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_DEF_TYPE",
+ "description": "Specify how the plane is defined: either by 3 atoms or by a fixed normal vector.\nAt least one plane must be defined through atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242145,20 +240448,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_MAX_ELEMENTS_PER_BLOCK",
- "description": "Default block size for turning dense matrices in blocked ones",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE_NORMAL_VECTOR",
+ "description": "Alternatively to 3 atoms/points one can define one of the two, planes by defining\nits NORMAL vector.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 612,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_MM_DRIVER",
- "description": "Select which routines to use for matrix block multiplications.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242167,10 +240479,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_MM_STACK_SIZE",
- "description": "Size of multiplication parameter stack. A negative value leaves the decision up to\nDBCSR.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242179,10 +240491,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_MULTREC_LIMIT",
- "description": "Recursion limit of cache oblivious multrec algorithm.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242191,46 +240503,56 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_N_SIZE_MNK_STACKS",
- "description": "Number of stacks to use for distinct atomic sizes (e.g., 2 for a system of mostly\nwaters). A negative value leaves the decision up to DBCSR.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 613,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE",
+ "description": "This section defines the angle between two planes as a collective variables.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_SUBCOMMUNICATORS",
- "description": "Use MPI subcommunicators for transfers that are limited to process grid rows and\ncolumns.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/611",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_USE_COMM_THREAD",
- "description": "During multiplication, use a thread to periodically poll MPI to progress\noutstanding message completions. This is beneficial on systems without a DMA-\ncapable network adapter e.g. Cray XE6.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/612",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 614,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE",
+ "description": "Section to define the angle as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_DBCSR_USE_MPI_ALLOCATION",
- "description": "Allow use of MPI-allocated memory for potentially faster network communication.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the angle.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242243,25 +240565,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_DBCSR_ACC",
- "sub_section": "/packages/28/section_definitions/716",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_POINT",
+ "sub_section": "/packages/30/section_definitions/610",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 718,
+ "m_parent_index": 615,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_FM",
- "description": "Configuration options for the full matrices.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FM_FORCE_BLOCK_SIZE",
- "description": "Ensure for small matrices that the layout is compatible with bigger ones, i.e. no\nsubdivision is performed (can break LAPACK!!!).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242272,8 +240594,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FM_NCOL_BLOCKS",
- "description": "Defines the number of columns per scalapack block in the creation of vlock cyclic\ndense matrices",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242284,8 +240606,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FM_NROW_BLOCKS",
- "description": "Defines the number of rows per scalapack block in the creation of block cyclic\ndense matrices",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242296,8 +240618,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FM_TYPE_OF_MATRIX_MULTIPLICATION",
- "description": "Allows to switch between scalapack pdgemm and dbcsr_multiply. On normal systems\npdgemm is recommended on system with GPU is optimized and can give better\nperformance. NOTE: if DBCSR is employed FORCE_BLOCK_SIZE should be set. The\nperfomance on GPU's dependes crucially on the BLOCK_SIZES. Make sure optimized\nkernels are available.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242308,17 +240630,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 719,
+ "m_parent_index": 616,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_MACHINE_ARCH",
- "description": "Configuration options for the machine architecture.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION",
+ "description": "Section to define the rotation of a bond/line with respect toanother bond/line",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_MEM_POL",
- "description": "Enable memory binding on the compute node.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P1_BOND1",
+ "description": "Specifies the index of atom/point defining the first pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242329,8 +240651,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_MEMORY",
- "description": "The memory banks ID for each MPI process. It will beuse to set memory bank of the\nMPI process",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P1_BOND2",
+ "description": "Specifies the index of atom/point defining the first pointof the second bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242341,8 +240663,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_MPI_REORDERING",
- "description": "Apply a global MPI reordering for the run",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P2_BOND1",
+ "description": "Specifies the index of atom/point defining the second pointof the first bond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242353,32 +240675,60 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_BRANCH",
- "description": "Print machine architecture component organization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_P2_BOND2",
+ "description": "Specifies the index of atom/point defining the second pointof the second\nbond/line.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION_POINT",
+ "sub_section": "/packages/30/section_definitions/615",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 617,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COLVAR_FUNC_INFO",
+ "description": "Specify further data possibly used by colvars, depending on the starting geometry, for computing the functions value.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_FULL",
- "description": "Print full machine architecture",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COLVAR_FUNC_INFO_DEFAULT_KEYWORD",
+ "description": "Colvar function data. The order is an internal order. So if you decide to\nedit/modify/add these values by hand you should know very well what you are\ndoing.!",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 618,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_PROC",
- "description": "Print the process binding in the machine.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242387,10 +240737,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_RESUME",
- "description": "Print the compute node architecture number of components.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242399,10 +240749,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_THREAD_CUR",
- "description": "Print the current threads binding in the machine.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242411,22 +240761,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_THREAD",
- "description": "Print the threads binding in the machine.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 619,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE",
+ "description": "Section to define the conditioned distance as a collective variable.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PROCESS",
- "description": "Core ID for each MPI process of a compute node. It will be used to place the MPI\nprocess.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_DISTANCE",
+ "description": "Specify indexes of atoms/points from which the distance is computed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242435,10 +240794,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_SCHED_MPI",
- "description": "Enable process scheduling on the compute node.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242447,10 +240806,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_SCHED_THREAD",
- "description": "Enable thread scheduling on the compute node.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242459,31 +240818,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_THREAD",
- "description": "Core ID for each thread of a compute node. It will be used to place the thread.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 720,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_PROGRAM_RUN_INFO",
- "description": "controls the printing of initialization controlled by the global section",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242492,10 +240842,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_LAMBDA",
+ "description": "Specify the lambda parameter at the exponent of the conditioned distance function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242504,10 +240854,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242516,10 +240866,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242528,31 +240878,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/618",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 721,
+ "m_parent_index": 620,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_REFERENCES",
- "description": "Controls the printing of the references relevant to the calculations performed",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_REFERENCES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242563,8 +240923,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_REFERENCES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242575,8 +240935,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_REFERENCES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242587,20 +240947,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_REFERENCES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_REFERENCES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242611,17 +240959,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 722,
+ "m_parent_index": 621,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL_TIMINGS",
- "description": "Controls the printing of the timing report at the end of CP2K execution",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION",
+ "description": "Section to define the coordination number as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242632,8 +240980,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ATOMS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nindexes of the third set of atoms/points.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242644,8 +240992,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242656,8 +241004,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242668,8 +241016,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_KINDS_TO_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, here specify\nalternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242680,8 +241028,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_SORT_BY_SELF_TIME",
- "description": "Sort the final timing report by the average self (exclusive) time instead of the\ntotal (inclusive) time of a routine",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242692,29 +241040,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TIMINGS_THRESHOLD",
- "description": "Specify % of CPUTIME above which the contribution will be inserted in the final\ntiming report (e.g. 0.02 = 2%)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 723,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_GLOBAL",
- "description": "Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_ALLTOALL_SGL",
- "description": "All-to-all communication (FFT) should use single precision",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ND_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the denominator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242723,10 +241050,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_BLACS_GRID",
- "description": "how to distribute the processors on the 2d grid needed by BLACS (and thus\nSCALAPACK)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242735,10 +241062,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_BLACS_REPEATABLE",
- "description": "Use a topology for BLACS collectives that is guaranteed to be repeatable on\nhomegeneous architectures",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_NN_B",
+ "description": "For the CV given by the multiplication of two coorination numbers,Sets the value\nof the numerator of the exponential factorin the coordination FUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242747,10 +241074,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_CALLGRAPH_FILE_NAME",
- "description": "Name of the callgraph file, which is writte a the end of the run. If not specified\nthe project name will be used as filename.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242759,10 +241086,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_CALLGRAPH",
- "description": "At the end of the run write a callgraph to file, which contains detailed timing\ninformations. This callgraph can be viewed e.g. with the open-source program\nkcachegrind.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_R0_B",
+ "description": "For the CV given by the multiplication of two coorination numbers, specify the R0\nparameter in the second coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242771,34 +241098,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_ECHO_ALL_HOSTS",
- "description": "Echo a list of hostname and pid for all MPI processes.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_ECHO_INPUT",
- "description": "If the input should be echoed to the output with all the defaults made explicit",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION_POINT",
+ "sub_section": "/packages/30/section_definitions/620",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 622,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_ENABLE_UNSUPPORTED_FEATURES",
- "description": "This keywords enables the usage of unsupported features in a release version. It\naffects ONLY release versions of CP2K (no effects on development versions).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242807,10 +241141,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_EXTENDED_FFT_LENGTHS",
- "description": "Use fft library specific values for the allows number of points in FFTs. The\ndefault is to use the internal FFT lengths. For external fft libraries this may\ncreate an error at the external library level, because the length provided by cp2k\nis not supported by the external library. In this case switch on this keyword to\nobtain, with certain fft libraries, lengths matching the external fft library\nlengths, or larger allowed grids, or grids that more precisely match a given\ncutoff. IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the\nFFT library. A change of FFT library must therefore be considered equivalent to a\nchange of basis, which implies a change of total energy.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242819,10 +241153,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FFT_POOL_SCRATCH_LIMIT",
- "description": "Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a\nbit",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242831,22 +241165,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FFTW_PLAN_TYPE",
- "description": "FFTW can have improved performance if it is allowed to plan with explicit\nmeasurements which strategy is best for a given FFT. While a plan based on\nmeasurements is generally faster, differences in machine load will lead to\ndifferent plans for the same input file, and thus numerics for the FFTs will be\nslightly different from run to run.PATIENT planning is recommended for long ab\ninitio MD runs.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 623,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FFTW_WISDOM_FILE_NAME",
- "description": "The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3.\nUsing wisdom can significantly speed up the FFTs (see the FFTW homepage for\ndetails). Note that wisdom is not transferable between different computer\n(architectures). Wisdom can be generated using the fftw-wisdom tool that is part\nof the fftw installation. cp2k/tools/cp2k-wisdom is a script that contains some\nadditional info, and can help to generate a useful default for /etc/fftw/wisdom or\nparticular values for a given simulation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242855,10 +241198,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_FLUSH_SHOULD_FLUSH",
- "description": "Flush output regularly, enabling this option might degrade performance\nsignificantly on certain machines.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242867,10 +241210,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_OUTPUT_FILE_NAME",
- "description": "Name of the output file. Relevant only if automatically started (through farming\nfor example). If empty uses the project name as basis for it.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242879,22 +241222,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PREFERRED_DIAG_LIBRARY",
- "description": "Specifies the DIAGONALIZATION library. If not availabe ....",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 624,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION",
+ "description": "Section to define functions between two distances as collective variables. The function is defined as d1+coeff*d2",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PREFERRED_FFT_LIBRARY",
- "description": "Specifies the FFT library which should be preferred. If it is not available, use\nFFTW3 if this is linked in, if FFTW3 is not available use FFTSG. Improved\nperformance with FFTW3 can be obtained specifying a proper value for\nFFTW_PLAN_TYPE. Contrary to earlier CP2K versions, all libraries will result in\nthe same grids, i.e. the subset of grids which all FFT libraries can transform.\nSee EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given\ncutoff are needed, or older results need to be reproduced. FFTW3 is often (close\nto) optimal, and well tested with CP2K.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_ATOMS",
+ "description": "Specifies the indexes of atoms/points for the two bonds d1=(1-2) d2=(3-4).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242903,10 +241255,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PRINT_LEVEL",
- "description": "How much output is written out.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_COEFFICIENT",
+ "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242915,22 +241267,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROGRAM_NAME",
- "description": "Which program should be run",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION_POINT",
+ "sub_section": "/packages/30/section_definitions/623",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 625,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PROJECT_NAME",
- "description": "Name of the project (used to build the name of the trajectory, and other files\ngenerated by the program)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242939,10 +241310,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_RUN_TYPE",
- "description": "Type of run that you want to perform Geometry optimization, md, montecarlo,...",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242951,10 +241322,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_SAVE_MEM",
- "description": "Some sections of the input structure are deallocated when not needed, and\nreallocated only when used. This reduces the required maximum memory",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242963,22 +241334,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_SEED",
- "description": "Initial seed for the global (pseudo)random number generator to create a stream of\nnormally Gaussian distributed random numbers.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 626,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE",
+ "description": "Section to define the distance of a point from a plane as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TRACE_MASTER",
- "description": "For parallel TRACEd runs: only the master node writes output.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOM_POINT",
+ "description": "Specifies the atom/point index defining the point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242987,10 +241367,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TRACE_MAX",
- "description": "Limit the total number a given subroutine is printed in the trace. Accounting is\nnot influenced.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_ATOMS_PLANE",
+ "description": "Specifies the indexes of atoms/points defining the plane.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -242999,22 +241379,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TRACE_ROUTINES",
- "description": "A list of routines to trace. If left empty all routines are traced. Accounting is\nnot influenced.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE_POINT",
+ "sub_section": "/packages/30/section_definitions/625",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 627,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE",
+ "description": "Section to define the distance as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_TRACE",
- "description": "If a debug trace of the execution of the program should be written",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the distance.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243023,10 +241422,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_WALLTIME",
- "description": "Maximum execution time for this run. Time in seconds or in HH:MM:SS.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_AXIS",
+ "description": "Define the axes along which the colvar should be evaluated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243039,65 +241438,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_DBCSR",
- "sub_section": "/packages/28/section_definitions/717",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_FM",
- "sub_section": "/packages/28/section_definitions/718",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_MACHINE_ARCH",
- "sub_section": "/packages/28/section_definitions/719",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/720",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_REFERENCES",
- "sub_section": "/packages/28/section_definitions/721",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL_TIMINGS",
- "sub_section": "/packages/28/section_definitions/722",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT",
+ "sub_section": "/packages/30/section_definitions/622",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 724,
+ "m_parent_index": 628,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_BANNER",
- "description": "Controls the printing of the BAND banner",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_BANNER_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243108,8 +241467,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_BANNER_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243120,8 +241479,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_BANNER_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243132,20 +241491,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_BANNER_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_BANNER_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243156,38 +241503,60 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 725,
+ "m_parent_index": 629,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_CI_NEB",
- "description": "Controls parameters for CI-NEB type calculation only.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS",
+ "description": "Section to define the gyration radius as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CI_NEB_NSTEPS_IT",
- "description": "Specify the number of steps of IT-NEB to perform before switching on the CI\nalgorithm",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_ATOMS",
+ "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_KINDS",
+ "description": "Specify alternatively kinds of atoms defining the gyration radius.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS_POINT",
+ "sub_section": "/packages/30/section_definitions/628",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 726,
+ "m_parent_index": 630,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_CONTROL",
- "description": "Setup parameters to control the convergence criteria for BAND",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_MAX_DR",
- "description": "Tolerance on the maximum value of the displacement on the BAND.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243198,8 +241567,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_MAX_FORCE",
- "description": "Tolerance on the maximum value of Forces on the BAND.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243210,8 +241579,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_RMS_DR",
- "description": "Tolerance on RMS displacements on the BAND.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243222,8 +241591,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_RMS_FORCE",
- "description": "Tolerance on RMS Forces on the BAND.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243234,17 +241603,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 727,
+ "m_parent_index": 631,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_INFO",
- "description": "Controls the printing of the convergence criteria during a BAND run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243255,8 +241624,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_NPOINTS",
+ "description": "The number of points in the path",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243267,8 +241636,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243279,41 +241648,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_SHIFT",
+ "description": "Parameter used for shifting each term in the sum",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP_POINT",
+ "sub_section": "/packages/30/section_definitions/630",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 728,
+ "m_parent_index": 632,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_ENERGY",
- "description": "Controls the printing of the ENER file in a BAND run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ENERGY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243324,8 +241691,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ENERGY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243336,8 +241703,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ENERGY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243348,20 +241715,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ENERGY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ENERGY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243372,17 +241727,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 729,
+ "m_parent_index": 633,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO",
- "description": "Controls the printing of diis info during a BAND run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM",
+ "description": "Section to define the formation of a hydronium as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_HYDROGENS",
+ "description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243393,8 +241748,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_LAMBDA",
+ "description": "Specify the LAMBDA parameter in the hydronium function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243405,8 +241760,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_NH",
+ "description": "Specify the NH parameter in the hydronium function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243417,8 +241772,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_OXYGENS",
+ "description": "Specify indexes of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243429,29 +241784,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 730,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS",
- "description": "Activate the DIIS based optimization procedure for BAND",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_CHECK_DIIS",
- "description": "Performes a series of checks on the DIIS solution in order to accept the DIIS\nstep. If set to .FALSE. the only check performed is that the angle between the\nDIIS solution and the reference vector is less than Pi/2. Can be useful if many\nDIIS steps are rejected.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_PNH",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243460,10 +241794,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_MAX_SD_STEPS",
- "description": "Specify the maximum number of SD steps to perform before switching on DIIS (the\nminimum number will always be equal to N_DIIS).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_PNO",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243472,10 +241806,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_MAX_STEPSIZE",
- "description": "Maximum stepsize used for the line search, sometimes this parametercan be reduced\nto stablize the LS for particularly difficult initial geometries",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_P",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243484,10 +241818,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_MAX_STEPS",
- "description": "Specify the maximum number of optimization steps",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_QNH",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243496,10 +241830,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_N_DIIS",
- "description": "Number of history vectors to be used with DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_QNO",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243508,10 +241842,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_NO_LS",
- "description": "Does not perform LS during SD. Useful in combination with a proper STEPSIZE for\nparticularly out of equilibrium starting geometries.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_Q",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243520,10 +241854,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_NP_LS",
- "description": "Number of points used in the line search SD.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_ROH",
+ "description": "Specify the ROH parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243532,10 +241866,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_STEPSIZE",
- "description": "Initial stepsize used for the line search, sometimes this parametercan be reduced\nto stablize DIIS",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_ROO",
+ "description": "Specify the ROO parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243548,25 +241882,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO",
- "sub_section": "/packages/28/section_definitions/729",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM_POINT",
+ "sub_section": "/packages/30/section_definitions/632",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 731,
+ "m_parent_index": 634,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL",
- "description": "Setup parameters to control the temperature during a BAND MD run.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL_TEMP_TOL_STEPS",
- "description": "Specify the number of steps to apply a temperature control",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243577,8 +241911,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL_TEMP_TOL",
- "description": "Specify the tolerance on the temperature for rescaling",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243589,8 +241923,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL_TEMPERATURE",
- "description": "Specify the target temperature",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243601,17 +241947,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 732,
+ "m_parent_index": 635,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL",
- "description": "Setup parameters to control the velocity during a BAND MD run.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION",
+ "description": "Section to define the population of specie as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL_ANNEALING",
- "description": "Specify the annealing coefficient",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243622,8 +241968,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL_PROJ_VELOCITY_VERLET",
- "description": "Uses a Projected Velocity Verlet instead of a normal Velocity Verlet. Every time\nthe cosine between velocities and forces is < 0 velocities are zeroed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243634,29 +241980,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL_SD_LIKE",
- "description": "Zeros velocity at each MD step emulating a steepest descent like(SD_LIKE) approach",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_KINDS_FROM",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 733,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD",
- "description": "Activate the MD based optimization procedure for BAND",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_MAX_STEPS",
- "description": "Specify the maximum number of MD steps",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_KINDS_TO",
+ "description": "Specify alternatively kinds of atoms building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243665,10 +242002,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMPERATURE",
- "description": "Specify the initial temperature",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_N0",
+ "description": "Specify the n0 parameter that sets the coordination of the species.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243677,49 +242014,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TIMESTEP",
- "description": "The length of an integration step",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_ND",
+ "description": "Sets the value of the denominator of the exponential factorin the coordination\nFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL",
- "sub_section": "/packages/28/section_definitions/731",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL",
- "sub_section": "/packages/28/section_definitions/732",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 734,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND",
- "description": "Specify the optimization method for the band",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_NN",
+ "description": "Sets the value of the numerator of the exponential factorin the coordination\nFUNCTION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_OPT_TYPE",
- "description": "Specifies the type optimizer used for the band",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_R0",
+ "description": "Specify the R0 parameter in the coordination function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243728,10 +242050,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_OPTIMIZE_END_POINTS",
- "description": "Performs also an optimization of the end points of the band.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_SIGMA",
+ "description": "Specify the gaussian width of used to build the population istogram.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243744,33 +242066,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS",
- "sub_section": "/packages/28/section_definitions/730",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD",
- "sub_section": "/packages/28/section_definitions/733",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION_POINT",
+ "sub_section": "/packages/30/section_definitions/634",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 735,
+ "m_parent_index": 636,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_PROGRAM_RUN_INFO",
- "description": "Controls the printing basic info about the BAND run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243781,8 +242095,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243793,8 +242107,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243805,8 +242119,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_INITIAL_CONFIGURATION_INFO",
- "description": "Print information for the setup of the initial configuration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 637,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM",
+ "description": "Section to define the Q parameter (crystalline order parameter) as a collective variable.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_ALPHA",
+ "description": "Specifies the width of the Fermi-Dirac style smearing around RCUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243815,10 +242150,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_ATOMS_FROM",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243827,73 +242162,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_ATOMS_TO",
+ "description": "Specify indexes of atoms/points building the coordination variable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 736,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_COORD",
- "description": "The positions for BAND used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_L",
+ "description": "Specifies the L spherical harmonics from Ylm.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 737,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_VELOCITY",
- "description": "The velocities for BAND used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_RCUT",
+ "description": "Specifies the distance cutoff for neighbors.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM_POINT",
+ "sub_section": "/packages/30/section_definitions/636",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 738,
+ "m_parent_index": 638,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_INFO",
- "description": "Controls the printing of each replica info during a BAND run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243904,8 +242231,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243916,8 +242243,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243928,20 +242255,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243952,17 +242267,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 739,
+ "m_parent_index": 639,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA",
- "description": "Specify coordinates and velocities (possibly) of the replica",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING",
+ "description": "Section to define general ring puckering collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_COLLECTIVE",
- "description": "Specifies the value of the collective variables used in the projected BAND method.\nThe order of the values is the order of the COLLECTIVE section in the\nconstraints/restraints section",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243973,8 +242288,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_REPLICA_COORD_FILE_NAME",
- "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_COORDINATE",
+ "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -243987,66 +242302,77 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_COORD",
- "sub_section": "/packages/28/section_definitions/736",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_VELOCITY",
- "sub_section": "/packages/28/section_definitions/737",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING_POINT",
+ "sub_section": "/packages/30/section_definitions/638",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 740,
+ "m_parent_index": 640,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND_STRING_METHOD",
- "description": "Controls parameters for String Method type calculation only.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD",
+ "description": "The positions for RMSD used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_STRING_METHOD_SMOOTHING",
- "description": "Smoothing parameter for the reparametrization of the frames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 641,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME",
+ "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_STRING_METHOD_SPLINE_ORDER",
- "description": "Specify the oder of the spline used in the String Method.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME_COORD",
+ "sub_section": "/packages/30/section_definitions/640",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 741,
+ "m_parent_index": 642,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_BAND",
- "description": "The section that controls a BAND run",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD",
+ "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ALIGN_FRAMES",
- "description": "Enables the alignment of the frames at the beginning of a BAND calculation. This\nkeyword does not affect the rotation of the replicas during a BAND calculation.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_ALIGN_FRAMES",
+ "description": "Whether the reference frames should be aligned to minimize the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244057,8 +242383,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_BAND_TYPE",
- "description": "Specifies the type of BAND calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_ATOMS",
+ "description": "Specify indexes of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244069,8 +242395,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_K_SPRING",
- "description": "Specify the value of the spring constant",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_SUBSET_TYPE",
+ "description": "Define the subsytem used to compute the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244081,68 +242407,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_NPROC_REP",
- "description": "Specify the number of processors to be used per replica environment (for parallel\nruns)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_NUMBER_OF_REPLICA",
- "description": "Specify the number of Replica to use in the BAND",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_POT_TYPE",
- "description": "Specifies the type of potential used in the BAND calculation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_PROC_DIST_TYPE",
- "description": "Specify the topology of the mapping of processors into replicas.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_ROTATE_FRAMES",
- "description": "Compute at each BAND step the RMSD and rotate the frames in order to minimize it.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_USE_COLVARS",
- "description": "Uses a version of the band scheme projected in a subspace of colvars.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_WEIGHTS",
+ "description": "Specify weights of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244155,97 +242421,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_BANNER",
- "sub_section": "/packages/28/section_definitions/724",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_CI_NEB",
- "sub_section": "/packages/28/section_definitions/725",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_CONTROL",
- "sub_section": "/packages/28/section_definitions/726",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_INFO",
- "sub_section": "/packages/28/section_definitions/727",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_ENERGY",
- "sub_section": "/packages/28/section_definitions/728",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND",
- "sub_section": "/packages/28/section_definitions/734",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/735",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_INFO",
- "sub_section": "/packages/28/section_definitions/738",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_REPLICA",
- "sub_section": "/packages/28/section_definitions/739",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND_STRING_METHOD",
- "sub_section": "/packages/28/section_definitions/740",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD_FRAME",
+ "sub_section": "/packages/30/section_definitions/641",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 742,
+ "m_parent_index": 643,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS_RESTART",
- "description": "Controls the printing of Hessian Restart file",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244256,8 +242450,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244268,8 +242462,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244280,41 +242474,60 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 644,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION",
+ "description": "Section to define the torsion as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the torsion.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION_POINT",
+ "sub_section": "/packages/30/section_definitions/643",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 743,
+ "m_parent_index": 645,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS",
- "description": "Provides parameters to tune the BFGS optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED",
+ "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_FILE_NAME",
- "description": "Specifies the name of the file used to read the initial Hessian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244325,8 +242538,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_HESSIAN",
- "description": "Controls the reading of the initial Hessian from file.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_ENERGY_FUNCTION",
+ "description": "Specifies the functional form of the collective variable in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244337,8 +242550,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_TRUST_RADIUS",
- "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244349,8 +242562,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_USE_MODEL_HESSIAN",
- "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244361,39 +242574,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_USE_RAT_FUN_OPT",
- "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS_RESTART",
- "sub_section": "/packages/28/section_definitions/742",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 744,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT",
- "description": "Provides parameters to tune the line search for the two point based line search.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
- "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244402,10 +242596,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
- "description": "Max allowed value for the line search step.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED_VARIABLES",
+ "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244416,17 +242610,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 745,
+ "m_parent_index": 646,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD",
- "description": "Provides parameters to tune the line search for the gold search.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U",
+ "description": "Section to define the energy as a generalized collective variable.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U_MIXED",
+ "sub_section": "/packages/30/section_definitions/645",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 647,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
- "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244437,8 +242648,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
- "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244449,8 +242660,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
- "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244461,68 +242672,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
- "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 746,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH",
- "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_TYPE",
- "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT",
- "sub_section": "/packages/28/section_definitions/744",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD",
- "sub_section": "/packages/28/section_definitions/745",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 747,
+ "m_parent_index": 648,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG",
- "description": "Provides parameters to tune the conjugate gradient optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_FLETCHER_REEVES",
- "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244533,20 +242705,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_MAX_STEEP_STEPS",
- "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_CG_RESTART_LIMIT",
- "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244559,25 +242719,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH",
- "sub_section": "/packages/28/section_definitions/746",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC_POINT",
+ "sub_section": "/packages/30/section_definitions/647",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 748,
+ "m_parent_index": 649,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_LBFGS",
- "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_MAX_F_PER_ITER",
- "description": "Maximum number of force evaluations per iteration(used for the line search)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244588,8 +242748,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_MAX_H_RANK",
- "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244600,8 +242760,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_WANTED_PROJ_GRADIENT",
- "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244612,8 +242772,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_WANTED_REL_F_ERROR",
- "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244624,17 +242784,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 749,
+ "m_parent_index": 650,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT",
- "description": "This section sets the environment for the optimization of the simulation cell. Two possible schemes are available: (1) Zero temperature optimization; (2) Finite\ntemperature optimization.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG",
+ "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_EXTERNAL_PRESSURE",
- "description": "Specifies the external pressure (1 value or the full 9 components of the pressure\ntensor) applied during the cell optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
+ "description": "If enabled, the absolute position of the atoms will be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244645,8 +242805,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_KEEP_ANGLES",
- "description": "Keep angles between the cell vectors constant, but allow the lenghts of the cell\nvectors to change independently. Albeit general, this is most useful for triclinic\ncells, to enforce higher symmetry, see KEEP_SYMMETRY.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_ATOM",
+ "description": "Specifies the index of the atom/point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244657,8 +242817,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_KEEP_SYMMETRY",
- "description": "Keep the requested initial cell symmetry (e.g. during a cell optimisation). The\ninitial symmetry must be specified in the &CELL section.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_COMPONENT",
+ "description": "Define the component of the position vector which will be used as a colvar.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244669,20 +242829,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_MAX_DR",
- "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/649",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 651,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_MAX_FORCE",
- "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244691,10 +242870,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_MAX_ITER",
- "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244703,10 +242882,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_OPTIMIZER",
- "description": "Specify which method to use to perform a geometry optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244715,22 +242894,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_PRESSURE_TOLERANCE",
- "description": "Specifies the Pressure tolerance (compared to the external pressure) to achieve\nduring the cell optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 652,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG",
+ "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_RMS_DR",
- "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_ATOMS",
+ "description": "Specifies the index of the atoms/points A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244739,10 +242927,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_RMS_FORCE",
- "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244751,10 +242939,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_STEP_START_VAL",
- "description": "The starting step value for the CELL_OPT module.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244763,10 +242951,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CELL_OPT_TYPE",
- "description": "Specify which kind of method to use for the optimization of the simulation cell",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244779,86 +242967,254 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS",
- "sub_section": "/packages/28/section_definitions/743",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/651",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 653,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR",
+ "description": "This section specifies the nature of the collective variables.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/613",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG",
- "sub_section": "/packages/28/section_definitions/747",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_ANGLE",
+ "sub_section": "/packages/30/section_definitions/614",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT_LBFGS",
- "sub_section": "/packages/28/section_definitions/748",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_BOND_ROTATION",
+ "sub_section": "/packages/30/section_definitions/616",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 750,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE_RESTRAINT",
- "description": "Activate and specify information on restraint instead of constraint",
- "quantities": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_RESTRAINT_K",
- "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COLVAR_FUNC_INFO",
+ "sub_section": "/packages/30/section_definitions/617",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_CONDITIONED_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/619",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_COORDINATION",
+ "sub_section": "/packages/30/section_definitions/621",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_FUNCTION",
+ "sub_section": "/packages/30/section_definitions/624",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE_POINT_PLANE",
+ "sub_section": "/packages/30/section_definitions/626",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/627",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_GYRATION_RADIUS",
+ "sub_section": "/packages/30/section_definitions/629",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HBP",
+ "sub_section": "/packages/30/section_definitions/631",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_HYDRONIUM",
+ "sub_section": "/packages/30/section_definitions/633",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_POPULATION",
+ "sub_section": "/packages/30/section_definitions/635",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_QPARM",
+ "sub_section": "/packages/30/section_definitions/637",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RING_PUCKERING",
+ "sub_section": "/packages/30/section_definitions/639",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_RMSD",
+ "sub_section": "/packages/30/section_definitions/642",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_TORSION",
+ "sub_section": "/packages/30/section_definitions/644",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_U",
+ "sub_section": "/packages/30/section_definitions/646",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_WC",
+ "sub_section": "/packages/30/section_definitions/648",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_DIAG",
+ "sub_section": "/packages/30/section_definitions/650",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR_XYZ_OUTERDIAG",
+ "sub_section": "/packages/30/section_definitions/652",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 751,
+ "m_parent_index": 654,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE",
- "description": "Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD",
+ "description": "The positions for RMSD used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_COLVAR",
- "description": "Specifies the index (in input file order) of the type of colvar to constrain.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 655,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME",
+ "description": "Specify coordinates of the frame",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_EXCLUDE_MM",
- "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME_COORD",
+ "sub_section": "/packages/30/section_definitions/654",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 656,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP",
+ "description": "Activating this print key will print once a file with the values of the FUNCTION on a grid of COLVAR values in a specified range. GRID_SPACING and RANGE for every COLVAR\nhas to be specified again in the same order as they are in the input.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_EXCLUDE_QM",
- "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244867,10 +243223,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244879,10 +243235,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_MOLECULE",
- "description": "Specifies the index of the molecule kind (in input file order)on which the\nconstraint will be applied. MOLECULE and MOLNAME keyword exclude themself\nmutually.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244891,10 +243247,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_MOLNAME",
- "description": "Specifies the name of the molecule on which the constraint will be applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_GRID_SPACING",
+ "description": "Distance between two gridpoints for the grid on the COLVAR",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244903,10 +243259,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_TARGET_GROWTH",
- "description": "Specifies the growth speed of the target value of the constrained collective\nvariable.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244915,10 +243271,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_TARGET_LIMIT",
- "description": "Specifies the limit of the growth of the target value of the constrained\ncollective variable. By default no limit at the colvar growth is set.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_RANGE",
+ "description": "The range of of the grid of the COLVAR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244927,62 +243283,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_TARGET",
- "description": "Specifies the target value of the constrained collective variable (units depend on\nthe colvar).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/750",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 752,
+ "m_parent_index": 657,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLVAR_RESTART",
- "description": "Specify restart position only for COLVAR restraints.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH",
+ "description": "Section defining a one dimensional reaction path in an Q-dimensional space of colvars. Constraining this colvar, allows to sample the space orthogonal to the reaction path,\nboth in the Q-dimensional colvar and 3N-Q remaining coordinates. For the details of\nthe function see cited literature.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_COLVAR_RESTART_DEFAULT_KEYWORD",
- "description": "The restarting values for COLVAR restraints. The order is an internal order. So if\nyou decide to modify these values by hand first think what you're doing!",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_ALIGN_FRAMES",
+ "description": "Whether the reference frames should be aligned to minimize the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 753,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_CONSTRAINT_INFO",
- "description": "Prints information about iterative constraints solutions",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_ATOMS",
+ "description": "Specify indexes of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -244991,10 +243328,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_DISTANCES_RMSD",
+ "description": "Settings for DISTANCES_RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245003,10 +243340,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FUNCTION",
+ "description": "Specifies the ith element of the vector valued function that defines the reaction\npath. This keyword needs to repeat exactly Q times, and the order must match the\norder of the colvars. The VARIABLE (e.g. T) which parametrises the curve can be\nused as the target of a constraint.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245015,10 +243352,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_LAMBDA",
+ "description": "Specifies the exponent of the Gaussian used in the integral representation of the\ncolvar.The shape of the space orthogonal to the reaction path is defined by this\nchoice. In the limit of large values, it is given by the plane orthogonal to the\npath.In practice, modest values are required for stable numerical integration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245027,73 +243364,105 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_RANGE",
+ "description": "The range of VARIABLE used for the parametrisation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 754,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIX_ATOM_RESTART",
- "description": "Specify restart position only for FIXED_ATOMS restraints.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIX_ATOM_RESTART_DEFAULT_KEYWORD",
- "description": "The restarting position of fixed atoms for restraints. The order is an internal\norder. So if you decide to modify these values by hand first think what you're\ndoing!",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_RMSD",
+ "description": "Settings for RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 755,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS_RESTRAINT",
- "description": "Activate and specify information on restraint instead of constraint",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_RESTRAINT_K",
- "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_STEP_SIZE",
+ "description": "Step size in the numerical integration, a few thousand points are common, and the\nproper number also depends on LAMBDA.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_SUBSET_TYPE",
+ "description": "Define the subsytem used to compute the RMSD",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_VARIABLE",
+ "description": "Specifies the name of the variable that parametrises the FUNCTION defining the\nreaction path.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_COLVAR",
+ "sub_section": "/packages/30/section_definitions/653",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_FRAME",
+ "sub_section": "/packages/30/section_definitions/655",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH_MAP",
+ "sub_section": "/packages/30/section_definitions/656",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 756,
+ "m_parent_index": 658,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS",
- "description": "This section is used to constraint the overall atomic position (X,Y,Z). In case a restraint is specified the value of the TARGET is considered to be the value of the\ncoordinates at the beginning of the run or alternatively the corresponding value in\nthe section: FIX_ATOM_RESTART.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_COMPONENTS_TO_FIX",
- "description": "Specify which components (X,Y,Z or combinations) of the atoms specified in the\nsectionwill be constrained/restrained.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245104,8 +243473,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_EXCLUDE_MM",
- "description": "Does not apply the constraint to the MM region within a QM/MM calculation. This\nkeyword is active only together with MOLNAME",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245116,8 +243485,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_EXCLUDE_QM",
- "description": "Does not apply the constraint to the QM region within a QM/MM calculation. This\nkeyword is active only together with MOLNAME",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245128,32 +243497,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_LIST",
- "description": "Specifies a list of atoms to freeze.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_MM_SUBSYS",
- "description": "In a QM/MM run all MM atoms are fixed according to the argument.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 659,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING",
+ "description": "Section to define general ring puckering collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_MOLNAME",
- "description": "Specifies the name of the molecule to fix",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the ring.At least 4 Atoms are\nneeded.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245162,10 +243528,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_QM_SUBSYS",
- "description": "In a QM/MM run all QM atoms are fixed according to the argument.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_COORDINATE",
+ "description": "Indicate the coordinate to be used. Follow the Cremer-Pople definition for a N\nring.0 is the total puckering variable Q,2..[N/2] are puckering\ncoordinates.-2..-[N/2-1] are puckering angles.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245178,25 +243544,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/755",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING_POINT",
+ "sub_section": "/packages/30/section_definitions/658",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 757,
+ "m_parent_index": 660,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3_RESTRAINT",
- "description": "Activate and specify information on restraint instead of constraint",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD",
+ "description": "The positions for RMSD used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_RESTRAINT_K",
- "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245207,17 +243573,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 758,
+ "m_parent_index": 661,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3",
- "description": "This section is used to set 3x3 (3 atoms and 3 distances) constraints.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME",
+ "description": "Specify coordinates of the frame (number of frames can be either 1 or 2)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_ATOMS",
- "description": "Atoms' index on which apply the constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME_COORD",
+ "sub_section": "/packages/30/section_definitions/660",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 662,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD",
+ "description": "Section to define a CV as function of RMSD computed with respect to given reference configurations. For 2 configurations the colvar is equal to: ss = (RMSDA-\nRMSDB)/(RMSDA+RMSDB), while if only 1 configuration is given, then the colvar is just\nthe RMSD from that frame.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_ALIGN_FRAMES",
+ "description": "Whether the reference frames should be aligned to minimize the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245228,8 +243625,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_DISTANCES",
- "description": "The constrained distances' values.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_ATOMS",
+ "description": "Specify indexes of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245240,8 +243637,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_EXCLUDE_MM",
- "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_SUBSET_TYPE",
+ "description": "Define the subsytem used to compute the RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245252,20 +243649,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_EXCLUDE_QM",
- "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_WEIGHTS",
+ "description": "Specify weights of atoms building the subset.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD_FRAME",
+ "sub_section": "/packages/30/section_definitions/661",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 663,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245274,10 +243690,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_MOLECULE",
- "description": "Specifies the molecule kind number on which constraint will be applied. MOLECULE\nand MOLNAME keyword exclude themself mutually.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245286,62 +243702,74 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_MOLNAME",
- "description": "Specifies the name of the molecule on which the constraint will be applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/757",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 759,
+ "m_parent_index": 664,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6_RESTRAINT",
- "description": "Activate and specify information on restraint instead of constraint",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION",
+ "description": "Section to define the torsion as a collective variables.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_RESTRAINT_K",
- "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the torsion.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION_POINT",
+ "sub_section": "/packages/30/section_definitions/663",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 760,
+ "m_parent_index": 665,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6",
- "description": "This section is used to set 4x6 (4 atoms and 6 distances) constraints.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED",
+ "description": "This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_ATOMS",
- "description": "Atoms' index on which apply the constraint",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_DX",
+ "description": "Parameter used for computing the derivative with the Ridders method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245352,8 +243780,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_DISTANCES",
- "description": "The constrained distances' values.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_ENERGY_FUNCTION",
+ "description": "Specifies the functional form of the collective variable in mathematical notation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245364,8 +243792,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_EXCLUDE_MM",
- "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_ERROR_LIMIT",
+ "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245376,8 +243804,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_EXCLUDE_QM",
- "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_PARAMETERS",
+ "description": "Defines the parameters of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245388,8 +243816,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_UNITS",
+ "description": "Optionally, allows to define valid CP2K unit strings for each parameter value. It\nis assumed that the corresponding parameter value is specified in this unit.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245400,8 +243828,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_MOLECULE",
- "description": "Specifies the molecule number on which constraint will be applied. MOLECULE and\nMOLNAME keyword exclude themself mutually.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_VALUES",
+ "description": "Defines the values of parameter of the functional form",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245412,60 +243840,46 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_MOLNAME",
- "description": "Specifies the name of the molecule on which the constraint will be applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED_VARIABLES",
+ "description": "Defines the variables of the functional form. To allow an efficient mapping the\norder of the energy variables will be considered identical to the order of the\nforce_eval in the force_eval_order list.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/759",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 761,
+ "m_parent_index": 666,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS_RESTRAINT",
- "description": "Activate and specify information on restraint instead of constraint",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U",
+ "description": "Section to define the energy as a generalized collective variable.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_RESTRAINT_K",
- "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U_MIXED",
+ "sub_section": "/packages/30/section_definitions/665",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 762,
+ "m_parent_index": 667,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS",
- "description": "This section is used to set bonds constraints involving Hydrogen atoms",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_ATOM_TYPE",
- "description": "Defines the atoms' type forming a bond with an hydrogen. If not specified the\ndefault bond value of the first molecule is used as constraint target",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245476,8 +243890,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_EXCLUDE_MM",
- "description": "Does not shake HBONDS in the MM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245488,8 +243902,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_EXCLUDE_QM",
- "description": "Does not shake HBONDS in the QM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245500,20 +243914,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_MOLECULE",
- "description": "Specifies the indexes of the molecule kind (in input file order)on which the\nconstraint will be applied. MOLECULE and MOLNAME keyword exclude themself\nmutually.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 668,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC",
+ "description": "Section to define the hbond wannier centre as a collective variables.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_MOLNAME",
- "description": "Specifies the names of the molecule on which the constraint will be applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_ATOMS",
+ "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245522,10 +243945,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_TARGETS",
- "description": "The constrained distances' values for the types defines in ATOM_TYPE.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_WC_RCUT",
+ "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245538,25 +243961,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/761",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC_POINT",
+ "sub_section": "/packages/30/section_definitions/667",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 763,
+ "m_parent_index": 669,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS",
- "description": "Prints out the lagrange multipliers of the specified constraints during an MD.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245567,8 +243990,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245579,8 +244002,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245591,20 +244014,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245615,38 +244026,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 764,
+ "m_parent_index": 670,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE_RESTRAINT",
- "description": "Activate and specify information on restraint instead of constraint",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG",
+ "description": "Section to define the distance of an atom from its starting position ((X-X(0))^2+(Y-Y(0))^2+(Z-Z(0))^2) or part of its components as a collective\nvariable.If absolute_position is specified, instead the CV is represented by the\ninstantaneous position of the atom (only available for X, Y or Z components).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_RESTRAINT_K",
- "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_ABSOLUTE_POSITION",
+ "description": "If enabled, the absolute position of the atoms will be used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 765,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE",
- "description": "This section is used to set a virtual interaction-site constraint.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_ATOMS",
- "description": "Atoms' index on which apply the constraint (v i j k), first is virtual site",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_ATOM",
+ "description": "Specifies the index of the atom/point.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245655,10 +244057,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_EXCLUDE_MM",
- "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_COMPONENT",
+ "description": "Define the component of the position vector which will be used as a colvar.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245667,22 +244069,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_EXCLUDE_QM",
- "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/669",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 671,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT",
+ "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_ATOMS",
+ "description": "Specifies the indexes of atoms defining the geometrical center",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245691,10 +244112,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_MOLECULE",
- "description": "Specifies the molecule number on which constraint will be applied. MOLECULE and\nMOLNAME keyword exclude themself mutually.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_TYPE",
+ "description": "Chooses the type of geometrical point",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245703,10 +244124,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_MOLNAME",
- "description": "Specifies the name of the molecule on which the constraint will be applied.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_WEIGHTS",
+ "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245715,41 +244136,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_PARAMETERS",
- "description": "The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT_XYZ",
+ "description": "Specifies the xyz of the fixed point (if the case)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE_RESTRAINT",
- "sub_section": "/packages/28/section_definitions/764",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 766,
+ "m_parent_index": 672,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT",
- "description": "Section specifying information regarding how to impose constraints on the system.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG",
+ "description": "Section to define the cross term (XA-XA(0))*(XB-XB(0))+(XA-XA(0))*(YB-YB(0)) or part of its components as a collective variable. The final term is given by the product of\nthe components of A with the components of B.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INIT",
- "description": "Apply constraints to the initial position and velocities. Default is to apply\nconstraints only after the first MD step.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_ATOMS",
+ "description": "Specifies the index of the atoms/points A and B.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245760,8 +244171,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_ROLL_TOLERANCE",
- "description": "Set the tolerance for the roll constraint algorithm.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_COMPONENT_A",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom A.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245772,8 +244183,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_CONSTRAINT_SHAKE_TOLERANCE",
- "description": "Set the tolerance for the shake/rattle constraint algorithm.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_COMPONENT_B",
+ "description": "Define the component of the position vector which will be used as a colvar for\natom B.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_PBC",
+ "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245786,97 +244209,226 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE",
- "sub_section": "/packages/28/section_definitions/751",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG_POINT",
+ "sub_section": "/packages/30/section_definitions/671",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 673,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR",
+ "description": "This section specifies the nature of the collective variables.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE_PLANE_PLANE",
+ "sub_section": "/packages/30/section_definitions/492",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLVAR_RESTART",
- "sub_section": "/packages/28/section_definitions/752",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_ANGLE",
+ "sub_section": "/packages/30/section_definitions/493",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_CONSTRAINT_INFO",
- "sub_section": "/packages/28/section_definitions/753",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_BOND_ROTATION",
+ "sub_section": "/packages/30/section_definitions/495",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIX_ATOM_RESTART",
- "sub_section": "/packages/28/section_definitions/754",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COLVAR_FUNC_INFO",
+ "sub_section": "/packages/30/section_definitions/496",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS",
- "sub_section": "/packages/28/section_definitions/756",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR",
+ "sub_section": "/packages/30/section_definitions/541",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3",
- "sub_section": "/packages/28/section_definitions/758",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_CONDITIONED_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/543",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6",
- "sub_section": "/packages/28/section_definitions/760",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_COORDINATION",
+ "sub_section": "/packages/30/section_definitions/545",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS",
- "sub_section": "/packages/28/section_definitions/762",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH",
+ "sub_section": "/packages/30/section_definitions/594",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS",
- "sub_section": "/packages/28/section_definitions/763",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION",
+ "sub_section": "/packages/30/section_definitions/596",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE",
- "sub_section": "/packages/28/section_definitions/765",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE",
+ "sub_section": "/packages/30/section_definitions/598",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE",
+ "sub_section": "/packages/30/section_definitions/599",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_GYRATION_RADIUS",
+ "sub_section": "/packages/30/section_definitions/601",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HBP",
+ "sub_section": "/packages/30/section_definitions/603",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_HYDRONIUM",
+ "sub_section": "/packages/30/section_definitions/605",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_POPULATION",
+ "sub_section": "/packages/30/section_definitions/607",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_QPARM",
+ "sub_section": "/packages/30/section_definitions/609",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_REACTION_PATH",
+ "sub_section": "/packages/30/section_definitions/657",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RING_PUCKERING",
+ "sub_section": "/packages/30/section_definitions/659",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_RMSD",
+ "sub_section": "/packages/30/section_definitions/662",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_TORSION",
+ "sub_section": "/packages/30/section_definitions/664",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_U",
+ "sub_section": "/packages/30/section_definitions/666",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_WC",
+ "sub_section": "/packages/30/section_definitions/668",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_DIAG",
+ "sub_section": "/packages/30/section_definitions/670",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_XYZ_OUTERDIAG",
+ "sub_section": "/packages/30/section_definitions/672",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 767,
+ "m_parent_index": 674,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_DRIVER",
- "description": "This section defines the parameters needed to run in i-PI driver mode.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COORD",
+ "description": "The coordinates for simple systems (like the QM ones) xyz format by default. More complex systems should be given with an external pdb file.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_DRIVER_HOST",
- "description": "Host name for the i-PI server.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COORD_DEFAULT_KEYWORD",
+ "description": "The atomic coordinates in the format:<p><tt>ATOMIC_KIND X Y Z\nMOLNAME</tt></p>The <tt>MOLNAME</tt> is optional. If not provided the molecule\nname is internally created. All other fields after <tt>MOLNAME</tt> are simply\nignored.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245887,8 +244439,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_DRIVER_PORT",
- "description": "Port number for the i-PI server.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COORD_SCALED",
+ "description": "Specify if the coordinateds in input are scaled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245899,8 +244451,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_DRIVER_UNIX",
- "description": "Use a UNIX socket rather than an INET socket.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COORD_UNIT",
+ "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245911,17 +244463,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 768,
+ "m_parent_index": 675,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL",
- "description": "Controls the printing of FP info at startup",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_COORD",
+ "description": "The core coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_COORD_DEFAULT_KEYWORD",
+ "description": "The core particle coordinates in the format:<p><tt>ATOMIC_KIND X Y Z\nATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the core\nparticle belongs to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245932,8 +244484,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_COORD_SCALED",
+ "description": "Specify if the coordinateds in input are scaled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245944,32 +244496,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_COORD_UNIT",
+ "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 676,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_VELOCITY",
+ "description": "The velocities of cores for shell-model potentials, in xyz format",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_CORE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "The core particle velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub>\nv<sub>z</sub></big></tt></p>The same order as for the core particle coordinates is\nassumed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 677,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BASIS",
+ "description": "Section used to specify a general basis set for QM calculations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BASIS_DEFAULT_KEYWORD",
+ "description": "<u>CP2K Basis Set Standard Format</u>\n\n<pre>\n\nElement symbol Name of the basis set Alias names\n\nnset (repeat the following block of lines nset times)\n\nn lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)\n\na(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1)\nc(1,l,nshell(l)), l=lmin,lmax\n\na(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1)\nc(2,l,nshell(l)), l=lmin,lmax\n\n. . . . .\n\n. . . . .\n\n. . . . .\n\na(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1)\nc(nexp-1,l,nshell(l)), l=lmin,lmax\n\na(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1)\nc(nexp,l,nshell(l)), l=lmin,lmax\n\nnset : Number of exponent sets\n\nn : Principle quantum number (only for orbital label printing)\n\nlmax : Maximum angular momentum quantum number l\n\nlmin : Minimum angular momentum quantum number l\n\nnshell(l): Number of shells for angular momentum quantum number l\n\na : Exponent\n\nc : Contraction coefficient\n\n</pre>\n\nSource:\nftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-127-308733/BASIS_MOLOPT_JCP.txt",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -245980,17 +244550,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 769,
+ "m_parent_index": 678,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS",
- "description": "Controls the printing of FP info during flexible partitioning simulations.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA",
+ "description": "alpha spin",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA_L",
+ "description": "Angular momentum quantum number of theorbitals whose occupation is changed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246001,8 +244571,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA_NEL",
+ "description": "Orbital ccupation change per angular momentum quantum number.In unrestricted\ncalculations applied to spin alpha.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246013,8 +244583,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA_N",
+ "description": "Principal quantum number of theorbitals whose occupation is changed. Default is\nthe first not occupied",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 679,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA",
+ "description": "beta spin",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA_L",
+ "description": "Angular momentum quantum number of theorbitals of beta spin whose occupation is\nchanged.Active only for unrestricted calculations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246023,10 +244614,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA_NEL",
+ "description": "Orbital ccupation change per angular momentum quantum number.Applied to spin beta\nand active only in unrestricted calculations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246035,10 +244626,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA_N",
+ "description": "Principal quantum number of theorbitals of beta spin whose occupation is changed.\nDefault is the first not occupied.Active only for unrestricted calculations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246049,17 +244640,56 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 770,
+ "m_parent_index": 680,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING",
- "description": "This section sets up flexible_partitioning",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS",
+ "description": "Define the required atomic orbital occupation assigned in initialization of the density matrix, by adding or subtracting electrons from specific angular momentum\nchannels. It works only with GUESS ATOMIC.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_BIAS",
- "description": "If a bias potential counter-acting the weight term should be applied\n(recommended).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BS_SECTION_PARAMETERS",
+ "description": "controls the activation of the BS section",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_ALPHA",
+ "sub_section": "/packages/30/section_definitions/678",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS_BETA",
+ "sub_section": "/packages/30/section_definitions/679",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 681,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION",
+ "description": "Enforce and control a special (initial) orbital occupation. Note, this feature works only for the methods MULLIKEN and LOWDIN. It should only be used to prepare an initial\nconfiguration. An inadequate parameter choice can easily inhibit SCF convergence.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_EPS_SCF",
+ "description": "The occupation constraint is enforced until this threshold value for the SCF\nconvergence criterion is reached",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246070,8 +244700,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CENTRAL_ATOM",
- "description": "Specifies the central atom.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_MAX_SCF",
+ "description": "The occupation constraint is applied for this number of initial SCF iterations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246082,8 +244712,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_INNER_ATOMS",
- "description": "Specifies the list of atoms that should remain close to the central atom.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_ORBITALS",
+ "description": "Select orbitals and occupation order. An input of 1 to 2*L+1 integer values in the\nrange -L to L defining the M values of the spherical orbitals is expected.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246094,8 +244724,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_INNER_RADIUS",
- "description": "radius of the inner wall",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_SECTION_PARAMETERS",
+ "description": "Controls the activation of the ENFORCE_OCCUPATION section",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246106,8 +244736,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_OUTER_ATOMS",
- "description": "Specifies the list of atoms that should remain far from the central atom.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION_SMEAR",
+ "description": "The occupation constraint is applied with smearing",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 682,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U",
+ "description": "Define the parameters for a DFT+U run",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_EPS_U_RAMPING",
+ "description": "Threshold value (SCF convergence) for incrementing the effective U value when U\nramping is active.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246116,10 +244767,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_OUTER_RADIUS",
- "description": "radius of the outer wall",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_INIT_U_RAMPING_EACH_SCF",
+ "description": "Set the initial U ramping value to zero before each wavefunction optimisation. The\ndefault is to apply U ramping only for the initial wavefunction optimisation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246128,10 +244779,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_SMOOTH_WIDTH",
- "description": "Sets the width of the smooth counting function.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_L",
+ "description": "Angular momentum quantum number of theorbitals to which the correction is applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246140,10 +244791,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_STRENGTH",
- "description": "Sets the force constant of the repulsive harmonic potential",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_SECTION_PARAMETERS",
+ "description": "Controls the activation of the DFT+U section",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246152,10 +244803,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_TEMPERATURE",
- "description": "Sets the temperature parameter that is used in the baising potential.It is\nrecommended to use the actual simulation temperature",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_U_MINUS_J",
+ "description": "Effective parameter U(eff) = U - J",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_U_RAMPING",
+ "description": "Increase the effective U parameter stepwise using the specified increment until\nthe target value given by U_MINUS_J is reached.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246168,69 +244831,67 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL",
- "sub_section": "/packages/28/section_definitions/768",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS",
- "sub_section": "/packages/28/section_definitions/769",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U_ENFORCE_OCCUPATION",
+ "sub_section": "/packages/30/section_definitions/681",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 771,
+ "m_parent_index": 683,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE",
- "description": "Controls the calculation of delta free energies with the alchemical change method.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL",
+ "description": "Section used to specify a geminal basis set for QM calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_EPS_CONV",
- "description": "Set the relative tolerance for the convergence of the free energy derivative",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_NEQUIL_STEPS",
- "description": "Set the number of equilibration steps, skipped to compute averages",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL_DEFAULT_KEYWORD",
+ "description": "CP2K Basis Set Standard Format",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 684,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL",
+ "description": "Section used to specify KG Potentials.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_PARAMETER",
- "description": "Defines the perturbing parameter of the alchemical change tranformation",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL_DEFAULT_KEYWORD",
+ "description": "CP2K KG TNADD Potential Standard Format (TNADD)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 685,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL",
+ "description": "Section used to specify Potentials.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_WEIGHTING_FUNCTION",
- "description": "Specifies the weighting function (umbrella potential, part of the mixing function)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL_DEFAULT_KEYWORD",
+ "description": "CP2K Pseudo Potential Standard Format (GTH, ALL)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246241,17 +244902,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 772,
+ "m_parent_index": 686,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO",
- "description": "Controls the printing of basic and summary information during the Free Energy calculation",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND",
+ "description": "The description of the kind of the atoms (mostly for QM)",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_ALPHA_SCP",
+ "description": "The polarizability for scalar-isotropic polarization using SCP with FIST as the\ndriver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246262,8 +244923,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_BASIS_FIT_NORMALIZATION",
+ "description": "The normalization of the basis set for auxiliary density matrix method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246274,8 +244935,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_BASIS_NORMALIZATION",
+ "description": "The normalization of the auxliliary basis set",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246286,8 +244947,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_BASIS_SET",
+ "description": "The auxliliary basis set (GTO type)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246298,113 +244959,68 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_AUX_FIT_BASIS_SET",
+ "description": "The auxliliary basis set (GTO type) for auxiliary density matrix method",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 773,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS",
- "description": "Colvar force within an extended Lagrangian formalism.Used for RESTART.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS_DEFAULT_KEYWORD",
- "description": "Specified the theta",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BASIS_NORMALIZATION",
+ "description": "The normalization of the auxliliary basis set",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 774,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0",
- "description": "Colvar position within an extended Lagrangian formalism.Used for RESTART.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0_DEFAULT_KEYWORD",
- "description": "Specified the positions",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_BASIS_SET",
+ "description": "The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 775,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS",
- "description": "Colvar Theta within an extended Lagrangian formalism.Used for RESTART.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS_DEFAULT_KEYWORD",
- "description": "Specified the theta",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_CORE_CORRECTION",
+ "description": "Corrects the effective nuclear charge",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 776,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP",
- "description": "Colvar velocities within an extended Lagrangian formalism.Used for RESTART.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP_DEFAULT_KEYWORD",
- "description": "Specified the velocities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_DFTB3_PARAM",
+ "description": "The third order parameter (derivative of hardness) used in diagonal DFTB3\ncorrection.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 777,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN",
- "description": "Parameters controlling the gaussian wall.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN_SIGMA",
- "description": "Specify the width of the gaussian: WW*e^(-((CV-POS)/sigma)^2)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_ELEC_CONF",
+ "description": "Specifies the electronic configration used in construction the atomic initial\nguess (see the pseudo potential file for the default values.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246413,31 +245029,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN_WW",
- "description": "Specify the height of the gaussian: WW*e^(-((CV-POS)/sigma)^2)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_ELEMENT",
+ "description": "The element of the actual kind (if not given it is inferred from the kind name)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 778,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC",
- "description": "Parameters controlling the quadratic wall",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC_DIRECTION",
- "description": "Specify the direction of the wall.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL_BASIS_SET",
+ "description": "The Geminal Gaussian basis set to be used in HF exchange fitting",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246446,31 +245053,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC_K",
- "description": "Specify the value of the quadratic potential constant: K*(CV-POS)^2",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GHOST",
+ "description": "This keyword makes all atoms of this kind ghost atoms, i.e. without pseudo or\nnuclear charge.Useful to just have the basis set at that position (BSSE\ncalculations),or to have a non-interacting particle with BASIS_SET NONE",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 779,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC",
- "description": "Parameters controlling the quartic wall",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC_DIRECTION",
- "description": "Specify the direction of the wall.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_GPW_TYPE",
+ "description": "Force one type to be treated by the GPW scheme, whatever are its primitives, even\nif the GAPW method is used",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246479,52 +245077,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC_K",
- "description": "Specify the value of the quartic potential constant: K*(CV-(POS+/-(1/K^(1/4))))^4",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_HARD_EXP_RADIUS",
+ "description": "The region where the hard density is supposed to be confined(GAPW)(in Bohr,\ndefault is 1.2 for H and 1.512 otherwise)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 780,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_REFLECTIVE",
- "description": "Parameters controlling the reflective wall",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_REFLECTIVE_DIRECTION",
- "description": "Specify the direction of the wall.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_I_SCP",
+ "description": "The dispersion parameter for scalar-isotropic polarization using SCP with FIST as\nthe driver",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 781,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL",
- "description": "Controls the activation of walls on COLVAR during a metadynamic run.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_POSITION",
- "description": "Specify the value of the colvar for the wall position",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL",
+ "description": "The name of the non-additive atomic kinetic energy potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246533,65 +245113,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_TYPE",
- "description": "Specify the type of wall",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_LEBEDEV_GRID",
+ "description": "The number of points for the angular part of the local grid (GAPW)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN",
- "sub_section": "/packages/28/section_definitions/777",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC",
- "sub_section": "/packages/28/section_definitions/778",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC",
- "sub_section": "/packages/28/section_definitions/779",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_REFLECTIVE",
- "sub_section": "/packages/28/section_definitions/780",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 782,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR",
- "description": "This section specify the nature of the collective variables.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_COLVAR",
- "description": "Specifies the colvar on which to apply metadynamics.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_LRI_BASIS_SET",
+ "description": "The local resolution of identity basis set (GTO type)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246600,10 +245137,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_GAMMA",
- "description": "Specifies the friction term in Langevin integration of the collective variable in\nthe extended lagrangian scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_MASS",
+ "description": "The mass of the atom (if negative or non present it is inferred from the element\nsymbol)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246612,10 +245149,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_LAMBDA",
- "description": "Specifies the lambda parameter of the collective variable in the extended\nlagrangian scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_MAX_RAD_LOCAL",
+ "description": "Max radius for the basis functions used to generate the local projectors in GAPW\n[Bohr]",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246624,10 +245161,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_MASS",
- "description": "Specifies the mass parameter of the collective variable in the extended lagrangian\nscheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_MM_RADIUS",
+ "description": "Defines the radius of the electrostatic multipole of the atom in Fist. This radius\napplies to the charge, the dipole and the quadrupole. When zero, the atom is\ntreated as a point multipole, otherwise it is treated as a Gaussian charge\ndistribution with the given radius:\np(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is a normalization\nconstant. In the core-shell model, only the shell is treated as a Gaussian and the\ncore is always a point charge.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246636,62 +245173,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_SCALE",
- "description": "Specifies the scale factor for the following collective variable. The history\ndependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar}\n[EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined\nMETAVAR and nhills is the number of spawned hills.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_NO_OPTIMIZE",
+ "description": "Skip optimization of this type (used in specific basis set or potential\noptimization schemes",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL",
- "sub_section": "/packages/28/section_definitions/781",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 783,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_FILE_NAME",
- "description": "Specify the basename for the NUMBER_OF_WALKERS files used to communicate between the walkers. Absolute path can be input as well together with the filename. One file will\nbe created for each spawned hill.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_FILE_NAME_DEFAULT_KEYWORD",
- "description": "Specified the communication filename for each walker.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL",
+ "description": "The name of the pseudopotential for the defined kind.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 784,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS",
- "description": "Enables and configures the metadynamics using multiple walkers.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_NUMBER_OF_WALKERS",
- "description": "Sets the total number of walkers in the metadynamic run.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_RADIAL_GRID",
+ "description": "The number of points for the radial part of the local grid (GAPW)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246700,10 +245209,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_SECTION_PARAMETERS",
- "description": "Controls the usage of the multiple walkers in a metadynamics run.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_RHO0_EXP_RADIUS",
+ "description": "the radius which defines the atomic region where the hard compensation density is\nconfined.should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals\nHARD_EXP_RADIUS)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246712,10 +245221,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKER_COMM_FREQUENCY",
- "description": "Sets the frequency (in unit of spawned hills) for the communication between the\nseveral walkers, in order to update the local list of hills with the ones coming\nfrom the other walkers",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_RI_AUX_BASIS_SET",
+ "description": "The RI auxliliary basis set used in WF_CORRELATION (GTO type)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246724,10 +245233,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKER_ID",
- "description": "Sets the walker ID for the local metadynamics run.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_SE_P_ORBITALS_ON_H",
+ "description": "Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations. This keyword\napplies only when the KIND is specifying an Hydrogen element. In all other cases\nis simply ignored.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246736,10 +245245,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_STATUS",
- "description": "Stores the status of the several walkers in the local run.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_KIND_SECTION_PARAMETERS",
+ "description": "The name of the kind described in this section.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246752,25 +245261,65 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_FILE_NAME",
- "sub_section": "/packages/28/section_definitions/783",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BASIS",
+ "sub_section": "/packages/30/section_definitions/677",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_BS",
+ "sub_section": "/packages/30/section_definitions/680",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_DFT_PLUS_U",
+ "sub_section": "/packages/30/section_definitions/682",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_GEMINAL",
+ "sub_section": "/packages/30/section_definitions/683",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_KG_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/684",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/685",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 785,
+ "m_parent_index": 687,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_HEIGHT",
- "description": "The height of the spawned hills during metadynamics.Used for RESTART.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_DIPOLES",
+ "description": "Specifies the dipoles of the particles.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_HEIGHT_DEFAULT_KEYWORD",
- "description": "Specify the spawned hills",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_MULTIPOLES_DIPOLES_DEFAULT_KEYWORD",
+ "description": "The dipole components for each atom in the format:<p><tt><big>D<sub>x</sub>\nD<sub>y</sub> D<sub>z</sub></big></tt></p>",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246781,17 +245330,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 786,
+ "m_parent_index": 688,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_INVDT",
- "description": "The inverse of the DELTA_T parameter used for Well-Tempered metadynamics.Used for RESTART.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_QUADRUPOLES",
+ "description": "Specifies the quadrupoles of the particles.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_INVDT_DEFAULT_KEYWORD",
- "description": "Specify the spawned hills",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_MULTIPOLES_QUADRUPOLES_DEFAULT_KEYWORD",
+ "description": "The quadrupole components for each atom in the format:<p><big><tt>Q<sub>xx</sub>\nQ<sub>xy</sub> Q<sub>xz</sub> Q<sub>yy</sub> Q<sub>yz</sub>\nQ<sub>zz</sub></big></tt></p>",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246802,38 +245351,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 787,
+ "m_parent_index": 689,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_POS",
- "description": "The position of the spawned hills during metadynamics.Used for RESTART.",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES",
+ "description": "Specifies the dipoles and quadrupoles for particles.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_POS_DEFAULT_KEYWORD",
- "description": "Specify the spawned hills",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_DIPOLES",
+ "sub_section": "/packages/30/section_definitions/687",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES_QUADRUPOLES",
+ "sub_section": "/packages/30/section_definitions/688",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 788,
+ "m_parent_index": 690,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_SCALE",
- "description": "The scales of the spawned hills during metadynamics.Used for RESTART. When a scale is zero in one or more directions, the Gaussian hill is assumed to be infinitely wide in\nthose directions. The latter can be used to combine spawned hills from multiple 1D\nmetadynamics runs in one multidimensional metadynamics run.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_SCALE_DEFAULT_KEYWORD",
- "description": "Specify the spawned hills",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246844,17 +245397,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 789,
+ "m_parent_index": 691,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN",
- "description": "This section sets parameters to set up a calculation of metadynamics.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_COORD",
+ "description": "The shell coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_COLVAR_AVG_TEMPERATURE_RESTART",
- "description": "COLVAR average temperature. Only for restarting purposes.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_COORD_DEFAULT_KEYWORD",
+ "description": "The shell particle coordinates in the format:<p><tt>ATOMIC_KIND X Y Z\nATOMIC_INDEX</tt></p>The <tt>ATOMIC_INDEX</tt> refers to the atom the shell\nparticle belongs to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246865,8 +245418,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_DELTA_T",
- "description": "If Well-tempered metaD is used, the temperature parameter must be specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_COORD_SCALED",
+ "description": "Specify if the coordinateds in input are scaled.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246877,32 +245430,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_DO_HILLS",
- "description": "This keyword enables the spawning of the hills. Default .FALSE.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_COORD_UNIT",
+ "description": "Specify the unit of measurement for the coordinates in inputAll available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 692,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_VELOCITY",
+ "description": "The velocities of shells for shell-model potentials, in xyz format",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_HILL_TAIL_CUTOFF",
- "description": "By setting this variable larger than 0 the tail of the Gaussian hill is damped to\nzero faster. The Gaussian function is multiplied by a cutoff function that becomes\nactive at |x-X0|>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of the Gaussian\nand SCALE is the width of the Gaussian. For more than one METAVAR X0 and SCALE are\nMETAVAR-dependent. (1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL\n_CUTOFF*SCALE)^Q_EXP)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_SHELL_VELOCITY_DEFAULT_KEYWORD",
+ "description": "The shell particle velocities in the format:<p><tt><big>v<sub>x</sub>\nv<sub>y</sub> v<sub>z</sub></big></tt></p>The same order as for the shell particle\ncoordinates is assumed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 693,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES",
+ "description": "Allows centering the coordinates of the system in the box. The centering point can be defined by the user.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_LAGRANGE",
- "description": "Specifies whether an extended-lagrangian should be used. Default .FALSE.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES_CENTER_POINT",
+ "description": "Specify the point used for centering the coordinates. Default is to center the\nsystem in cell/2.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246911,22 +245482,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_LANGEVIN",
- "description": "If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a\nLANGEVIN scheme.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES_SECTION_PARAMETERS",
+ "description": "Controls the activation of the centering method",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 694,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB",
+ "description": "controls the dumping of the PDB at the starting geometry",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MIN_DISP",
- "description": "Minimum displacement between hills before placing a new hill.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246935,10 +245515,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MIN_NT_HILLS",
- "description": "Specify the minimum MD step interval between spawning two hills. If specified, it\nmust be >= than NT_HILLS. In case MIN_DISP is used, if MIN_DISP is satisfied\nbefore MIN_NT_HILLS MD steps have been performed, the MD will continue without any\nspawning until MIN_NT_HILLS is reached. The default value has the net effect of\nskipping this check.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_CHARGE_BETA",
+ "description": "Write the MM charges to the BETA field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246947,10 +245527,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_NHILLS_START_VAL",
- "description": "The starting value of previously spawned hills",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_CHARGE_EXTENDED",
+ "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246959,10 +245539,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_NT_HILLS",
- "description": "Specify the maximum MD step interval between spawning two hills. When negative, no\nnew hills are spawned and only the hills read from SPAWNED_HILLS_* are in effect.\nThe latteris useful when one wants to add a custom constant bias potential.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_CHARGE_OCCUP",
+ "description": "Write the MM charges to the OCCUP field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246971,10 +245551,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_OLD_HILL_NUMBER",
- "description": "Index of the last hill spawned for this walker.Needed to calculate MIN_DISP",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246983,10 +245563,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_OLD_HILL_STEP",
- "description": "Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -246995,10 +245575,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_P_EXPONENT",
- "description": "Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247007,22 +245587,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_PLUMED_INPUT_FILE",
- "description": "Specify the file name of the external plumed input file",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 695,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF",
+ "description": "controls the dumping of the PSF connectivity",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_Q_EXPONENT",
- "description": "Exponent at the denominator of the cutoff function to damp the tail of the\nGaussian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247031,10 +245620,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SLOW_GROWTH",
- "description": "Let the last hill grow slowly over NT_HILLS.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247043,10 +245632,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_STEP_START_VAL",
- "description": "The starting step value for metadynamics",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247055,10 +245644,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TAMCSTEPS",
- "description": "Number of sampling points for z",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247067,46 +245656,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TEMP_TOL",
- "description": "If a Lagrangian scheme is used the temperature tolerance for the collective\nvariables is specified.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 696,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI_LIST",
+ "description": "Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is\npresent the 1-2 exclusion is applied ONLY to the bonds defined herein. This section\nallows ONLY fine tuning of 1-2 interactions.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TEMPERATURE",
- "description": "If a Lagrangian scheme is used the temperature for the collective variables is\nspecified.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI_LIST_BOND",
+ "description": "Specify the atom kinds involved in the bond for which 1-2 exclusion holds.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 697,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW_LIST",
+ "description": "Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is\npresent the 1-2 exclusion is applied ONLY to the bonds defined herein. This section\nallows ONLY fine tuning of 1-2 interactions.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TIMESTEP",
- "description": "The length of an integration step for colvars (TAMC only)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW_LIST_BOND",
+ "description": "Specify the atom kinds involved in the bond for which 1-2 exclusion holds.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 698,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE",
+ "description": "Section used to add/remove angles in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_USE_PLUMED",
- "description": "Specify whether to use plumed as an external metadynamics driver.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE_ATOMS",
+ "description": "Specifies two atomic index united by a covalent bond",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247115,22 +245731,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_WELL_TEMPERED",
- "description": "This keyword enables Well-tempered metadynamics. Default .FALSE.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE_SECTION_PARAMETERS",
+ "description": "controls the activation of the bond",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 699,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND",
+ "description": "Section used to add/remove bonds in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_WTGAMMA",
- "description": "If Well-tempered metaD is used, the gamma parameter must be specified if not\nDELTA_T.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND_ATOMS",
+ "description": "Specifies two atomic index united by a covalent bond",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247139,113 +245764,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_WW",
- "description": "Specifies the height of the gaussian to spawn. Default 0.1 .",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND_SECTION_PARAMETERS",
+ "description": "controls the activation of the bond",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS",
- "sub_section": "/packages/28/section_definitions/773",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0",
- "sub_section": "/packages/28/section_definitions/774",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS",
- "sub_section": "/packages/28/section_definitions/775",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP",
- "sub_section": "/packages/28/section_definitions/776",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR",
- "sub_section": "/packages/28/section_definitions/782",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS",
- "sub_section": "/packages/28/section_definitions/784",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_HEIGHT",
- "sub_section": "/packages/28/section_definitions/785",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_INVDT",
- "sub_section": "/packages/28/section_definitions/786",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_POS",
- "sub_section": "/packages/28/section_definitions/787",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_SCALE",
- "sub_section": "/packages/28/section_definitions/788",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 790,
+ "m_parent_index": 700,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL",
- "description": "This section specify parameters controlling the convergence of the free energy.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER",
+ "description": "Section used to add/remove improper in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_COARSE_GRAINED_POINTS",
- "description": "Set the minimum amount of coarse grained points to collect before starting the\nstatistical analysis",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER_ATOMS",
+ "description": "Specifies two atomic index united by a covalent bond",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247256,44 +245799,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_COARSE_GRAINED_WIDTH",
- "description": "Width of segments in MD steps to generate the set of coarse grained data,\nproviding a correlation independent data set.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER_SECTION_PARAMETERS",
+ "description": "controls the activation of the bond",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 701,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ISOLATED_ATOMS",
+ "description": "This section specifies the atoms that one considers isolated. Useful when present ions in solution.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_EPS_CONV",
- "description": "Set the relative tolerance for the convergence of the collective variable averages\nused to compute the free energy.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ISOLATED_ATOMS_LIST",
+ "description": "Specifies a list of atomic indexes of the isolated ion",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 702,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS",
+ "description": "This section specifies the input parameters for the construction of neighbor lists.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_K_CONFIDENCE_LIMIT",
- "description": "Set the confidence limit for the Mann-Kendall trend test.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_MAX_COARSE_GRAINED_WIDTH",
- "description": "Max Width of segments in MD steps to generate the set of coarse grained data.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS_GEO_CHECK",
+ "description": "This keyword enables the check that two atoms are never below the minimum value\nused to construct the splines during the construction of the neighbouring list.\nDisabling this keyword avoids CP2K to abort in case two atoms are below the\nminimum value of the radius used to generate the splines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247302,10 +245851,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_SW_CONFIDENCE_LIMIT",
- "description": "Set the confidence limit for the Shapiro-Wilks normality test.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS_NEIGHBOR_LISTS_FROM_SCRATCH",
+ "description": "This keyword enables the building of the neighbouring list from scratch.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247314,10 +245863,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_VN_CONFIDENCE_LIMIT",
- "description": "Set the confidence limit for the Von Neumann serial correlation test.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS_VERLET_SKIN",
+ "description": "Defines the Verlet Skin for the generation of the neighbor lists",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247328,118 +245877,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 791,
+ "m_parent_index": 703,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_UVAR",
- "description": "This section specify the nature of the collective variables used in computing the free energy.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION",
+ "description": "Section used to add/remove torsion in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_UVAR_COLVAR",
- "description": "Specifies the colvar used to compute free energy",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION_ATOMS",
+ "description": "Specifies two atomic index united by a covalent bond",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 792,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION",
- "description": "Controls the calculation of free energy derivatives with the umbrella integration method.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL",
- "sub_section": "/packages/28/section_definitions/790",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_UVAR",
- "sub_section": "/packages/28/section_definitions/791",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 793,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY",
- "description": "Controls the calculation of free energy and free energy derivatives with different possible methods",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METHOD",
- "description": "Defines the method to use to compute free energy.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION_SECTION_PARAMETERS",
+ "description": "controls the activation of the bond",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE",
- "sub_section": "/packages/28/section_definitions/771",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO",
- "sub_section": "/packages/28/section_definitions/772",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN",
- "sub_section": "/packages/28/section_definitions/789",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION",
- "sub_section": "/packages/28/section_definitions/792",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 794,
+ "m_parent_index": 704,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS_RESTART",
- "description": "Controls the printing of Hessian Restart file",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE",
+ "description": "Setup of keywords controlling the generation of the connectivity",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDLENGTH_MAX",
+ "description": "Maximum distance to generate neighbor lists to build connectivity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247450,8 +245931,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDLENGTH_MIN",
+ "description": "Minimum distance to generate neighbor lists to build connectivity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247462,8 +245943,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDPARM_FACTOR",
+ "description": "Used in conjunction with BONDPARM to help determine wheather there is bonding\nbetween two atoms based on a distance criteria.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247474,8 +245955,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BONDPARM",
+ "description": "Used in conjunction with BONDPARM_FACTOR to help determine wheather there is\nbonding between two atoms based on a distance criteria. Can use covalent radii\ninformation or VDW radii information",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247486,120 +245967,91 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_CREATE_MOLECULES",
+ "description": "Create molecules names and definition. Can be used to override the molecules\nspecifications of a possible input connectivity or to create molecules\nspecifications for file types as XYZ, missing of molecules definitions.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 795,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS",
- "description": "Provides parameters to tune the BFGS optimization",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_FILE_NAME",
- "description": "Specifies the name of the file used to read the initial Hessian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_REORDER",
+ "description": "Reorder a list of atomic coordinates into order so it can be packed correctly.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ANGLE",
+ "sub_section": "/packages/30/section_definitions/698",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_HESSIAN",
- "description": "Controls the reading of the initial Hessian from file.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_BOND",
+ "sub_section": "/packages/30/section_definitions/699",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_TRUST_RADIUS",
- "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_IMPROPER",
+ "sub_section": "/packages/30/section_definitions/700",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_USE_MODEL_HESSIAN",
- "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_ISOLATED_ATOMS",
+ "sub_section": "/packages/30/section_definitions/701",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_USE_RAT_FUN_OPT",
- "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_NEIGHBOR_LISTS",
+ "sub_section": "/packages/30/section_definitions/702",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS_RESTART",
- "sub_section": "/packages/28/section_definitions/794",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE_TORSION",
+ "sub_section": "/packages/30/section_definitions/703",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 796,
+ "m_parent_index": 705,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT",
- "description": "Provides parameters to tune the line search for the two point based line search.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES",
+ "description": "Defines new angles",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
- "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
- "description": "Max allowed value for the line search step.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES_DEFAULT_KEYWORD",
+ "description": "Three integer indexes per line defining the new angle Indexes must be relative to\nthe full system and not to the single molecules",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247610,53 +246062,38 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 797,
+ "m_parent_index": 706,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD",
- "description": "Provides parameters to tune the line search for the gold search.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_BONDS",
+ "description": "Defines new bonds",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
- "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
- "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
- "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_BONDS_DEFAULT_KEYWORD",
+ "description": "Two integer indexes per line defining the new bond. Indexes must be relative to\nthe full system and not to the single molecules",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 707,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_IMPROPERS",
+ "description": "Defines new impropers",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
- "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_IMPROPERS_DEFAULT_KEYWORD",
+ "description": "Four integer indexes per line defining the new improper Indexes must be relative\nto the full system and not to the single molecules",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247667,56 +246104,79 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 798,
+ "m_parent_index": 708,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH",
- "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_TORSIONS",
+ "description": "Defines new torsions",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_TYPE",
- "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_TORSIONS_DEFAULT_KEYWORD",
+ "description": "Four integer indexes per line defining the new torsion Indexes must be relative to\nthe full system and not to the single molecules",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 709,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES",
+ "description": "Enables the creation of connecting bridges (bonds, angles, torsions, impropers) between the two or more molecules defined with independent connectivity.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT",
- "sub_section": "/packages/28/section_definitions/796",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES",
+ "sub_section": "/packages/30/section_definitions/705",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD",
- "sub_section": "/packages/28/section_definitions/797",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_BONDS",
+ "sub_section": "/packages/30/section_definitions/706",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_IMPROPERS",
+ "sub_section": "/packages/30/section_definitions/707",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_TORSIONS",
+ "sub_section": "/packages/30/section_definitions/708",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 799,
+ "m_parent_index": 710,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG",
- "description": "Provides parameters to tune the conjugate gradient optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE",
+ "description": "Specify information about the connectivity of single molecules",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_FLETCHER_REEVES",
- "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE_CONN_FILE_FORMAT",
+ "description": "Ways to determine and generate a molecules. Default is to use GENERATE",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247727,8 +246187,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_MAX_STEEP_STEPS",
- "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE_CONN_FILE_NAME",
+ "description": "Specifies the filename that contains the molecular connectivity.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247739,39 +246199,54 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_CG_RESTART_LIMIT",
- "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE_NMOL",
+ "description": "number of molecules",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 711,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET",
+ "description": "Specify the connectivity of a full system specifying the connectivity of the fragments of the system.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH",
- "sub_section": "/packages/28/section_definitions/798",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES",
+ "sub_section": "/packages/30/section_definitions/709",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MOLECULE",
+ "sub_section": "/packages/30/section_definitions/710",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 800,
+ "m_parent_index": 712,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_LBFGS",
- "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY",
+ "description": "Section specifying information regarding how to handle the topology for classical runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_MAX_F_PER_ITER",
- "description": "Maximum number of force evaluations per iteration(used for the line search)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_AUTOGEN_EXCLUDE_LISTS",
+ "description": "When True, the exclude lists are solely based on the bond data in the topology.\nThe (minimal) number of bonds between two atoms is used to determine if the atom\npair is added to an exclusion list. When False, 1-2 exclusion is based on bonds in\nthe topology, 1-3 exclusion is based on bonds and bends in the topology, 1-4\nexclusion is based on bonds, bends and dihedrals in the topology. This implies\nthat a missing dihedral in the topology will cause the corresponding 1-4 pair not\nto be in the exclusion list, in case 1-4 exclusion is requested for VDW or EI\ninteractions.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247782,8 +246257,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_MAX_H_RANK",
- "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CHARGE_BETA",
+ "description": "Read MM charges from the BETA field of PDB file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247794,8 +246269,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_WANTED_PROJ_GRADIENT",
- "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CHARGE_EXTENDED",
+ "description": "Read MM charges from the very last field of PDB file (starting from column 81). No\nlimitations of number of digits.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247806,50 +246281,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_WANTED_REL_F_ERROR",
- "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CHARGE_OCCUP",
+ "description": "Read MM charges from the OCCUP field of PDB file.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 801,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DIMER_VECTOR",
- "description": "Specifies the initial dimer vector (used frequently to restart DIMER calculations). If not provided the starting orientation of the dimer is chosen randomly.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DIMER_VECTOR_DEFAULT_KEYWORD",
- "description": "Specify on each line the components of the dimer vector.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CONN_FILE_FORMAT",
+ "description": "Ways to determine and generate a molecules. Default is to use GENERATE",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 802,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART",
- "description": "Controls the printing of Hessian Restart file",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CONN_FILE_NAME",
+ "description": "Specifies the filename that contains the molecular connectivity.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247858,10 +246315,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_COORD_FILE_FORMAT",
+ "description": "Set up the way in which coordinates will be read.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247870,10 +246327,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_COORD_FILE_NAME",
+ "description": "Specifies the filename that contains coordinates.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247882,10 +246339,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DISABLE_EXCLUSION_LISTS",
+ "description": "Do not build any exclusion lists.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247894,31 +246351,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI",
+ "description": "Specifies which kind of Electrostatic interaction to skip.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 803,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS",
- "description": "Provides parameters to tune the BFGS optimization",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_FILE_NAME",
- "description": "Specifies the name of the file used to read the initial Hessian.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW",
+ "description": "Specifies which kind of Van der Waals interaction to skip.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247927,10 +246375,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_HESSIAN",
- "description": "Controls the reading of the initial Hessian from file.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MEMORY_PROGRESSION_FACTOR",
+ "description": "This keyword is quite technical and should normally not be changed by the user. It\naffects the memory allocation during the construction of the topology. It does NOT\naffect the memory used once the topology is built.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247939,10 +246387,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_TRUST_RADIUS",
- "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_CHECK",
+ "description": "Check molecules have the same number of atom and names.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247951,10 +246399,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_USE_MODEL_HESSIAN",
- "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MULTIPLE_UNIT_CELL",
+ "description": "Specifies the numbers of repetition in space (X, Y, Z) of the defined cell,\nassuming it as a unit cell. This keyword affects only the coordinates\nspecification. The same keyword in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be\nmodified in order to affect the cell specification.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247963,10 +246411,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_USE_RAT_FUN_OPT",
- "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_NUMBER_OF_ATOMS",
+ "description": "Optionally define the number of atoms read from an external file (see\nCOORD_FILE_NAME) if the COORD_FILE_FORMAT CP2K is used",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_PARA_RES",
+ "description": "For a protein, each residue is now considered a molecule",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_TOPOLOGY_USE_G96_VELOCITY",
+ "description": "Use the velocities in the G96 coordinate files as the starting velocity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -247979,25 +246451,73 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART",
- "sub_section": "/packages/28/section_definitions/802",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_CENTER_COORDINATES",
+ "sub_section": "/packages/30/section_definitions/693",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PDB",
+ "sub_section": "/packages/30/section_definitions/694",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF",
+ "sub_section": "/packages/30/section_definitions/695",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_EI_LIST",
+ "sub_section": "/packages/30/section_definitions/696",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_EXCLUDE_VDW_LIST",
+ "sub_section": "/packages/30/section_definitions/697",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_GENERATE",
+ "sub_section": "/packages/30/section_definitions/704",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET",
+ "sub_section": "/packages/30/section_definitions/711",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 804,
+ "m_parent_index": 713,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT",
- "description": "Provides parameters to tune the line search for the two point based line search.",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_VELOCITY",
+ "description": "The velocities for simple systems or the centroid mode in PI runs, xyz format by default",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
- "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_VELOCITY_DEFAULT_KEYWORD",
+ "description": "The atomic velocities in the format:<p><tt><big>v<sub>x</sub> v<sub>y</sub>\nv<sub>z</sub></big></tt></p>The same order as for the atomic coordinates is\nassumed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248008,8 +246528,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
- "description": "Max allowed value for the line search step.",
+ "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_VELOCITY_PINT_UNIT",
+ "description": "Specify the units of measurement for the velocities (currently works only for the\npath integral code). All available CP2K units can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248020,74 +246540,134 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 805,
+ "m_parent_index": 714,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD",
- "description": "Provides parameters to tune the line search for the gold search.",
- "quantities": [
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS",
+ "description": "a subsystem: coordinates, topology, molecules and cell",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
- "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CELL",
+ "sub_section": "/packages/30/section_definitions/488",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
- "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR",
+ "sub_section": "/packages/30/section_definitions/673",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
- "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COORD",
+ "sub_section": "/packages/30/section_definitions/674",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
- "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_COORD",
+ "sub_section": "/packages/30/section_definitions/675",
+ "repeats": true
+ },
+ {
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+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_CORE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/676",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_KIND",
+ "sub_section": "/packages/30/section_definitions/686",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_MULTIPOLES",
+ "sub_section": "/packages/30/section_definitions/689",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/690",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_COORD",
+ "sub_section": "/packages/30/section_definitions/691",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_SHELL_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/692",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY",
+ "sub_section": "/packages/30/section_definitions/712",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/713",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 806,
+ "m_parent_index": 715,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH",
- "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
+ "name": "x_cp2k_section_input_FORCE_EVAL",
+ "description": "parameters needed to calculate energy and forces and describe the system you want to analyze.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_TYPE",
- "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
+ "name": "x_cp2k_input_FORCE_EVAL_METHOD",
+ "description": "Which method should be used to compute forces",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_FORCE_EVAL_STRESS_TENSOR",
+ "description": "Controls the calculation of the stress tensor. The combinations defined below are\nnot implemented for all methods.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248100,33 +246680,113 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT",
- "sub_section": "/packages/28/section_definitions/804",
+ "name": "x_cp2k_section_input_FORCE_EVAL_BSSE",
+ "sub_section": "/packages/30/section_definitions/88",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD",
- "sub_section": "/packages/28/section_definitions/805",
+ "name": "x_cp2k_section_input_FORCE_EVAL_DFT",
+ "sub_section": "/packages/30/section_definitions/317",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_EIP",
+ "sub_section": "/packages/30/section_definitions/318",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_EP",
+ "sub_section": "/packages/30/section_definitions/319",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_EXTERNAL_POTENTIAL",
+ "sub_section": "/packages/30/section_definitions/320",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MIXED",
+ "sub_section": "/packages/30/section_definitions/330",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_MM",
+ "sub_section": "/packages/30/section_definitions/376",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PRINT",
+ "sub_section": "/packages/30/section_definitions/393",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES",
+ "sub_section": "/packages/30/section_definitions/428",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_QMMM",
+ "sub_section": "/packages/30/section_definitions/485",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_RESCALE_FORCES",
+ "sub_section": "/packages/30/section_definitions/486",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS",
+ "sub_section": "/packages/30/section_definitions/714",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 807,
+ "m_parent_index": 716,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG",
- "description": "Provides parameters to tune the conjugate gradient optimization",
+ "name": "x_cp2k_section_input_GLOBAL_DBCSR_ACC",
+ "description": "Configuration options for the ACC-Driver.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_FLETCHER_REEVES",
- "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_AVOID_AFTER_BUSY",
+ "description": "If enabled, stacks are not processed by the acc-driver after it has signaled\ncongestion during a round of flushing. For the next round of flusing the driver is\nused again.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248137,8 +246797,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_MAX_STEEP_STEPS",
- "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_BINNING_BINSIZE",
+ "description": "Size of bins used when ordering the stacks with the binning-scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248149,39 +246809,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_RESTART_LIMIT",
- "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_BINNING_NBINS",
+ "description": "Number of bins used when ordering the stacks with the binning-scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH",
- "sub_section": "/packages/28/section_definitions/806",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 808,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS",
- "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_MIN_FLOP_PROCESS",
+ "description": "Only process stacks with more than the given number of floating-point operations\nper stack-entry (2*m*n*k).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_MAX_F_PER_ITER",
- "description": "Maximum number of force evaluations per iteration(used for the line search)",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_MIN_FLOP_SORT",
+ "description": "Only sort stacks with more than the given number of floating-point operations per\nstack-entry (2*m*n*k). Alternatively, the stacks are roughly ordered through a\nbinning-scheme by Peter Messmer.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248190,10 +246843,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_MAX_H_RANK",
- "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_POSTERIOR_BUFFERS",
+ "description": "Number of transfer-buffers associated with low priority streams.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248202,10 +246855,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_WANTED_PROJ_GRADIENT",
- "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_POSTERIOR_STREAMS",
+ "description": "Number of acc streams created with low priority.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248214,10 +246867,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_WANTED_REL_F_ERROR",
- "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_PRIORITY_BUFFERS",
+ "description": "Number of transfer-buffers associated with high priority streams.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_PRIORITY_STREAMS",
+ "description": "Number of acc streams created with high priority.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_ACC_PROCESS_INHOMOGENOUS",
+ "description": "If enabled, inhomogenous stacks are also processed by the acc driver.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248228,17 +246905,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 809,
+ "m_parent_index": 717,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT",
- "description": "This section sets the environment for the optimization of the rotation of the Dimer.",
+ "name": "x_cp2k_section_input_GLOBAL_DBCSR",
+ "description": "Configuration options for the DBCSR library.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_MAX_DR",
- "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_COMBINED_TYPES",
+ "description": "Combine matrix index and data into a single MPI derived data type for\ncommunication (avoid using).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248249,8 +246926,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_MAX_FORCE",
- "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_COMM_THREAD_LOAD",
+ "description": "If a communications thread is used, specify how much multiplication workload (%)\nthe thread should perform in addition to communication tasks. A negative value\nleaves the decision up to DBCSR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248261,8 +246938,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_MAX_ITER",
- "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_MAX_ELEMENTS_PER_BLOCK",
+ "description": "Default block size for turning dense matrices in blocked ones",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248273,8 +246950,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_OPTIMIZER",
- "description": "Specify which method to use to perform a geometry optimization.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_MM_DRIVER",
+ "description": "Select which routines to use for matrix block multiplications.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248285,8 +246962,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_RMS_DR",
- "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_MM_STACK_SIZE",
+ "description": "Size of multiplication parameter stack. A negative value leaves the decision up to\nDBCSR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248297,8 +246974,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_RMS_FORCE",
- "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_MULTREC_LIMIT",
+ "description": "Recursion limit of cache oblivious multrec algorithm.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248309,55 +246986,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_STEP_START_VAL",
- "description": "The starting step value for the ROT_OPT module.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS",
- "sub_section": "/packages/28/section_definitions/803",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG",
- "sub_section": "/packages/28/section_definitions/807",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS",
- "sub_section": "/packages/28/section_definitions/808",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 810,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER",
- "description": "Specifies parameters for Dimer Method",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ANGLE_TOLERANCE",
- "description": "This keyword sets the value of the tolerance angle for the line search performed\nto optimize the orientation of the dimer.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_N_SIZE_MNK_STACKS",
+ "description": "Number of stacks to use for distinct atomic sizes (e.g., 2 for a system of mostly\nwaters). A negative value leaves the decision up to DBCSR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248366,10 +246996,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DR",
- "description": "This keyword sets the value for the DR parameter.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_SUBCOMMUNICATORS",
+ "description": "Use MPI subcommunicators for transfers that are limited to process grid rows and\ncolumns.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248378,49 +247008,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_INTERPOLATE_GRADIENT",
- "description": "This keyword controls the interpolation of the gradient whenever possible during\nthe optimization of the Dimer. The use of this keywords saves 1 evaluation of\nenergy/forces.",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_USE_COMM_THREAD",
+ "description": "During multiplication, use a thread to periodically poll MPI to progress\noutstanding message completions. This is beneficial on systems without a DMA-\ncapable network adapter e.g. Cray XE6.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DIMER_VECTOR",
- "sub_section": "/packages/28/section_definitions/801",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT",
- "sub_section": "/packages/28/section_definitions/809",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 811,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE",
- "description": "Specifies parameters to perform a transition state search",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_METHOD",
- "description": "Specify which kind of method to use for locating transition states",
+ "name": "x_cp2k_input_GLOBAL_DBCSR_USE_MPI_ALLOCATION",
+ "description": "Allow use of MPI-allocated memory for potentially faster network communication.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248433,25 +247036,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER",
- "sub_section": "/packages/28/section_definitions/810",
+ "name": "x_cp2k_section_input_GLOBAL_DBCSR_ACC",
+ "sub_section": "/packages/30/section_definitions/716",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 812,
+ "m_parent_index": 718,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT",
- "description": "This section sets the environment of the geometry optimizer.",
+ "name": "x_cp2k_section_input_GLOBAL_FM",
+ "description": "Configuration options for the full matrices.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_MAX_DR",
- "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
+ "name": "x_cp2k_input_GLOBAL_FM_FORCE_BLOCK_SIZE",
+ "description": "Ensure for small matrices that the layout is compatible with bigger ones, i.e. no\nsubdivision is performed (can break LAPACK!!!).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248462,8 +247065,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_MAX_FORCE",
- "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
+ "name": "x_cp2k_input_GLOBAL_FM_NCOL_BLOCKS",
+ "description": "Defines the number of columns per scalapack block in the creation of vlock cyclic\ndense matrices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248474,8 +247077,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_MAX_ITER",
- "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
+ "name": "x_cp2k_input_GLOBAL_FM_NROW_BLOCKS",
+ "description": "Defines the number of rows per scalapack block in the creation of block cyclic\ndense matrices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248486,20 +247089,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_OPTIMIZER",
- "description": "Specify which method to use to perform a geometry optimization.",
+ "name": "x_cp2k_input_GLOBAL_FM_TYPE_OF_MATRIX_MULTIPLICATION",
+ "description": "Allows to switch between scalapack pdgemm and dbcsr_multiply. On normal systems\npdgemm is recommended on system with GPU is optimized and can give better\nperformance. NOTE: if DBCSR is employed FORCE_BLOCK_SIZE should be set. The\nperfomance on GPU's dependes crucially on the BLOCK_SIZES. Make sure optimized\nkernels are available.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 719,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_GLOBAL_MACHINE_ARCH",
+ "description": "Configuration options for the machine architecture.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_RMS_DR",
- "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_MEM_POL",
+ "description": "Enable memory binding on the compute node.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248508,10 +247120,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_RMS_FORCE",
- "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_MEMORY",
+ "description": "The memory banks ID for each MPI process. It will beuse to set memory bank of the\nMPI process",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248520,10 +247132,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_STEP_START_VAL",
- "description": "The starting step value for the GEO_OPT module.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_MPI_REORDERING",
+ "description": "Apply a global MPI reordering for the run",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248532,65 +247144,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_GEO_OPT_TYPE",
- "description": "Specify which kind of geometry optimization to perform",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_BRANCH",
+ "description": "Print machine architecture component organization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS",
- "sub_section": "/packages/28/section_definitions/795",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG",
- "sub_section": "/packages/28/section_definitions/799",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_FULL",
+ "description": "Print full machine architecture",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_LBFGS",
- "sub_section": "/packages/28/section_definitions/800",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_PROC",
+ "description": "Print the process binding in the machine.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE",
- "sub_section": "/packages/28/section_definitions/811",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 813,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_AVBMC",
- "description": "Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) which explores cluster formation and destruction. Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282\n(2001).",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_AVBMC_AVBMC_ATOM",
- "description": "The target atom for an AVBMC swap move for each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_RESUME",
+ "description": "Print the compute node architecture number of components.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248599,10 +247192,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_AVBMC_AVBMC_RMAX",
- "description": "The outer radius for an AVBMC swap move, in angstroms, for every molecule type.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_THREAD_CUR",
+ "description": "Print the current threads binding in the machine.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248611,10 +247204,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_AVBMC_AVBMC_RMIN",
- "description": "The inner radius for an AVBMC swap move, in angstroms for every molecule type.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PRINT_THREAD",
+ "description": "Print the threads binding in the machine.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248623,52 +247216,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_AVBMC_PBIAS",
- "description": "The probability of swapping to an inner region in an AVBMC swap move for each\nmolecule type.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_PROCESS",
+ "description": "Core ID for each MPI process of a compute node. It will be used to place the MPI\nprocess.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 814,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_BOX_DISPLACEMENTS",
- "description": "Maximum displacements for any move that is performed on each simulation box.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_BOX_DISPLACEMENTS_RMVOLUME",
- "description": "Maximum volume displacement, in angstrom**3.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_SCHED_MPI",
+ "description": "Enable process scheduling on the compute node.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 815,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS",
- "description": "Maximum displacements for every move type that requires a value for each molecular type in the simulation.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMANGLE",
- "description": "Maximum bond angle displacement, in degrees, for each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_SCHED_THREAD",
+ "description": "Enable thread scheduling on the compute node.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248677,22 +247252,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMBOND",
- "description": "Maximum bond length displacement, in angstroms, for each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_MACHINE_ARCH_THREAD",
+ "description": "Core ID for each thread of a compute node. It will be used to place the thread.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 720,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_GLOBAL_PROGRAM_RUN_INFO",
+ "description": "controls the printing of initialization controlled by the global section",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMDIHEDRAL",
- "description": "Maximum dihedral angle distplacement, in degrees, for each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248701,10 +247285,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMROT",
- "description": "Maximum rotational displacement, in degrees, for each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248713,56 +247297,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMTRANS",
- "description": "Maximum translational displacement, in angstroms, for each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 816,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS",
- "description": "The maximum displacements for all attempted moves.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_BOX_DISPLACEMENTS",
- "sub_section": "/packages/28/section_definitions/814",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS",
- "sub_section": "/packages/28/section_definitions/815",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 817,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES",
- "description": "Probabilities of attempting various moves types on the box.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES_PMHMC_BOX",
- "description": "The probability of attempting a HMC move on this box.",
+ "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248771,10 +247321,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES_PMVOL_BOX",
- "description": "The probability of attempting a volume move on this box (GEMC_NpT).",
+ "name": "x_cp2k_input_GLOBAL_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248785,17 +247335,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 818,
+ "m_parent_index": 721,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES",
- "description": "Probabilities of attempting various moves types on the various molecular types present in the simulation.",
+ "name": "x_cp2k_section_input_GLOBAL_REFERENCES",
+ "description": "Controls the printing of the references relevant to the calculations performed",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMAVBMC_MOL",
- "description": "The probability of attempting an AVBMC swap move on each molecule type.",
+ "name": "x_cp2k_input_GLOBAL_REFERENCES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248806,8 +247356,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMROT_MOL",
- "description": "The probability of attempting a molecule rotation of a given molecule type.",
+ "name": "x_cp2k_input_GLOBAL_REFERENCES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248818,8 +247368,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMSWAP_MOL",
- "description": "The probability of attempting a molecule swap of a given molecule type.",
+ "name": "x_cp2k_input_GLOBAL_REFERENCES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248830,8 +247380,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMTRAION_MOL",
- "description": "The probability of attempting a conformational change of a given molecule type.",
+ "name": "x_cp2k_input_GLOBAL_REFERENCES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248842,8 +247392,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMTRANS_MOL",
- "description": "The probability of attempting a molecule translation of a given molecule type.",
+ "name": "x_cp2k_input_GLOBAL_REFERENCES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248854,17 +247404,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 819,
+ "m_parent_index": 722,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES",
- "description": "Parameters for fraction of moves performed for each move type.",
+ "name": "x_cp2k_section_input_GLOBAL_TIMINGS",
+ "description": "Controls the printing of the timing report at the end of CP2K execution",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMAVBMC",
- "description": "The probability of attempting an AVBMC swap move.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248875,8 +247425,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMHMC",
- "description": "The probability of attempting a hybrid MC move.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248887,8 +247437,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMSWAP",
- "description": "The probability of attempting a swap move.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248899,8 +247449,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMTRAION",
- "description": "The probability of attempting a conformational change.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248911,8 +247461,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMTRANS",
- "description": "The probability of attempting a molecule translation.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248923,47 +247473,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMVOLUME",
- "description": "The probability of attempting a volume move.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES",
- "sub_section": "/packages/28/section_definitions/817",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES",
- "sub_section": "/packages/28/section_definitions/818",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 820,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_UPDATES",
- "description": "Frequency for updating move maximum displacements.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_UPDATES_IUPTRANS",
- "description": "Every iuptrans steps update maximum translation/rotation/configurational changes.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_SORT_BY_SELF_TIME",
+ "description": "Sort the final timing report by the average self (exclusive) time instead of the\ntotal (inclusive) time of a routine",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248972,10 +247483,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVE_UPDATES_IUPVOLUME",
- "description": "Every iupvolume steps update maximum volume displacement.",
+ "name": "x_cp2k_input_GLOBAL_TIMINGS_THRESHOLD",
+ "description": "Specify % of CPUTIME above which the contribution will be inserted in the final\ntiming report (e.g. 0.02 = 2%)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -248986,17 +247497,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 821,
+ "m_parent_index": 723,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MC",
- "description": "This section sets parameters to set up a MonteCarlo calculation.",
+ "name": "x_cp2k_section_input_GLOBAL",
+ "description": "Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_BOX2_FILE_NAME",
- "description": "For GEMC, the name of the input file for the other box.",
+ "name": "x_cp2k_input_GLOBAL_ALLTOALL_SGL",
+ "description": "All-to-all communication (FFT) should use single precision",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249007,8 +247518,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_CELL_FILE_NAME",
- "description": "The file to print current cell length info to.",
+ "name": "x_cp2k_input_GLOBAL_BLACS_GRID",
+ "description": "how to distribute the processors on the 2d grid needed by BLACS (and thus\nSCALAPACK)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249019,8 +247530,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_COORDINATE_FILE_NAME",
- "description": "The file to print the current coordinates to.",
+ "name": "x_cp2k_input_GLOBAL_BLACS_REPEATABLE",
+ "description": "Use a topology for BLACS collectives that is guaranteed to be repeatable on\nhomegeneous architectures",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249031,8 +247542,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_DATA_FILE_NAME",
- "description": "The file to print current configurational info to.",
+ "name": "x_cp2k_input_GLOBAL_CALLGRAPH_FILE_NAME",
+ "description": "Name of the callgraph file, which is writte a the end of the run. If not specified\nthe project name will be used as filename.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249043,8 +247554,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_DISCRETE_STEP",
- "description": "The size of the discrete volume move step, in angstroms.",
+ "name": "x_cp2k_input_GLOBAL_CALLGRAPH",
+ "description": "At the end of the run write a callgraph to file, which contains detailed timing\ninformations. This callgraph can be viewed e.g. with the open-source program\nkcachegrind.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249055,8 +247566,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_ENERGY_FILE_NAME",
- "description": "The file to print current energies to.",
+ "name": "x_cp2k_input_GLOBAL_ECHO_ALL_HOSTS",
+ "description": "Echo a list of hostname and pid for all MPI processes.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249067,8 +247578,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_ENSEMBLE",
- "description": "Specify the type of simulation",
+ "name": "x_cp2k_input_GLOBAL_ECHO_INPUT",
+ "description": "If the input should be echoed to the output with all the defaults made explicit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249079,8 +247590,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_ETA",
- "description": "The free energy bias (in Kelvin) for swapping a molecule of each type into this\nbox.",
+ "name": "x_cp2k_input_GLOBAL_ENABLE_UNSUPPORTED_FEATURES",
+ "description": "This keywords enables the usage of unsupported features in a release version. It\naffects ONLY release versions of CP2K (no effects on development versions).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249091,8 +247602,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_IPRINT",
- "description": "Prints coordinate/cell/etc information every IPRINT steps.",
+ "name": "x_cp2k_input_GLOBAL_EXTENDED_FFT_LENGTHS",
+ "description": "Use fft library specific values for the allows number of points in FFTs. The\ndefault is to use the internal FFT lengths. For external fft libraries this may\ncreate an error at the external library level, because the length provided by cp2k\nis not supported by the external library. In this case switch on this keyword to\nobtain, with certain fft libraries, lengths matching the external fft library\nlengths, or larger allowed grids, or grids that more precisely match a given\ncutoff. IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the\nFFT library. A change of FFT library must therefore be considered equivalent to a\nchange of basis, which implies a change of total energy.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249103,8 +247614,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_LBIAS",
- "description": "Dictates if we presample moves with a different potential.",
+ "name": "x_cp2k_input_GLOBAL_FFT_POOL_SCRATCH_LIMIT",
+ "description": "Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a\nbit",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249115,8 +247626,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_LDISCRETE",
- "description": "Changes the volume of the box in discrete steps, one side at a time.",
+ "name": "x_cp2k_input_GLOBAL_FFTW_PLAN_TYPE",
+ "description": "FFTW can have improved performance if it is allowed to plan with explicit\nmeasurements which strategy is best for a given FFT. While a plan based on\nmeasurements is generally faster, differences in machine load will lead to\ndifferent plans for the same input file, and thus numerics for the FFTs will be\nslightly different from run to run.PATIENT planning is recommended for long ab\ninitio MD runs.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249127,8 +247638,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_LSTOP",
- "description": "Makes nstep in terms of steps, instead of cycles.",
+ "name": "x_cp2k_input_GLOBAL_FFTW_WISDOM_FILE_NAME",
+ "description": "The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3.\nUsing wisdom can significantly speed up the FFTs (see the FFTW homepage for\ndetails). Note that wisdom is not transferable between different computer\n(architectures). Wisdom can be generated using the fftw-wisdom tool that is part\nof the fftw installation. cp2k/tools/cp2k-wisdom is a script that contains some\nadditional info, and can help to generate a useful default for /etc/fftw/wisdom or\nparticular values for a given simulation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249139,8 +247650,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MAX_DISP_FILE_NAME",
- "description": "The file to print current maximum displacement info to.",
+ "name": "x_cp2k_input_GLOBAL_FLUSH_SHOULD_FLUSH",
+ "description": "Flush output regularly, enabling this option might degrade performance\nsignificantly on certain machines.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249151,8 +247662,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOLECULES_FILE_NAME",
- "description": "The file to print the number of molecules to.",
+ "name": "x_cp2k_input_GLOBAL_OUTPUT_FILE_NAME",
+ "description": "Name of the output file. Relevant only if automatically started (through farming\nfor example). If empty uses the project name as basis for it.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249163,8 +247674,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_MOVES_FILE_NAME",
- "description": "The file to print the move statistics to.",
+ "name": "x_cp2k_input_GLOBAL_PREFERRED_DIAG_LIBRARY",
+ "description": "Specifies the DIAGONALIZATION library. If not availabe ....",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249175,8 +247686,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_NMOVES",
- "description": "Specifies the number of classical moves between energy evaluations.",
+ "name": "x_cp2k_input_GLOBAL_PREFERRED_FFT_LIBRARY",
+ "description": "Specifies the FFT library which should be preferred. If it is not available, use\nFFTW3 if this is linked in, if FFTW3 is not available use FFTSG. Improved\nperformance with FFTW3 can be obtained specifying a proper value for\nFFTW_PLAN_TYPE. Contrary to earlier CP2K versions, all libraries will result in\nthe same grids, i.e. the subset of grids which all FFT libraries can transform.\nSee EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given\ncutoff are needed, or older results need to be reproduced. FFTW3 is often (close\nto) optimal, and well tested with CP2K.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249187,8 +247698,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_NSTEP",
- "description": "Specifies the number of MC cycles.",
+ "name": "x_cp2k_input_GLOBAL_PRINT_LEVEL",
+ "description": "How much output is written out.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249199,8 +247710,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_NSWAPMOVES",
- "description": "How many insertions to try per swap move.",
+ "name": "x_cp2k_input_GLOBAL_PROGRAM_NAME",
+ "description": "Which program should be run",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249211,8 +247722,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_NVIRIAL",
- "description": "Use this many random orientations to compute the second virial coefficient\n(ENSEMBLE=VIRIAL)",
+ "name": "x_cp2k_input_GLOBAL_PROJECT_NAME",
+ "description": "Name of the project (used to build the name of the trajectory, and other files\ngenerated by the program)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249223,8 +247734,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_PRESSURE",
- "description": "The pressure for NpT simulations, in bar.",
+ "name": "x_cp2k_input_GLOBAL_RUN_TYPE",
+ "description": "Type of run that you want to perform Geometry optimization, md, montecarlo,...",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249235,8 +247746,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_RANDOMTOSKIP",
- "description": "Number of random numbers from the acceptance/rejection stream to skip",
+ "name": "x_cp2k_input_GLOBAL_SAVE_MEM",
+ "description": "Some sections of the input structure are deallocated when not needed, and\nreallocated only when used. This reduces the required maximum memory",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249247,8 +247758,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_RESTART_FILE_NAME",
- "description": "Name of the restart file for MC information.",
+ "name": "x_cp2k_input_GLOBAL_SEED",
+ "description": "Initial seed for the global (pseudo)random number generator to create a stream of\nnormally Gaussian distributed random numbers.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249259,8 +247770,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_RESTART",
- "description": "Read initial configuration from restart file.",
+ "name": "x_cp2k_input_GLOBAL_TRACE_MASTER",
+ "description": "For parallel TRACEd runs: only the master node writes output.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249271,8 +247782,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_TEMPERATURE",
- "description": "The temperature of the simulation, in Kelvin.",
+ "name": "x_cp2k_input_GLOBAL_TRACE_MAX",
+ "description": "Limit the total number a given subroutine is printed in the trace. Accounting is\nnot influenced.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249283,8 +247794,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_VIRIAL_TEMPS",
- "description": "The temperatures you wish to compute the virial coefficient for. Only used if\nensemble=VIRIAL.",
+ "name": "x_cp2k_input_GLOBAL_TRACE_ROUTINES",
+ "description": "A list of routines to trace. If left empty all routines are traced. Accounting is\nnot influenced.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_TRACE",
+ "description": "If a debug trace of the execution of the program should be written",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 26,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_GLOBAL_WALLTIME",
+ "description": "Maximum execution time for this run. Time in seconds or in HH:MM:SS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249297,49 +247832,65 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_AVBMC",
- "sub_section": "/packages/28/section_definitions/813",
+ "name": "x_cp2k_section_input_GLOBAL_DBCSR",
+ "sub_section": "/packages/30/section_definitions/717",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS",
- "sub_section": "/packages/28/section_definitions/816",
+ "name": "x_cp2k_section_input_GLOBAL_FM",
+ "sub_section": "/packages/30/section_definitions/718",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES",
- "sub_section": "/packages/28/section_definitions/819",
+ "name": "x_cp2k_section_input_GLOBAL_MACHINE_ARCH",
+ "sub_section": "/packages/30/section_definitions/719",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC_MOVE_UPDATES",
- "sub_section": "/packages/28/section_definitions/820",
+ "name": "x_cp2k_section_input_GLOBAL_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/720",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_GLOBAL_REFERENCES",
+ "sub_section": "/packages/30/section_definitions/721",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_GLOBAL_TIMINGS",
+ "sub_section": "/packages/30/section_definitions/722",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 822,
+ "m_parent_index": 724,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION",
- "description": "This section provides the possibility to define arbitrary region for the fast thermostat.",
+ "name": "x_cp2k_section_input_MOTION_BAND_BANNER",
+ "description": "Controls the printing of the BAND banner",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms to thermostat.",
+ "name": "x_cp2k_input_MOTION_BAND_BANNER_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249350,8 +247901,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_MM_SUBSYS",
- "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_BAND_BANNER_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249362,8 +247913,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_MOLNAME",
- "description": "Specifies the name of the molecules to thermostat",
+ "name": "x_cp2k_input_MOTION_BAND_BANNER_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249374,29 +247925,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_QM_SUBSYS",
- "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_BAND_BANNER_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 823,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_COORD",
- "description": "The positions for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_BAND_BANNER_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249407,17 +247949,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 824,
+ "m_parent_index": 725,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_FORCE",
- "description": "The forces for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_BAND_CI_NEB",
+ "description": "Controls parameters for CI-NEB type calculation only.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_FORCE_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_BAND_CI_NEB_NSTEPS_IT",
+ "description": "Specify the number of steps of IT-NEB to perform before switching on the CI\nalgorithm",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249428,38 +247970,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 825,
+ "m_parent_index": 726,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MASS",
- "description": "The masses for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_CONTROL",
+ "description": "Setup parameters to control the convergence criteria for BAND",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MASS_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_MAX_DR",
+ "description": "Tolerance on the maximum value of the displacement on the BAND.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 826,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_VELOCITY",
- "description": "The velocities for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_MAX_FORCE",
+ "description": "Tolerance on the maximum value of Forces on the BAND.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_RMS_DR",
+ "description": "Tolerance on RMS displacements on the BAND.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_CONTROL_RMS_FORCE",
+ "description": "Tolerance on RMS Forces on the BAND.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249470,17 +248027,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 827,
+ "m_parent_index": 727,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE",
- "description": "paramameters of the Nose Hoover thermostat chain",
+ "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_INFO",
+ "description": "Controls the printing of the convergence criteria during a BAND run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249491,8 +248048,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249503,8 +248060,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249515,63 +248072,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_COORD",
- "sub_section": "/packages/28/section_definitions/823",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_FORCE",
- "sub_section": "/packages/28/section_definitions/824",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MASS",
- "sub_section": "/packages/28/section_definitions/825",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/826",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_CONVERGENCE_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 828,
+ "m_parent_index": 728,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST",
- "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "name": "x_cp2k_section_input_MOTION_BAND_ENERGY",
+ "description": "Controls the printing of the ENER file in a BAND run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_REGION",
- "description": "Determines the defined region for fast thermostat",
+ "name": "x_cp2k_input_MOTION_BAND_ENERGY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249582,47 +248117,65 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_TYPE",
- "description": "Specify the thermostat used for the constant temperature ensembles.",
+ "name": "x_cp2k_input_MOTION_BAND_ENERGY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION",
- "sub_section": "/packages/28/section_definitions/822",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_ENERGY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE",
- "sub_section": "/packages/28/section_definitions/827",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_ENERGY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_ENERGY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 829,
+ "m_parent_index": 729,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION",
- "description": "This section provides the possibility to define arbitrary region for the slow thermostat.",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO",
+ "description": "Controls the printing of diis info during a BAND run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms to thermostat.",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249633,8 +248186,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_MM_SUBSYS",
- "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249645,8 +248198,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_MOLNAME",
- "description": "Specifies the name of the molecules to thermostat",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249657,29 +248210,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_QM_SUBSYS",
- "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 830,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_COORD",
- "description": "The positions for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249690,80 +248234,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 831,
+ "m_parent_index": 730,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE",
- "description": "The forces for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS",
+ "description": "Activate the DIIS based optimization procedure for BAND",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_CHECK_DIIS",
+ "description": "Performes a series of checks on the DIIS solution in order to accept the DIIS\nstep. If set to .FALSE. the only check performed is that the angle between the\nDIIS solution and the reference vector is less than Pi/2. Can be useful if many\nDIIS steps are rejected.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 832,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MASS",
- "description": "The masses for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MASS_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_MAX_SD_STEPS",
+ "description": "Specify the maximum number of SD steps to perform before switching on DIIS (the\nminimum number will always be equal to N_DIIS).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 833,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_VELOCITY",
- "description": "The velocities for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_MAX_STEPSIZE",
+ "description": "Maximum stepsize used for the line search, sometimes this parametercan be reduced\nto stablize the LS for particularly difficult initial geometries",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 834,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE",
- "description": "paramameters of the Nose Hoover thermostat chain",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_MAX_STEPS",
+ "description": "Specify the maximum number of optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249772,10 +248289,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_N_DIIS",
+ "description": "Number of history vectors to be used with DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249784,10 +248301,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_NO_LS",
+ "description": "Does not perform LS during SD. Useful in combination with a proper STEPSIZE for\nparticularly out of equilibrium starting geometries.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249796,10 +248313,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_NP_LS",
+ "description": "Number of points used in the line search SD.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_STEPSIZE",
+ "description": "Initial stepsize used for the line search, sometimes this parametercan be reduced\nto stablize DIIS",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249812,49 +248341,70 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_COORD",
- "sub_section": "/packages/28/section_definitions/830",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS_DIIS_INFO",
+ "sub_section": "/packages/30/section_definitions/729",
"repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 731,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL",
+ "description": "Setup parameters to control the temperature during a BAND MD run.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL_TEMP_TOL_STEPS",
+ "description": "Specify the number of steps to apply a temperature control",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE",
- "sub_section": "/packages/28/section_definitions/831",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL_TEMP_TOL",
+ "description": "Specify the tolerance on the temperature for rescaling",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MASS",
- "sub_section": "/packages/28/section_definitions/832",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/833",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL_TEMPERATURE",
+ "description": "Specify the target temperature",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 835,
+ "m_parent_index": 732,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW",
- "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL",
+ "description": "Setup parameters to control the velocity during a BAND MD run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_REGION",
- "description": "Determines the defined region for slow thermostat",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL_ANNEALING",
+ "description": "Specify the annealing coefficient",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249865,47 +248415,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_TYPE",
- "description": "Specify the thermostat used for the constant temperature ensembles.",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL_PROJ_VELOCITY_VERLET",
+ "description": "Uses a Projected Velocity Verlet instead of a normal Velocity Verlet. Every time\nthe cosine between velocities and forces is < 0 velocities are zeroed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION",
- "sub_section": "/packages/28/section_definitions/829",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE",
- "sub_section": "/packages/28/section_definitions/834",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL_SD_LIKE",
+ "description": "Zeros velocity at each MD step emulating a steepest descent like(SD_LIKE) approach",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 836,
+ "m_parent_index": 733,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS",
- "description": "Parameters used in canonical adiabatic free energy sampling (CAFES).",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD",
+ "description": "Activate the MD based optimization procedure for BAND",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_N_RESP_FAST",
- "description": "number of respa steps for fast degrees of freedom",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_MAX_STEPS",
+ "description": "Specify the maximum number of MD steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249916,8 +248460,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_FAST",
- "description": "Temperature in K used to control the fast degrees of freedom",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMPERATURE",
+ "description": "Specify the initial temperature",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249928,20 +248472,47 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_SLOW",
- "description": "Temperature in K used to control the slow degrees of freedom",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TIMESTEP",
+ "description": "The length of an integration step",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMP_CONTROL",
+ "sub_section": "/packages/30/section_definitions/731",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD_VEL_CONTROL",
+ "sub_section": "/packages/30/section_definitions/732",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 734,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND",
+ "description": "Specify the optimization method for the band",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_TOL_FAST",
- "description": "Maximum accepted temperature deviation from the expected value, for the fast\nmotion.If 0, no rescaling is performed",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_OPT_TYPE",
+ "description": "Specifies the type optimizer used for the band",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249950,10 +248521,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_TOL_SLOW",
- "description": "Maximum accepted temperature deviation from the expected value, for the slow\nmotion.If 0, no rescaling is performed",
+ "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_OPTIMIZE_END_POINTS",
+ "description": "Performs also an optimization of the end points of the band.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -249966,32 +248537,32 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST",
- "sub_section": "/packages/28/section_definitions/828",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_DIIS",
+ "sub_section": "/packages/30/section_definitions/730",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW",
- "sub_section": "/packages/28/section_definitions/835",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND_MD",
+ "sub_section": "/packages/30/section_definitions/733",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 837,
+ "m_parent_index": 735,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_PRINT_AVERAGES",
- "description": "Controls the output the averaged quantities",
+ "name": "x_cp2k_section_input_MOTION_BAND_PROGRAM_RUN_INFO",
+ "description": "Controls the printing basic info about the BAND run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -250003,7 +248574,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -250015,7 +248586,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_FILENAME",
+ "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -250027,8 +248598,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_INITIAL_CONFIGURATION_INFO",
+ "description": "Print information for the setup of the initial configuration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250039,7 +248610,19 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_BAND_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -250051,41 +248634,59 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 838,
+ "m_parent_index": 736,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_RESTART_AVERAGES",
- "description": "Stores information for restarting averages.",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_COORD",
+ "description": "The positions for BAND used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_COLVARS",
- "description": "COLVARS averages",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 737,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_VELOCITY",
+ "description": "The velocities for BAND used for restart",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_ECONS",
- "description": "CONSTANT ENERGY average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 738,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_INFO",
+ "description": "Controls the printing of each replica info during a BAND run",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_MMATRIX",
- "description": "METRIC TENSOR averages",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250094,10 +248695,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PRESS",
- "description": "PRESSURE average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250106,10 +248707,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_CNSTR",
- "description": "PV CONSTRAINTS average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250118,10 +248719,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_FOCK_4C",
- "description": "PV XC average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250130,22 +248731,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_KIN",
- "description": "PV KINETIC average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 739,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA",
+ "description": "Specify coordinates and velocities (possibly) of the replica",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_TOT",
- "description": "PV TOTAL average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_COLLECTIVE",
+ "description": "Specifies the value of the collective variables used in the projected BAND method.\nThe order of the values is the order of the COLLECTIVE section in the\nconstraints/restraints section",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250154,22 +248764,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_VIR",
- "description": "PV VIRIAL average",
+ "name": "x_cp2k_input_MOTION_BAND_REPLICA_COORD_FILE_NAME",
+ "description": "Name of the xyz file with coordinates (alternative to &COORD section)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_COORD",
+ "sub_section": "/packages/30/section_definitions/736",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/737",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 740,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND_STRING_METHOD",
+ "description": "Controls parameters for String Method type calculation only.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_XC",
- "description": "PV XC average",
+ "name": "x_cp2k_input_MOTION_BAND_STRING_METHOD_SMOOTHING",
+ "description": "Smoothing parameter for the reparametrization of the frames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250178,22 +248815,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PXX",
- "description": "P_{XX} average",
+ "name": "x_cp2k_input_MOTION_BAND_STRING_METHOD_SPLINE_ORDER",
+ "description": "Specify the oder of the spline used in the String Method.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 741,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_BAND",
+ "description": "The section that controls a BAND run",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEALPHA",
- "description": "ALPHA cell angle average",
+ "name": "x_cp2k_input_MOTION_BAND_ALIGN_FRAMES",
+ "description": "Enables the alignment of the frames at the beginning of a BAND calculation. This\nkeyword does not affect the rotation of the replicas during a BAND calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250202,10 +248848,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEBETA",
- "description": "BETA cell angle average",
+ "name": "x_cp2k_input_MOTION_BAND_BAND_TYPE",
+ "description": "Specifies the type of BAND calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250214,10 +248860,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECELL_A",
- "description": "CELL VECTOR A average",
+ "name": "x_cp2k_input_MOTION_BAND_K_SPRING",
+ "description": "Specify the value of the spring constant",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250226,10 +248872,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECELL_B",
- "description": "CELL VECTOR B average",
+ "name": "x_cp2k_input_MOTION_BAND_NPROC_REP",
+ "description": "Specify the number of processors to be used per replica environment (for parallel\nruns)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250238,10 +248884,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECELL_C",
- "description": "CELL VECTOR C average",
+ "name": "x_cp2k_input_MOTION_BAND_NUMBER_OF_REPLICA",
+ "description": "Specify the number of Replica to use in the BAND",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250250,10 +248896,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECPU",
- "description": "CPU average",
+ "name": "x_cp2k_input_MOTION_BAND_POT_TYPE",
+ "description": "Specifies the type of potential used in the BAND calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250262,10 +248908,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEGAMMA",
- "description": "GAMMA cell angle average",
+ "name": "x_cp2k_input_MOTION_BAND_PROC_DIST_TYPE",
+ "description": "Specify the topology of the mapping of processors into replicas.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250274,10 +248920,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEHUGONIOT",
- "description": "HUGONIOT average",
+ "name": "x_cp2k_input_MOTION_BAND_ROTATE_FRAMES",
+ "description": "Compute at each BAND step the RMSD and rotate the frames in order to minimize it.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250286,22 +248932,113 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEKIN_QM",
- "description": "QM KINETIC ENERGY average in QMMM runs",
+ "name": "x_cp2k_input_MOTION_BAND_USE_COLVARS",
+ "description": "Uses a version of the band scheme projected in a subspace of colvars.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_BANNER",
+ "sub_section": "/packages/30/section_definitions/724",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_CI_NEB",
+ "sub_section": "/packages/30/section_definitions/725",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_CONTROL",
+ "sub_section": "/packages/30/section_definitions/726",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_CONVERGENCE_INFO",
+ "sub_section": "/packages/30/section_definitions/727",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_ENERGY",
+ "sub_section": "/packages/30/section_definitions/728",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_OPTIMIZE_BAND",
+ "sub_section": "/packages/30/section_definitions/734",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/735",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA_INFO",
+ "sub_section": "/packages/30/section_definitions/738",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_REPLICA",
+ "sub_section": "/packages/30/section_definitions/739",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_BAND_STRING_METHOD",
+ "sub_section": "/packages/30/section_definitions/740",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 742,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS_RESTART",
+ "description": "Controls the printing of Hessian Restart file",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEKIN",
- "description": "KINETIC ENERGY average",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250310,10 +249047,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEPOT",
- "description": "POTENTIAL ENERGY average",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250322,10 +249059,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVETEMP_BARO",
- "description": "BAROSTAT TEMPERATURE average",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250334,10 +249071,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVETEMP_QM",
- "description": "QM TEMPERATURE average in QMMM runs",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250346,22 +249083,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVETEMP",
- "description": "TEMPERATURE average",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 743,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS",
+ "description": "Provides parameters to tune the BFGS optimization",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEVOL",
- "description": "VOLUME average",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_FILE_NAME",
+ "description": "Specifies the name of the file used to read the initial Hessian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250370,31 +249116,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_ITIMES_START",
- "description": "TIME STEP starting the evaluation of averages",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_RESTART_HESSIAN",
+ "description": "Controls the reading of the initial Hessian from file.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 839,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_AVERAGES",
- "description": "Controls the calculation of the averages during an MD run.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_ACQUISITION_START_TIME",
- "description": "Setup up the simulation time when the acquisition process to compute averages is\nstarted.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_TRUST_RADIUS",
+ "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250403,10 +249140,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_AVERAGE_COLVAR",
- "description": "Switch for computing the averages of COLVARs.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_USE_MODEL_HESSIAN",
+ "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250415,10 +249152,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_AVERAGES_SECTION_PARAMETERS",
- "description": "Controls the calculations of the averages.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_BFGS_USE_RAT_FUN_OPT",
+ "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250431,75 +249168,37 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_PRINT_AVERAGES",
- "sub_section": "/packages/28/section_definitions/837",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_RESTART_AVERAGES",
- "sub_section": "/packages/28/section_definitions/838",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS_RESTART",
+ "sub_section": "/packages/30/section_definitions/742",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 840,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_MASS",
- "description": "The masses for BAROSTAT used for restart",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_MASS_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 841,
+ "m_parent_index": 744,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_CHI",
- "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT",
+ "description": "Provides parameters to tune the line search for the two point based line search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_CHI_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
+ "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 842,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_MASS",
- "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_MASS_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
+ "description": "Max allowed value for the line search step.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250510,17 +249209,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 843,
+ "m_parent_index": 745,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN",
- "description": "Parameters of the adaptive-Langevin thermostat.",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD",
+ "description": "Provides parameters to tune the line search for the gold search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_TIMECON_LANGEVIN",
- "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
+ "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250531,68 +249230,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_TIMECON_NH",
- "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
+ "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_CHI",
- "sub_section": "/packages/28/section_definitions/841",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_MASS",
- "sub_section": "/packages/28/section_definitions/842",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 844,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
+ "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 845,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
+ "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250603,17 +249266,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 846,
+ "m_parent_index": 746,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR",
- "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH",
+ "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_TIMECON",
- "description": "Time constant of the CSVR thermostat. A small time constant will result in strong\nthermostatting (useful for initial equilibrations) and a large time constant would\nbe adequate to get weak thermostatting in production runs.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_LINE_SEARCH_TYPE",
+ "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250626,96 +249289,88 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/844",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_2PNT",
+ "sub_section": "/packages/30/section_definitions/744",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/845",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH_GOLD",
+ "sub_section": "/packages/30/section_definitions/745",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 847,
+ "m_parent_index": 747,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG",
+ "description": "Provides parameters to tune the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_FLETCHER_REEVES",
+ "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 848,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_S",
- "description": "The s variable for GLE used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
- "description": "Specify s variable for GLE thermostat",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_MAX_STEEP_STEPS",
+ "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 849,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_CG_RESTART_LIMIT",
+ "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG_LINE_SEARCH",
+ "sub_section": "/packages/30/section_definitions/746",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 850,
+ "m_parent_index": 748,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE",
- "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_LBFGS",
+ "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_A_LIST",
- "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_MAX_F_PER_ITER",
+ "description": "Maximum number of force evaluations per iteration(used for the line search)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250726,8 +249381,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_A_SCALE",
- "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_MAX_H_RANK",
+ "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250738,8 +249393,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_C_LIST",
- "description": "C matrix",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_WANTED_PROJ_GRADIENT",
+ "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250750,139 +249405,77 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_NDIM",
- "description": "Size of the gle matrix",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_LBFGS_WANTED_REL_F_ERROR",
+ "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/847",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_S",
- "sub_section": "/packages/28/section_definitions/848",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/849",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 851,
+ "m_parent_index": 749,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD",
- "description": "The positions for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT",
+ "description": "This section sets the environment for the optimization of the simulation cell. Two possible schemes are available: (1) Zero temperature optimization; (2) Finite\ntemperature optimization.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_EXTERNAL_PRESSURE",
+ "description": "Specifies the external pressure (1 value or the full 9 components of the pressure\ntensor) applied during the cell optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 852,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_FORCE",
- "description": "The forces for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_FORCE_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_KEEP_ANGLES",
+ "description": "Keep angles between the cell vectors constant, but allow the lenghts of the cell\nvectors to change independently. Albeit general, this is most useful for triclinic\ncells, to enforce higher symmetry, see KEEP_SYMMETRY.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 853,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MASS",
- "description": "The masses for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MASS_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_KEEP_SYMMETRY",
+ "description": "Keep the requested initial cell symmetry (e.g. during a cell optimisation). The\ninitial symmetry must be specified in the &CELL section.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 854,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_VELOCITY",
- "description": "The velocities for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_MAX_DR",
+ "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 855,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE",
- "description": "paramameters of the Nose Hoover thermostat chain",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_MAX_FORCE",
+ "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250891,10 +249484,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_MAX_ITER",
+ "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250903,10 +249496,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_OPTIMIZER",
+ "description": "Specify which method to use to perform a geometry optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250915,65 +249508,58 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_PRESSURE_TOLERANCE",
+ "description": "Specifies the Pressure tolerance (compared to the external pressure) to achieve\nduring the cell optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD",
- "sub_section": "/packages/28/section_definitions/851",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_FORCE",
- "sub_section": "/packages/28/section_definitions/852",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_RMS_DR",
+ "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MASS",
- "sub_section": "/packages/28/section_definitions/853",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_RMS_FORCE",
+ "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/854",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 856,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT",
- "description": "Specify thermostat type and parameters controlling the thermostat.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_STEP_START_VAL",
+ "description": "The starting step value for the CELL_OPT module.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_TYPE",
- "description": "Specify the thermostat used for the constant temperature ensembles.",
+ "name": "x_cp2k_input_MOTION_CELL_OPT_TYPE",
+ "description": "Specify which kind of method to use for the optimization of the simulation cell",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -250986,49 +249572,41 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN",
- "sub_section": "/packages/28/section_definitions/843",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_BFGS",
+ "sub_section": "/packages/30/section_definitions/743",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR",
- "sub_section": "/packages/28/section_definitions/846",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_CG",
+ "sub_section": "/packages/30/section_definitions/747",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE",
- "sub_section": "/packages/28/section_definitions/850",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE",
- "sub_section": "/packages/28/section_definitions/855",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT_LBFGS",
+ "sub_section": "/packages/30/section_definitions/748",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 857,
+ "m_parent_index": 750,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_VELOCITY",
- "description": "The velocities for BAROSTAT used for restart",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE_RESTRAINT",
+ "description": "Activate and specify information on restraint instead of constraint",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_RESTRAINT_K",
+ "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251039,17 +249617,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 858,
+ "m_parent_index": 751,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT",
- "description": "Parameters of barostat.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE",
+ "description": "Used to constraint collective (general) degrees of freedom, writing langrangian multipliers to file.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_PRESSURE",
- "description": "Initial pressure",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_COLVAR",
+ "description": "Specifies the index (in input file order) of the type of colvar to constrain.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251060,8 +249638,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_TEMP_TOL",
- "description": "Maximum oscillation of the Barostat temperature imposed by rescaling.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_EXCLUDE_MM",
+ "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251072,8 +249650,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_TEMPERATURE",
- "description": "Barostat initial temperature. If not set, the ensemble temperature is used\ninstead.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_EXCLUDE_QM",
+ "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251084,8 +249662,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_TIMECON",
- "description": "Barostat time constant",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_INTERMOLECULAR",
+ "description": "Specify if the constraint/restraint is intermolecular.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251096,76 +249674,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_VIRIAL",
- "description": "For NPT_F only: allows the screening of one or more components of the virial in\norder to relax the cell only along specific cartesian axis",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_MOLECULE",
+ "description": "Specifies the index of the molecule kind (in input file order)on which the\nconstraint will be applied. MOLECULE and MOLNAME keyword exclude themself\nmutually.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_MASS",
- "sub_section": "/packages/28/section_definitions/840",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT",
- "sub_section": "/packages/28/section_definitions/856",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_MOLNAME",
+ "description": "Specifies the name of the molecule on which the constraint will be applied.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_VELOCITY",
- "sub_section": "/packages/28/section_definitions/857",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 859,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_CASCADE_ATOM_LIST",
- "description": "Defines a list of atoms for which the initial velocities are modified",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_CASCADE_ATOM_LIST_DEFAULT_KEYWORD",
- "description": "Defines the list of atoms for which the velocities are modified. Each record\nconsists of the atomic index, the velocity vector, and a weight to define which\nfraction of the total energy is assigned to the current\natom:<p><tt><big>Atomic_index v<sub>x</sub> v<sub>y</sub> v<sub>x</sub>\nWeight</big></tt></p>",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_TARGET_GROWTH",
+ "description": "Specifies the growth speed of the target value of the constrained collective\nvariable.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 860,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_CASCADE",
- "description": "Defines the parameters for the setup of a cascade simulation.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_CASCADE_ENERGY",
- "description": "Total energy transferred to the system during the cascade event.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_TARGET_LIMIT",
+ "description": "Specifies the limit of the growth of the target value of the constrained\ncollective variable. By default no limit at the colvar growth is set.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251174,10 +249720,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_CASCADE_SECTION_PARAMETERS",
- "description": "Controls the activation of the CASCADE section.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLLECTIVE_TARGET",
+ "description": "Specifies the target value of the constrained collective variable (units depend on\nthe colvar).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251190,49 +249736,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_CASCADE_ATOM_LIST",
- "sub_section": "/packages/28/section_definitions/859",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/750",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 861,
+ "m_parent_index": 752,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_LANGEVIN",
- "description": "Controls the set of parameters to run a Langevin MD. The integrator used follows that given in the article by Ricci et al. The user can define regions in the system where\nthe atoms inside undergoes Langevin MD, while those outside the regions undergoes NVE\nBorn Oppenheimer MD. To define the regions, the user should use THERMAL_REGION\nsubsection of MOTION%MD. The theory for Langevin MD involving sub-regions can be found\nin articles by Kantorovitch et al. All the references can be found in the links below.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLVAR_RESTART",
+ "description": "Specify restart position only for COLVAR restraints.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_LANGEVIN_GAMMA",
- "description": "Gamma parameter for the Langevin dynamics (LD)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_LANGEVIN_NOISY_GAMMA",
- "description": "Imaginary Langevin Friction term for LD with noisy forces.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_LANGEVIN_SHADOW_GAMMA",
- "description": "Shadow Langevin Friction term for LD with noisy forces in order to adjust\nNoisy_Gamma.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_COLVAR_RESTART_DEFAULT_KEYWORD",
+ "description": "The restarting values for COLVAR restraints. The order is an internal order. So if\nyou decide to modify these values by hand first think what you're doing!",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251243,17 +249765,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 862,
+ "m_parent_index": 753,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_MSST",
- "description": "Parameters for Multi-Scale Shock Technique (MSST) which simulate the effect of a steady planar shock on a unit cell. Reed et. al. Physical Review Letters 90, 235503\n(2003).",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_CONSTRAINT_INFO",
+ "description": "Prints information about iterative constraints solutions",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_MSST_CMASS",
- "description": "Effective cell mass",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251264,8 +249786,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_MSST_ENERGY",
- "description": "Initial energy",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251276,8 +249798,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_MSST_GAMMA",
- "description": "Damping coefficient for cell volume",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251288,8 +249810,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_MSST_PRESSURE",
- "description": "Initial pressure",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251300,20 +249822,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_MSST_VOLUME",
- "description": "Initial volume",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_MSST_VSHOCK",
- "description": "Velocity shock",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251324,53 +249834,38 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 863,
+ "m_parent_index": 754,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION",
- "description": "This section provides the possibility to define arbitrary region for the MSD calculation.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIX_ATOM_RESTART",
+ "description": "Specify restart position only for FIXED_ATOMS restraints.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms to thermostat.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_MM_SUBSYS",
- "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_MOLNAME",
- "description": "Specifies the name of the molecules to thermostat",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIX_ATOM_RESTART_DEFAULT_KEYWORD",
+ "description": "The restarting position of fixed atoms for restraints. The order is an internal\norder. So if you decide to modify these values by hand first think what you're\ndoing!",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 755,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS_RESTRAINT",
+ "description": "Activate and specify information on restraint instead of constraint",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_QM_SUBSYS",
- "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_RESTRAINT_K",
+ "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251381,17 +249876,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 864,
+ "m_parent_index": 756,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD",
- "description": "Loads an external trajectory file and performs analysis on the loaded snapshots.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS",
+ "description": "This section is used to constraint the overall atomic position (X,Y,Z). In case a restraint is specified the value of the TARGET is considered to be the value of the\ncoordinates at the beginning of the run or alternatively the corresponding value in\nthe section: FIX_ATOM_RESTART.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DISPLACED_ATOM",
- "description": "Identify the atoms that moved from their initialposition of a distance larger than\na given tolerance (see msd%displacement_tol).",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_COMPONENTS_TO_FIX",
+ "description": "Specify which components (X,Y,Z or combinations) of the atoms specified in the\nsectionwill be constrained/restrained.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251402,8 +249897,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DISPLACEMENT_TOL",
- "description": "Lower limit to define displaced atoms",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_EXCLUDE_MM",
+ "description": "Does not apply the constraint to the MM region within a QM/MM calculation. This\nkeyword is active only together with MOLNAME",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251414,8 +249909,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_MSD_PER_KIND",
- "description": "Set up the calculation of the MSD for each atomic kind",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_EXCLUDE_QM",
+ "description": "Does not apply the constraint to the QM region within a QM/MM calculation. This\nkeyword is active only together with MOLNAME",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251426,8 +249921,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_MSD_PER_MOLKIND",
- "description": "Set up the calculation of the MSD for each molecule kind.The position of the\ncenter of mass of the molecule is considered.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_LIST",
+ "description": "Specifies a list of atoms to freeze.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251438,8 +249933,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_MSD_PER_REGION",
- "description": "Set up the calculation of the MSD for each defined region.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_MM_SUBSYS",
+ "description": "In a QM/MM run all MM atoms are fixed according to the argument.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251450,8 +249945,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_REF0_FILENAME",
- "description": "Specify the filename where the initial reference configuration is stored.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_MOLNAME",
+ "description": "Specifies the name of the molecule to fix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251462,8 +249957,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_SECTION_PARAMETERS",
- "description": "controls the activation of core-level spectroscopy simulations",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_FIXED_ATOMS_QM_SUBSYS",
+ "description": "In a QM/MM run all QM atoms are fixed according to the argument.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251476,25 +249971,46 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION",
- "sub_section": "/packages/28/section_definitions/863",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/755",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 865,
+ "m_parent_index": 757,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ",
- "description": "Loads an external trajectory file and performs analysis on the loaded snapshots.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3_RESTRAINT",
+ "description": "Activate and specify information on restraint instead of constraint",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_CELL_FILE_NAME",
- "description": "Specify the filename where the cell is stored (for trajectories generated within\nvariable cell ensembles).",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_RESTRAINT_K",
+ "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 758,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3",
+ "description": "This section is used to set 3x3 (3 atoms and 3 distances) constraints.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_ATOMS",
+ "description": "Atoms' index on which apply the constraint",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251505,8 +250021,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_EVAL_ENERGY_FORCES",
- "description": "Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_DISTANCES",
+ "description": "The constrained distances' values.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251517,8 +250033,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_FIRST_SNAPSHOT",
- "description": "Index of the snapshot stored in the trajectory file from which to start a REFTRAJ\nrun",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_EXCLUDE_MM",
+ "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251529,8 +250045,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_LAST_SNAPSHOT",
- "description": "Index of the last snapshot stored in the trajectory file that is read along a\nREFTRAJ run",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_EXCLUDE_QM",
+ "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251541,8 +250057,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_STRIDE",
- "description": "Stride in number of snapshot for the reftraj analysis",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_INTERMOLECULAR",
+ "description": "Specify if the constraint/restraint is intermolecular.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251553,8 +250069,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_TRAJ_FILE_NAME",
- "description": "Specify the filename where the trajectory is stored.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_MOLECULE",
+ "description": "Specifies the molecule kind number on which constraint will be applied. MOLECULE\nand MOLNAME keyword exclude themself mutually.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251565,8 +250081,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_REFTRAJ_VARIABLE_VOLUME",
- "description": "Enables the possibility to read a CELL file with information on the CELL size\nduring the MD.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G3X3_MOLNAME",
+ "description": "Specifies the name of the molecule on which the constraint will be applied.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251579,25 +250095,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD",
- "sub_section": "/packages/28/section_definitions/864",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/757",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 866,
+ "m_parent_index": 759,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_RESPA",
- "description": "Multiple timestep integration based on RESPA (implemented for NVE only). RESPA exploits multiple force_eval. In this case the order of the force_eval maps the order\nof the respa shells from the slowest to the fastest force evaluation. If force_evals\nshare the same subsys, it's enough then to specify the subsys in the force_eval\ncorresponding at the first index in the multiple_force_eval list. Can be used to\nspeedup classical and ab initio MD simulations.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6_RESTRAINT",
+ "description": "Activate and specify information on restraint instead of constraint",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_RESPA_FREQUENCY",
- "description": "The number of reference MD steps between two RESPA corrections.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_RESTRAINT_K",
+ "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251608,59 +250124,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 867,
+ "m_parent_index": 760,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_CHI",
- "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6",
+ "description": "This section is used to set 4x6 (4 atoms and 6 distances) constraints.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_CHI_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_ATOMS",
+ "description": "Atoms' index on which apply the constraint",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 868,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_MASS",
- "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_MASS_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_DISTANCES",
+ "description": "The constrained distances' values.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 869,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN",
- "description": "Parameters of the adaptive-Langevin thermostat.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_TIMECON_LANGEVIN",
- "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_EXCLUDE_MM",
+ "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251669,91 +250167,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_TIMECON_NH",
- "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_EXCLUDE_QM",
+ "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_CHI",
- "sub_section": "/packages/28/section_definitions/867",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_MASS",
- "sub_section": "/packages/28/section_definitions/868",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 870,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_INTERMOLECULAR",
+ "description": "Specify if the constraint/restraint is intermolecular.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 871,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_MOLECULE",
+ "description": "Specifies the molecule number on which constraint will be applied. MOLECULE and\nMOLNAME keyword exclude themself mutually.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 872,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR",
- "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_TIMECON",
- "description": "Time constant of the CSVR thermostat. A small time constant will result in strong\nthermostatting (useful for initial equilibrations) and a large time constant would\nbe adequate to get weak thermostatting in production runs.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_G4X6_MOLNAME",
+ "description": "Specifies the name of the molecule on which the constraint will be applied.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251766,45 +250219,46 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/870",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/871",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/759",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 873,
+ "m_parent_index": 761,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION",
- "description": "This section provides the possibility to define arbitrary region for the thermostat.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS_RESTRAINT",
+ "description": "Activate and specify information on restraint instead of constraint",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms to thermostat.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_RESTRAINT_K",
+ "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 762,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS",
+ "description": "This section is used to set bonds constraints involving Hydrogen atoms",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_MM_SUBSYS",
- "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_ATOM_TYPE",
+ "description": "Defines the atoms' type forming a bond with an hydrogen. If not specified the\ndefault bond value of the first molecule is used as constraint target",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251813,10 +250267,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_MOLNAME",
- "description": "Specifies the name of the molecules to thermostat",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_EXCLUDE_MM",
+ "description": "Does not shake HBONDS in the MM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251825,94 +250279,77 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_QM_SUBSYS",
- "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_EXCLUDE_QM",
+ "description": "Does not shake HBONDS in the QM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 874,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_MOLECULE",
+ "description": "Specifies the indexes of the molecule kind (in input file order)on which the\nconstraint will be applied. MOLECULE and MOLNAME keyword exclude themself\nmutually.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 875,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_S",
- "description": "The s variable for GLE used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
- "description": "Specify s variable for GLE thermostat",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_MOLNAME",
+ "description": "Specifies the names of the molecule on which the constraint will be applied.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 876,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_HBONDS_TARGETS",
+ "description": "The constrained distances' values for the types defines in ATOM_TYPE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/761",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 877,
+ "m_parent_index": 763,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE",
- "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS",
+ "description": "Prints out the lagrange multipliers of the specified constraints during an MD.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_A_LIST",
- "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251923,8 +250360,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_A_SCALE",
- "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251935,8 +250372,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_C_LIST",
- "description": "C matrix",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -251947,55 +250384,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_NDIM",
- "description": "Size of the gle matrix",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/874",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_S",
- "sub_section": "/packages/28/section_definitions/875",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/876",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 878,
+ "m_parent_index": 764,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_COORD",
- "description": "The positions for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE_RESTRAINT",
+ "description": "Activate and specify information on restraint instead of constraint",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_RESTRAINT_K",
+ "description": "Specifies the force constant for the harmonic restraint. The functional form for\nthe restraint is: K*(X-TARGET)^2.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252006,80 +250429,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 879,
+ "m_parent_index": 765,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_FORCE",
- "description": "The forces for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE",
+ "description": "This section is used to set a virtual interaction-site constraint.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_FORCE_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_ATOMS",
+ "description": "Atoms' index on which apply the constraint (v i j k), first is virtual site",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 880,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MASS",
- "description": "The masses for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MASS_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_EXCLUDE_MM",
+ "description": "Does not apply the constraint to the MM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 881,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_VELOCITY",
- "description": "The velocities for NOSE HOOVER used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_EXCLUDE_QM",
+ "description": "Does not apply the constraint to the QM region within a QM/MM calculation",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 882,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE",
- "description": "paramameters of the Nose Hoover thermostat chain",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_INTERMOLECULAR",
+ "description": "Specify if the constraint/restraint is intermolecular.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252088,10 +250484,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_MOLECULE",
+ "description": "Specifies the molecule number on which constraint will be applied. MOLECULE and\nMOLNAME keyword exclude themself mutually.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252100,10 +250496,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_MOLNAME",
+ "description": "Specifies the name of the molecule on which the constraint will be applied.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252112,10 +250508,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_VIRTUAL_SITE_PARAMETERS",
+ "description": "The constrained paramters' values to construct virtual site.r_v=a*r_ij+b*r_kj",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252128,49 +250524,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_COORD",
- "sub_section": "/packages/28/section_definitions/878",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_FORCE",
- "sub_section": "/packages/28/section_definitions/879",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MASS",
- "sub_section": "/packages/28/section_definitions/880",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/881",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE_RESTRAINT",
+ "sub_section": "/packages/30/section_definitions/764",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 883,
+ "m_parent_index": 766,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT",
- "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT",
+ "description": "Section specifying information regarding how to impose constraints on the system.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_REGION",
- "description": "Determines the region each thermostat is attached to.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_CONSTRAINT_INIT",
+ "description": "Apply constraints to the initial position and velocities. Default is to apply\nconstraints only after the first MD step.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252181,8 +250553,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_TYPE",
- "description": "Specify the thermostat used for the constant temperature ensembles.",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_ROLL_TOLERANCE",
+ "description": "Set the tolerance for the roll constraint algorithm.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_CONSTRAINT_SHAKE_TOLERANCE",
+ "description": "Set the tolerance for the shake/rattle constraint algorithm.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252195,57 +250579,97 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN",
- "sub_section": "/packages/28/section_definitions/869",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLLECTIVE",
+ "sub_section": "/packages/30/section_definitions/751",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR",
- "sub_section": "/packages/28/section_definitions/872",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_COLVAR_RESTART",
+ "sub_section": "/packages/30/section_definitions/752",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION",
- "sub_section": "/packages/28/section_definitions/873",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_CONSTRAINT_INFO",
+ "sub_section": "/packages/30/section_definitions/753",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE",
- "sub_section": "/packages/28/section_definitions/877",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIX_ATOM_RESTART",
+ "sub_section": "/packages/30/section_definitions/754",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE",
- "sub_section": "/packages/28/section_definitions/882",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_FIXED_ATOMS",
+ "sub_section": "/packages/30/section_definitions/756",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G3X3",
+ "sub_section": "/packages/30/section_definitions/758",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_G4X6",
+ "sub_section": "/packages/30/section_definitions/760",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_HBONDS",
+ "sub_section": "/packages/30/section_definitions/762",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_LAGRANGE_MULTIPLIERS",
+ "sub_section": "/packages/30/section_definitions/763",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT_VIRTUAL_SITE",
+ "sub_section": "/packages/30/section_definitions/765",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 884,
+ "m_parent_index": 767,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL",
- "description": "Parameters of shell model in adiabatic dynamics.",
+ "name": "x_cp2k_section_input_MOTION_DRIVER",
+ "description": "This section defines the parameters needed to run in i-PI driver mode.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_DISPLACEMENT_SHELL_TOL",
- "description": "This keyword sets a maximum variation of the shell core distance in each Cartesian\ndirection.The maximum internal core-shell velocity is evaluated and if it is too\nlarge to remainwithin the assigned limit, the time step is rescaled\naccordingly,and the first half step of the velocity verlet is repeated.",
+ "name": "x_cp2k_input_MOTION_DRIVER_HOST",
+ "description": "Host name for the i-PI server.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252256,8 +250680,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_NOSE_PARTICLE",
- "description": "If nvt or npt, the core and shell velocities are controlled by the same thermostat\nused for the particle. This might favour heat exchange and additional rescaling of\nthe internal core-shell velocity is needed (TEMP_TOL)",
+ "name": "x_cp2k_input_MOTION_DRIVER_PORT",
+ "description": "Port number for the i-PI server.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252268,51 +250692,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_TEMP_TOL",
- "description": "Maximum accepted temperature deviation from the expected value, for the internal\ncore-shell motion.If 0, no rescaling is performed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_TEMPERATURE",
- "description": "Temperature in K used to control the internal velocities of the core-shell motion",
+ "name": "x_cp2k_input_MOTION_DRIVER_UNIX",
+ "description": "Use a UNIX socket rather than an INET socket.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT",
- "sub_section": "/packages/28/section_definitions/883",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 885,
+ "m_parent_index": 768,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION",
- "description": "This section provides the possibility to define arbitrary region",
+ "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL",
+ "description": "Controls the printing of FP info at startup",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_DO_LANGEVIN",
- "description": "When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region\nshould undergo Langevin MD. If not, then they will undergo NVE Born-Oppenheimer\nMD.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252323,8 +250725,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms belonging to the region.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252335,8 +250737,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_TEMP_TOL",
- "description": "Maximum accepted temperature deviation from the expected value for this region. If\ntemp_tol=0 no rescaling is performed",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252347,8 +250749,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_TEMPERATURE",
- "description": "The temperature in K used to initialize the velocities of the atoms in this region",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252359,17 +250773,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 886,
+ "m_parent_index": 769,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION",
- "description": "Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined\ninside and outside the thermal regions should undergo Langevin MD or NVE Born-\nOppenheimer MD. The theory behind Langevin MD using different regions can be found in\narticles by Kantorovitch et al. listed below.",
+ "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS",
+ "description": "Controls the printing of FP info during flexible partitioning simulations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DO_LANGEVIN_DEFAULT",
- "description": "If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the\nthermal regions to undergo langevin MD or not. If not, then the atoms will undergo\nNVE Born-Oppenheimer MD.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252380,60 +250794,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_FORCE_RESCALING",
- "description": "Control the rescaling ot the velocities in all the regions, according to the\ntemperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is\nactive.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION",
- "sub_section": "/packages/28/section_definitions/885",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 887,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_CHI",
- "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_CHI_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 888,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_MASS",
- "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_MASS_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252444,17 +250842,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 889,
+ "m_parent_index": 770,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN",
- "description": "Parameters of the adaptive-Langevin thermostat.",
+ "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING",
+ "description": "This section sets up flexible_partitioning",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_TIMECON_LANGEVIN",
- "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_BIAS",
+ "description": "If a bias potential counter-acting the weight term should be applied\n(recommended).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252465,128 +250863,56 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_TIMECON_NH",
- "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_CENTRAL_ATOM",
+ "description": "Specifies the central atom.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_CHI",
- "sub_section": "/packages/28/section_definitions/887",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_MASS",
- "sub_section": "/packages/28/section_definitions/888",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 890,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_INNER_ATOMS",
+ "description": "Specifies the list of atoms that should remain close to the central atom.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 891,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_INNER_RADIUS",
+ "description": "radius of the inner wall",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 892,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR",
- "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_TIMECON",
- "description": "Time constant of the CSVR thermostat. A small time constant will result in strong\nthermostatting (useful for initial equilibrations) and a large time constant would\nbe adequate to get weak thermostatting in production runs.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_OUTER_ATOMS",
+ "description": "Specifies the list of atoms that should remain far from the central atom.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/890",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/891",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 893,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_DEFINE_REGION",
- "description": "This section provides the possibility to define arbitrary region for the thermostat.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms to thermostat.",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_OUTER_RADIUS",
+ "description": "radius of the outer wall",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252595,10 +250921,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_MM_SUBSYS",
- "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_SMOOTH_WIDTH",
+ "description": "Sets the width of the smooth counting function.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252607,10 +250933,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_MOLNAME",
- "description": "Specifies the name of the molecules to thermostat",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_STRENGTH",
+ "description": "Sets the force constant of the repulsive harmonic potential",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252619,73 +250945,85 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_QM_SUBSYS",
- "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
+ "name": "x_cp2k_input_MOTION_FLEXIBLE_PARTITIONING_TEMPERATURE",
+ "description": "Sets the temperature parameter that is used in the baising potential.It is\nrecommended to use the actual simulation temperature",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_CONTROL",
+ "sub_section": "/packages/30/section_definitions/768",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING_WEIGHTS",
+ "sub_section": "/packages/30/section_definitions/769",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 894,
+ "m_parent_index": 771,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE",
+ "description": "Controls the calculation of delta free energies with the alchemical change method.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_EPS_CONV",
+ "description": "Set the relative tolerance for the convergence of the free energy derivative",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 895,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_S",
- "description": "The s variable for GLE used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
- "description": "Specify s variable for GLE thermostat",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_NEQUIL_STEPS",
+ "description": "Set the number of equilibration steps, skipped to compute averages",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 896,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_PARAMETER",
+ "description": "Defines the perturbing parameter of the alchemical change tranformation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE_WEIGHTING_FUNCTION",
+ "description": "Specifies the weighting function (umbrella potential, part of the mixing function)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252696,17 +251034,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 897,
+ "m_parent_index": 772,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE",
- "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO",
+ "description": "Controls the printing of basic and summary information during the Free Energy calculation",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_A_LIST",
- "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252717,8 +251055,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_A_SCALE",
- "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252729,8 +251067,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_C_LIST",
- "description": "C matrix",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252741,55 +251079,41 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_NDIM",
- "description": "Size of the gle matrix",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/894",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_S",
- "sub_section": "/packages/28/section_definitions/895",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/896",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 898,
+ "m_parent_index": 773,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_COORD",
- "description": "The positions for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS",
+ "description": "Colvar force within an extended Lagrangian formalism.Used for RESTART.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS_DEFAULT_KEYWORD",
+ "description": "Specified the theta",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252800,17 +251124,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 899,
+ "m_parent_index": 774,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_FORCE",
- "description": "The forces for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0",
+ "description": "Colvar position within an extended Lagrangian formalism.Used for RESTART.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_FORCE_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0_DEFAULT_KEYWORD",
+ "description": "Specified the positions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252821,17 +251145,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 900,
+ "m_parent_index": 775,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_MASS",
- "description": "The masses for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS",
+ "description": "Colvar Theta within an extended Lagrangian formalism.Used for RESTART.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_MASS_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS_DEFAULT_KEYWORD",
+ "description": "Specified the theta",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252842,17 +251166,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 901,
+ "m_parent_index": 776,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_VELOCITY",
- "description": "The velocities for NOSE HOOVER used for restart",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP",
+ "description": "Colvar velocities within an extended Lagrangian formalism.Used for RESTART.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP_DEFAULT_KEYWORD",
+ "description": "Specified the velocities",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252863,17 +251187,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 902,
+ "m_parent_index": 777,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE",
- "description": "paramameters of the Nose Hoover thermostat chain",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN",
+ "description": "Parameters controlling the gaussian wall.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN_SIGMA",
+ "description": "Specify the width of the gaussian: WW*e^(-((CV-POS)/sigma)^2)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252884,20 +251208,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN_WW",
+ "description": "Specify the height of the gaussian: WW*e^(-((CV-POS)/sigma)^2)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 778,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC",
+ "description": "Parameters controlling the quadratic wall",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC_DIRECTION",
+ "description": "Specify the direction of the wall.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252906,65 +251239,85 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC_K",
+ "description": "Specify the value of the quadratic potential constant: K*(CV-POS)^2",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 779,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC",
+ "description": "Parameters controlling the quartic wall",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_COORD",
- "sub_section": "/packages/28/section_definitions/898",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC_DIRECTION",
+ "description": "Specify the direction of the wall.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_FORCE",
- "sub_section": "/packages/28/section_definitions/899",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_MASS",
- "sub_section": "/packages/28/section_definitions/900",
- "repeats": true
- },
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC_K",
+ "description": "Specify the value of the quartic potential constant: K*(CV-(POS+/-(1/K^(1/4))))^4",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 780,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_REFLECTIVE",
+ "description": "Parameters controlling the reflective wall",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/901",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_REFLECTIVE_DIRECTION",
+ "description": "Specify the direction of the wall.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 903,
+ "m_parent_index": 781,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT",
- "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL",
+ "description": "Controls the activation of walls on COLVAR during a metadynamic run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_REGION",
- "description": "Determines the region each thermostat is attached to.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_POSITION",
+ "description": "Specify the value of the colvar for the wall position",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252975,8 +251328,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_TYPE",
- "description": "Specify the thermostat used for the constant temperature ensembles.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_TYPE",
+ "description": "Specify the type of wall",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -252989,57 +251342,149 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN",
- "sub_section": "/packages/28/section_definitions/889",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_GAUSSIAN",
+ "sub_section": "/packages/30/section_definitions/777",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR",
- "sub_section": "/packages/28/section_definitions/892",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUADRATIC",
+ "sub_section": "/packages/30/section_definitions/778",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_DEFINE_REGION",
- "sub_section": "/packages/28/section_definitions/893",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_QUARTIC",
+ "sub_section": "/packages/30/section_definitions/779",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE",
- "sub_section": "/packages/28/section_definitions/897",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL_REFLECTIVE",
+ "sub_section": "/packages/30/section_definitions/780",
"repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 782,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR",
+ "description": "This section specify the nature of the collective variables.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_COLVAR",
+ "description": "Specifies the colvar on which to apply metadynamics.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_GAMMA",
+ "description": "Specifies the friction term in Langevin integration of the collective variable in\nthe extended lagrangian scheme.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_LAMBDA",
+ "description": "Specifies the lambda parameter of the collective variable in the extended\nlagrangian scheme.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_MASS",
+ "description": "Specifies the mass parameter of the collective variable in the extended lagrangian\nscheme.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_METAVAR_SCALE",
+ "description": "Specifies the scale factor for the following collective variable. The history\ndependent term has the expression: WW * Sum_{j=1}^{nhills} Prod_{k=1}^{ncolvar}\n[EXP[-0.5*((ss-ss0(k,j))/SCALE(k))^2]], where ncolvar is the number of defined\nMETAVAR and nhills is the number of spawned hills.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE",
- "sub_section": "/packages/28/section_definitions/902",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR_WALL",
+ "sub_section": "/packages/30/section_definitions/781",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 904,
+ "m_parent_index": 783,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD_VELOCITY_SOFTENING",
- "description": "A method to initialize the velocities along low-curvature directions in order to favors MD trajectories to cross rapidly over small energy barriers into neighboring\nbasins. In each iteration the forces are calculated at a point y, which is slightly\ndisplaced from the current positions x in the direction of the original velocities v.\nThe velocities are then updated with the force component F_t, which is perpendicular\nto N. N = v / |v|; y = x + delta * N; F_t = F(y) - \u2329 F(y) | N \u232a * N; v' = v + alpha\n* F_t",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_FILE_NAME",
+ "description": "Specify the basename for the NUMBER_OF_WALKERS files used to communicate between the walkers. Absolute path can be input as well together with the filename. One file will\nbe created for each spawned hill.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_ALPHA",
- "description": "Mixing factor used for updating velocities.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_FILE_NAME_DEFAULT_KEYWORD",
+ "description": "Specified the communication filename for each walker.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 784,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS",
+ "description": "Enables and configures the metadynamics using multiple walkers.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_NUMBER_OF_WALKERS",
+ "description": "Sets the total number of walkers in the metadynamic run.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253050,8 +251495,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_DELTA",
- "description": "Displacement used to obtain y.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_SECTION_PARAMETERS",
+ "description": "Controls the usage of the multiple walkers in a metadynamics run.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253062,29 +251507,147 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_STEPS",
- "description": "Number of softening iterations performed. Typical values are around 40 steps.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKER_COMM_FREQUENCY",
+ "description": "Sets the frequency (in unit of spawned hills) for the communication between the\nseveral walkers, in order to update the local list of hills with the ones coming\nfrom the other walkers",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKER_ID",
+ "description": "Sets the walker ID for the local metadynamics run.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_STATUS",
+ "description": "Stores the status of the several walkers in the local run.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS_WALKERS_FILE_NAME",
+ "sub_section": "/packages/30/section_definitions/783",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 905,
+ "m_parent_index": 785,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_MD",
- "description": "This section defines the whole set of parameters needed perform an MD run.",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_HEIGHT",
+ "description": "The height of the spawned hills during metadynamics.Used for RESTART.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ANGVEL_TOL",
- "description": "The maximum accepted angular velocity. This option is ignored when the system is\nperiodic. Removes the components of the velocities thatproject on the external\nrotational degrees of freedom.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_HEIGHT_DEFAULT_KEYWORD",
+ "description": "Specify the spawned hills",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 786,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_INVDT",
+ "description": "The inverse of the DELTA_T parameter used for Well-Tempered metadynamics.Used for RESTART.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_INVDT_DEFAULT_KEYWORD",
+ "description": "Specify the spawned hills",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 787,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_POS",
+ "description": "The position of the spawned hills during metadynamics.Used for RESTART.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_POS_DEFAULT_KEYWORD",
+ "description": "Specify the spawned hills",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 788,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_SCALE",
+ "description": "The scales of the spawned hills during metadynamics.Used for RESTART. When a scale is zero in one or more directions, the Gaussian hill is assumed to be infinitely wide in\nthose directions. The latter can be used to combine spawned hills from multiple 1D\nmetadynamics runs in one multidimensional metadynamics run.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_SCALE_DEFAULT_KEYWORD",
+ "description": "Specify the spawned hills",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 789,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN",
+ "description": "This section sets parameters to set up a calculation of metadynamics.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_COLVAR_AVG_TEMPERATURE_RESTART",
+ "description": "COLVAR average temperature. Only for restarting purposes.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253095,8 +251658,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ANGVEL_ZERO",
- "description": "Set the initial angular velocity to zero. This option is ignored when the system\nis periodic or when initial velocities are defined. Technically, the part of the\nrandom initial velocities that projects on the external rotational degrees of\nfreedom is subtracted.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_DELTA_T",
+ "description": "If Well-tempered metaD is used, the temperature parameter must be specified.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253107,8 +251670,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ANNEALING_CELL",
- "description": "Specifies the rescaling factor for annealing velocities of the CELL Automatically\nenables the annealing procedure for the CELL. This scheme works only for ensambles\nthat do not have thermostat on CELLS velocities.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_DO_HILLS",
+ "description": "This keyword enables the spawning of the hills. Default .FALSE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253119,8 +251682,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ANNEALING",
- "description": "Specifies the rescaling factor for annealing velocities. Automatically enables the\nannealing procedure. This scheme works only for ensembles that do not have\nthermostats on particles.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_HILL_TAIL_CUTOFF",
+ "description": "By setting this variable larger than 0 the tail of the Gaussian hill is damped to\nzero faster. The Gaussian function is multiplied by a cutoff function that becomes\nactive at |x-X0|>HILL_TAIL_CUTOFF*SCALE, where X0 is the location of the Gaussian\nand SCALE is the width of the Gaussian. For more than one METAVAR X0 and SCALE are\nMETAVAR-dependent. (1-(|x-X0|/HILL_TAIL_CUTOFF*SCALE)^P_EXP)/(1-(|x-X0|/HILL_TAIL\n_CUTOFF*SCALE)^Q_EXP)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253131,8 +251694,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_COMVEL_TOL",
- "description": "The maximum accepted velocity of the center of mass. With Shell-Model, comvel may\ndrift if MD%THERMOSTAT%REGION /= GLOBAL",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_LAGRANGE",
+ "description": "Specifies whether an extended-lagrangian should be used. Default .FALSE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253143,8 +251706,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_DISPLACEMENT_TOL",
- "description": "This keyword sets a maximum atomic displacement in each Cartesian direction.The\nmaximum velocity is evaluated and if it is too large to remainwithin the assigned\nlimit, the time step is rescaled accordingly,and the first half step of the\nvelocity verlet is repeated.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_LANGEVIN",
+ "description": "If a Lagrangian scheme is used the eq. motion of the COLVARS are integrated with a\nLANGEVIN scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253155,8 +251718,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ECONS_START_VAL",
- "description": "The starting value of the conserved quantity",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MIN_DISP",
+ "description": "Minimum displacement between hills before placing a new hill.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253167,8 +251730,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_ENSEMBLE",
- "description": "The ensemble/integrator that you want to use for MD propagation",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_MIN_NT_HILLS",
+ "description": "Specify the minimum MD step interval between spawning two hills. If specified, it\nmust be >= than NT_HILLS. In case MIN_DISP is used, if MIN_DISP is satisfied\nbefore MIN_NT_HILLS MD steps have been performed, the MD will continue without any\nspawning until MIN_NT_HILLS is reached. The default value has the net effect of\nskipping this check.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253179,8 +251742,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SCALE_TEMP_KIND",
- "description": "When necessary rescale the temperature per each kind separately",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_NHILLS_START_VAL",
+ "description": "The starting value of previously spawned hills",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253191,8 +251754,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_STEP_START_VAL",
- "description": "The starting step value for the MD",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_NT_HILLS",
+ "description": "Specify the maximum MD step interval between spawning two hills. When negative, no\nnew hills are spawned and only the hills read from SPAWNED_HILLS_* are in effect.\nThe latteris useful when one wants to add a custom constant bias potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253203,8 +251766,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_STEPS",
- "description": "The number of MD steps to perform",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_OLD_HILL_NUMBER",
+ "description": "Index of the last hill spawned for this walker.Needed to calculate MIN_DISP",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253215,8 +251778,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_TEMP_KIND",
- "description": "Compute the temperature per each kind separately",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_OLD_HILL_STEP",
+ "description": "Timestep of the last hill spawned for this walker.Needed to calculate MIN_DISP",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253227,8 +251790,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_TEMP_TOL",
- "description": "The maximum accepted deviation of the (global) temperaturefrom the desired target\ntemperature before a rescaling of the velocites is performed. If it is 0 no\nrescaling is performed. NOTE: This keyword is obsolescent; Using a CSVR thermostat\nwith a short timeconstant is recommended as a better alternative.",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_P_EXPONENT",
+ "description": "Exponent at the numerator of the cutoff function to damp the tail of the Gaussian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253239,8 +251802,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_TEMPERATURE",
- "description": "The temperature in K used to initialize the velocities with init and pos restart,\nand in the NPT/NVT simulations",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_PLUMED_INPUT_FILE",
+ "description": "Specify the file name of the external plumed input file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253251,8 +251814,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_TIME_START_VAL",
- "description": "The starting timer value for the MD",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_Q_EXPONENT",
+ "description": "Exponent at the denominator of the cutoff function to damp the tail of the\nGaussian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253263,8 +251826,116 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_TIMESTEP",
- "description": "The length of an integration step (in case RESPA the large TIMESTEP)",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_SLOW_GROWTH",
+ "description": "Let the last hill grow slowly over NT_HILLS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_STEP_START_VAL",
+ "description": "The starting step value for metadynamics",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TAMCSTEPS",
+ "description": "Number of sampling points for z",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TEMP_TOL",
+ "description": "If a Lagrangian scheme is used the temperature tolerance for the collective\nvariables is specified.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TEMPERATURE",
+ "description": "If a Lagrangian scheme is used the temperature for the collective variables is\nspecified.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_TIMESTEP",
+ "description": "The length of an integration step for colvars (TAMC only)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_USE_PLUMED",
+ "description": "Specify whether to use plumed as an external metadynamics driver.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_WELL_TEMPERED",
+ "description": "This keyword enables Well-tempered metadynamics. Default .FALSE.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_WTGAMMA",
+ "description": "If Well-tempered metaD is used, the gamma parameter must be specified if not\nDELTA_T.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_WW",
+ "description": "Specifies the height of the gaussian to spawn. Default 0.1 .",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253277,113 +251948,169 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS",
- "sub_section": "/packages/28/section_definitions/836",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS",
+ "sub_section": "/packages/30/section_definitions/773",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_AVERAGES",
- "sub_section": "/packages/28/section_definitions/839",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0",
+ "sub_section": "/packages/30/section_definitions/774",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT",
- "sub_section": "/packages/28/section_definitions/858",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS",
+ "sub_section": "/packages/30/section_definitions/775",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_CASCADE",
- "sub_section": "/packages/28/section_definitions/860",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP",
+ "sub_section": "/packages/30/section_definitions/776",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_LANGEVIN",
- "sub_section": "/packages/28/section_definitions/861",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_METAVAR",
+ "sub_section": "/packages/30/section_definitions/782",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_MSST",
- "sub_section": "/packages/28/section_definitions/862",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_MULTIPLE_WALKERS",
+ "sub_section": "/packages/30/section_definitions/784",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ",
- "sub_section": "/packages/28/section_definitions/865",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_HEIGHT",
+ "sub_section": "/packages/30/section_definitions/785",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_RESPA",
- "sub_section": "/packages/28/section_definitions/866",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_INVDT",
+ "sub_section": "/packages/30/section_definitions/786",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_SHELL",
- "sub_section": "/packages/28/section_definitions/884",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_POS",
+ "sub_section": "/packages/30/section_definitions/787",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION",
- "sub_section": "/packages/28/section_definitions/886",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT",
- "sub_section": "/packages/28/section_definitions/903",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_VELOCITY_SOFTENING",
- "sub_section": "/packages/28/section_definitions/904",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN_SPAWNED_HILLS_SCALE",
+ "sub_section": "/packages/30/section_definitions/788",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 906,
+ "m_parent_index": 790,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_BEADS_COORD",
- "description": "The positions for BEADS used for restart",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL",
+ "description": "This section specify parameters controlling the convergence of the free energy.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_BEADS_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_COARSE_GRAINED_POINTS",
+ "description": "Set the minimum amount of coarse grained points to collect before starting the\nstatistical analysis",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_COARSE_GRAINED_WIDTH",
+ "description": "Width of segments in MD steps to generate the set of coarse grained data,\nproviding a correlation independent data set.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_EPS_CONV",
+ "description": "Set the relative tolerance for the convergence of the collective variable averages\nused to compute the free energy.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_K_CONFIDENCE_LIMIT",
+ "description": "Set the confidence limit for the Mann-Kendall trend test.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_MAX_COARSE_GRAINED_WIDTH",
+ "description": "Max Width of segments in MD steps to generate the set of coarse grained data.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_SW_CONFIDENCE_LIMIT",
+ "description": "Set the confidence limit for the Shapiro-Wilks normality test.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL_VN_CONFIDENCE_LIMIT",
+ "description": "Set the confidence limit for the Von Neumann serial correlation test.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253394,17 +252121,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 907,
+ "m_parent_index": 791,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_BEADS_VELOCITY",
- "description": "The velocities for BEADS used for restart",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_UVAR",
+ "description": "This section specify the nature of the collective variables used in computing the free energy.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_BEADS_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_UVAR_COLVAR",
+ "description": "Specifies the colvar used to compute free energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253415,84 +252142,145 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 908,
+ "m_parent_index": 792,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_BEADS",
- "description": "Sets positions and velocities of the beads",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION",
+ "description": "Controls the calculation of free energy derivatives with the umbrella integration method.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_BEADS_COORD",
- "sub_section": "/packages/28/section_definitions/906",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_CONVERGENCE_CONTROL",
+ "sub_section": "/packages/30/section_definitions/790",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_BEADS_VELOCITY",
- "sub_section": "/packages/28/section_definitions/907",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION_UVAR",
+ "sub_section": "/packages/30/section_definitions/791",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 909,
+ "m_parent_index": 793,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY",
+ "description": "Controls the calculation of free energy and free energy derivatives with different possible methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
+ "name": "x_cp2k_input_MOTION_FREE_ENERGY_METHOD",
+ "description": "Defines the method to use to compute free energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_ALCHEMICAL_CHANGE",
+ "sub_section": "/packages/30/section_definitions/771",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_FREE_ENERGY_INFO",
+ "sub_section": "/packages/30/section_definitions/772",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_METADYN",
+ "sub_section": "/packages/30/section_definitions/789",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY_UMBRELLA_INTEGRATION",
+ "sub_section": "/packages/30/section_definitions/792",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 910,
+ "m_parent_index": 794,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE_S",
- "description": "The s variable for GLE used for restart",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS_RESTART",
+ "description": "Controls the printing of Hessian Restart file",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_S_DEFAULT_KEYWORD",
- "description": "Specify s variable for GLE thermostat",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 911,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE_THERMOSTAT_ENERGY",
- "description": "Information to initialize the CSVR thermostat energy.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
- "description": "Specify an initial thermostat energy for CSVR thermostat.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253503,17 +252291,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 912,
+ "m_parent_index": 795,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE",
- "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS",
+ "description": "Provides parameters to tune the BFGS optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_A_LIST",
- "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_FILE_NAME",
+ "description": "Specifies the name of the file used to read the initial Hessian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253524,8 +252312,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_A_SCALE",
- "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_RESTART_HESSIAN",
+ "description": "Controls the reading of the initial Hessian from file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253536,8 +252324,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_C_LIST",
- "description": "C matrix",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_TRUST_RADIUS",
+ "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253548,8 +252336,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_GLE_NDIM",
- "description": "Size of the gle matrix",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_USE_MODEL_HESSIAN",
+ "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_BFGS_USE_RAT_FUN_OPT",
+ "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253562,62 +252362,37 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE_RNG_INIT",
- "sub_section": "/packages/28/section_definitions/909",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE_S",
- "sub_section": "/packages/28/section_definitions/910",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE_THERMOSTAT_ENERGY",
- "sub_section": "/packages/28/section_definitions/911",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS_RESTART",
+ "sub_section": "/packages/30/section_definitions/794",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 913,
+ "m_parent_index": 796,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_COORD",
- "description": "The positions for HELIUM used for restart",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT",
+ "description": "Provides parameters to tune the line search for the two point based line search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
+ "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 914,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_FORCE",
- "description": "Forces exerted by the helium on the solute system (used for restarts)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_FORCE_DEFAULT_KEYWORD",
- "description": "Number of real values should be 3 * <num_solute_atoms> * <num_solute_beads>",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
+ "description": "Max allowed value for the line search step.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253628,17 +252403,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 915,
+ "m_parent_index": 797,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_M_SAMPLING",
- "description": "Permutation cycle length sampling settings",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD",
+ "description": "Provides parameters to tune the line search for the gold search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_M_SAMPLING_M_RATIO",
- "description": "Probability ratio betw M-VALUE and other cycle lengths",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
+ "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253649,50 +252424,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_M_SAMPLING_M_VALUE",
- "description": "Value of m treated in a special way",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 916,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_PERM",
- "description": "Permutation state used for restart",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_PERM_DEFAULT_KEYWORD",
- "description": "Specify particle index permutation for every helium atom",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
+ "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 917,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RDF",
- "description": "Radial distribution function generation settings",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RDF_MAXR",
- "description": "Maximum RDF range, defaults to unit cell size",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
+ "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253701,10 +252446,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RDF_NBIN",
- "description": "Number of bins",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
+ "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253715,38 +252460,56 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 918,
+ "m_parent_index": 798,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO_CUBE_DATA",
- "description": "Density data used for restarts",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH",
+ "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_CUBE_DATA_DEFAULT_KEYWORD",
- "description": "Cubefile data",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_LINE_SEARCH_TYPE",
+ "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_2PNT",
+ "sub_section": "/packages/30/section_definitions/796",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH_GOLD",
+ "sub_section": "/packages/30/section_definitions/797",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 919,
+ "m_parent_index": 799,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO",
- "description": "Density distribution settings",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG",
+ "description": "Provides parameters to tune the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_IWEIGHT",
- "description": "Weight the restarted density should be given (number of MC steps used to average\nthe restarted density, negative value - the same weight as the run-time density,\nusually should not be changed)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_FLETCHER_REEVES",
+ "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253757,8 +252520,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_NBIN",
- "description": "Number of bins",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_MAX_STEEP_STEPS",
+ "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253769,8 +252532,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_SECTION_PARAMETERS",
- "description": "Whether or not to actually calculate densities (requires significant amount of\nmemory, depending on the value of NBIN)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_CG_RESTART_LIMIT",
+ "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253783,46 +252546,37 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO_CUBE_DATA",
- "sub_section": "/packages/28/section_definitions/918",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG_LINE_SEARCH",
+ "sub_section": "/packages/30/section_definitions/798",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 920,
+ "m_parent_index": 800,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RNG_STATE",
- "description": "Random number generator state for all processors",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_LBFGS",
+ "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_RNG_STATE_DEFAULT_KEYWORD",
- "description": "Three real arrays of DIMENSION(3,2) times two RNG streams - 36 real values per\nprocessor",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_MAX_F_PER_ITER",
+ "description": "Maximum number of force evaluations per iteration(used for the line search)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 921,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM",
- "description": "The section that controls optional helium solvent environment (highly experimental, not for general use yet)",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_BISECTION",
- "description": "how many time slices to change at once (+1). Must be a power of 2 currently",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_MAX_H_RANK",
+ "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253831,10 +252585,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_CELL_SHAPE",
- "description": "PBC unit cell shape for helium",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_WANTED_PROJ_GRADIENT",
+ "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253843,34 +252597,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_CELL_SIZE",
- "description": "PBC unit cell size (NOTE 1: density, number of atoms and volume are interdependent\n- give only two of them; NOTE 2: for small cell sizes specify NATOMS instead)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_LBFGS_WANTED_REL_F_ERROR",
+ "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 801,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DIMER_VECTOR",
+ "description": "Specifies the initial dimer vector (used frequently to restart DIMER calculations). If not provided the starting orientation of the dimer is chosen randomly.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_DENSITY",
- "description": "trial density of helium for determining the helium box size",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DIMER_VECTOR_DEFAULT_KEYWORD",
+ "description": "Specify on each line the components of the dimer vector.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 802,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART",
+ "description": "Controls the printing of Hessian Restart file",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_DROP_UNUSED_ENVS",
- "description": "Drop He environments if N_restart > N_runtime (Warning: this will cause data loss\nin the restart file!)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253879,10 +252651,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_HELIUM_ONLY",
- "description": "Simulate helium solvent only, disregard solute entirely",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253891,10 +252663,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_INOROT",
- "description": "Number of MC iterations at the same time slice(s)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253903,10 +252675,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_IROT",
- "description": "how often to reselect the time slice(s) to work on",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253915,22 +252687,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_MAX_PERM_CYCLE",
- "description": "how large cyclic permutations to try",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 803,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS",
+ "description": "Provides parameters to tune the BFGS optimization",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_NATOMS",
- "description": "Number of helium atoms",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_FILE_NAME",
+ "description": "Specifies the name of the file used to read the initial Hessian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253939,10 +252720,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_NBEADS",
- "description": "Number of helium path integral beads",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART_HESSIAN",
+ "description": "Controls the reading of the initial Hessian from file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253951,10 +252732,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_NUM_ENV",
- "description": "Number of independent helium environments (only for restarts, do not set\nexplicitly)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_TRUST_RADIUS",
+ "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253963,10 +252744,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_PERIODIC",
- "description": "Use periodic boundary conditions for helium",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_USE_MODEL_HESSIAN",
+ "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -253975,34 +252756,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_POTENTIAL_FILE_NAME",
- "description": "Name of the Helium interaction potential file",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_PRESAMPLE",
- "description": "Presample He coordinates before first PIMD step",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_SECTION_PARAMETERS",
- "description": "Whether or not to actually use this section",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_USE_RAT_FUN_OPT",
+ "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254015,73 +252772,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_COORD",
- "sub_section": "/packages/28/section_definitions/913",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_FORCE",
- "sub_section": "/packages/28/section_definitions/914",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_M_SAMPLING",
- "sub_section": "/packages/28/section_definitions/915",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_PERM",
- "sub_section": "/packages/28/section_definitions/916",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RDF",
- "sub_section": "/packages/28/section_definitions/917",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO",
- "sub_section": "/packages/28/section_definitions/919",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RNG_STATE",
- "sub_section": "/packages/28/section_definitions/920",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS_RESTART",
+ "sub_section": "/packages/30/section_definitions/802",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 922,
+ "m_parent_index": 804,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_INIT",
- "description": "Controls the initialization if the beads are not present",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT",
+ "description": "Provides parameters to tune the line search for the two point based line search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_CENTROID_SPEED",
- "description": "adds random velocity component to the centroid modes (useful to correct for the\naveraging out of the speed of various beads)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
+ "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254092,80 +252801,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_CORRELATED",
- "description": "Use the same Levy path for all atoms, though with mass-dependent variances (might\nhelp at very low T)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_POS_SAMPLE",
- "description": "Sample bead positions assuming free particle behavior (performs a Levy random walk\nof length P around the classical position of each atom at the physical temperature\ndefined in PINT%TEMP)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_SEED",
- "description": "Initial seed for the (pseudo)random number generator that controls Levy walk for\nbead positions.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_TEMP_FACTOR",
- "description": "Multiplicative correction factor for the temperature at which the Levy walk is\nperformed (correction is due to the interactions that modify the spread of a free\nparticle)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_RANDOMIZE_POS",
- "description": "add gaussian noise to the positions of the beads",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_VELOCITY_QUENCH",
- "description": "set the initial velocities to zero",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_INIT_VELOCITY_SCALE",
- "description": "scale initial velocities to the temperature given in MOTION%PINT%TEMP",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
+ "description": "Max allowed value for the line search step.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254176,17 +252813,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 923,
+ "m_parent_index": 805,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_NORMALMODE",
- "description": "Controls the normal mode transformation",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD",
+ "description": "Provides parameters to tune the line search for the gold search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NORMALMODE_MODEFACTOR",
- "description": "mass scale factor for non-centroid degrees of freedom",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
+ "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254197,8 +252834,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NORMALMODE_Q_BEAD",
- "description": "Value of the thermostat mass of non-centroid degrees of freedom",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
+ "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254209,50 +252846,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NORMALMODE_Q_CENTROID",
- "description": "Value of the thermostat mass of centroid degree of freedom",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 924,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_NOSE_COORD",
- "description": "The positions for NOSE used for restart",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NOSE_COORD_DEFAULT_KEYWORD",
- "description": "Specify positions of the system",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
+ "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 925,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_NOSE_VELOCITY",
- "description": "The velocities for NOSE used for restart",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NOSE_VELOCITY_DEFAULT_KEYWORD",
- "description": "Specify velocities of the system",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
+ "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254263,17 +252870,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 926,
+ "m_parent_index": 806,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_NOSE",
- "description": "Controls the Nose-Hoover thermostats",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH",
+ "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NOSE_NNOS",
- "description": "length of nose-hoover chain. 0 means no thermostat",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_TYPE",
+ "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254286,33 +252893,33 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_NOSE_COORD",
- "sub_section": "/packages/28/section_definitions/924",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_2PNT",
+ "sub_section": "/packages/30/section_definitions/804",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_NOSE_VELOCITY",
- "sub_section": "/packages/28/section_definitions/925",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH_GOLD",
+ "sub_section": "/packages/30/section_definitions/805",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 927,
+ "m_parent_index": 807,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT_STAGING",
- "description": "The section that controls the staging transformation",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG",
+ "description": "Provides parameters to tune the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_STAGING_J",
- "description": "Value of the j parameter for the staging transformation",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_FLETCHER_REEVES",
+ "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254323,29 +252930,51 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_STAGING_Q_END",
- "description": "Value of the nose-hoover mass for the endbead (Q_end)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_MAX_STEEP_STEPS",
+ "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_RESTART_LIMIT",
+ "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG_LINE_SEARCH",
+ "sub_section": "/packages/30/section_definitions/806",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 928,
+ "m_parent_index": 808,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PINT",
- "description": "The section that controls a path integral run",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS",
+ "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_DT",
- "description": "timestep (might be subdivised in nrespa subtimesteps",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_MAX_F_PER_ITER",
+ "description": "Maximum number of force evaluations per iteration(used for the line search)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254356,8 +252985,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_FIX_CENTROID_POS",
- "description": "Propagate all DOF but the centroid - useful for equilibration of the non-centroid\nmodes (activated only if TRANSFORMATION==NORMAL)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_MAX_H_RANK",
+ "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254368,8 +252997,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_ITERATION",
- "description": "Specify the iteration number from which it should be counted",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_WANTED_PROJ_GRADIENT",
+ "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254380,20 +253009,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_MAX_STEP",
- "description": "Maximum step number (the program will stop if ITERATION >= MAX_STEP even if\nNUM_STEPS has not been reached)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS_WANTED_REL_F_ERROR",
+ "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 809,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT",
+ "description": "This section sets the environment for the optimization of the rotation of the Dimer.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NRESPA",
- "description": "number of respa steps for the bead for each md step",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_MAX_DR",
+ "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254402,10 +253040,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_NUM_STEPS",
- "description": "Number of steps (if MAX_STEP is not explicitly given the program will perform this\nnumber of steps)",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_MAX_FORCE",
+ "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254414,10 +253052,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_PROC_PER_REPLICA",
- "description": "Specify number of processors to use for each replica",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_MAX_ITER",
+ "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254426,10 +253064,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_P",
- "description": "Specify number beads to use",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_OPTIMIZER",
+ "description": "Specify which method to use to perform a geometry optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254438,10 +253076,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_T_TOL",
- "description": "threshold for the oscillations of the temperature excedeed which the temperature\nis rescaled. 0 means no rescaling.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_RMS_DR",
+ "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254450,10 +253088,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_TEMP",
- "description": "The temperature you want to simulate",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_RMS_FORCE",
+ "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254462,10 +253100,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_TRANSFORMATION",
- "description": "Specifies the coordinate transformation to use",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_STEP_START_VAL",
+ "description": "The starting step value for the ROT_OPT module.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254478,73 +253116,41 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_BEADS",
- "sub_section": "/packages/28/section_definitions/908",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS",
+ "sub_section": "/packages/30/section_definitions/803",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_GLE",
- "sub_section": "/packages/28/section_definitions/912",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_CG",
+ "sub_section": "/packages/30/section_definitions/807",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_HELIUM",
- "sub_section": "/packages/28/section_definitions/921",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_INIT",
- "sub_section": "/packages/28/section_definitions/922",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_NORMALMODE",
- "sub_section": "/packages/28/section_definitions/923",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_NOSE",
- "sub_section": "/packages/28/section_definitions/926",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT_STAGING",
- "sub_section": "/packages/28/section_definitions/927",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_LBFGS",
+ "sub_section": "/packages/30/section_definitions/808",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 929,
+ "m_parent_index": 810,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CELL_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER",
+ "description": "Specifies parameters for Dimer Method",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ANGLE_TOLERANCE",
+ "description": "This keyword sets the value of the tolerance angle for the line search performed\nto optimize the orientation of the dimer.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254555,8 +253161,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DR",
+ "description": "This keyword sets the value for the DR parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254567,32 +253173,78 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_INTERPOLATE_GRADIENT",
+ "description": "This keyword controls the interpolation of the gradient whenever possible during\nthe optimization of the Dimer. The use of this keywords saves 1 evaluation of\nenergy/forces.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_DIMER_VECTOR",
+ "sub_section": "/packages/30/section_definitions/801",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT",
+ "sub_section": "/packages/30/section_definitions/809",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 811,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE",
+ "description": "Specifies parameters to perform a transition state search",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TRANSITION_STATE_METHOD",
+ "description": "Specify which kind of method to use for locating transition states",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER",
+ "sub_section": "/packages/30/section_definitions/810",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 812,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT",
+ "description": "This section sets the environment of the geometry optimizer.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_MAX_DR",
+ "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254601,10 +253253,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_MAX_FORCE",
+ "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254613,10 +253265,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_MAX_ITER",
+ "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254625,10 +253277,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_OPTIMIZER",
+ "description": "Specify which method to use to perform a geometry optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254637,10 +253289,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_RMS_DR",
+ "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254649,10 +253301,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_RMS_FORCE",
+ "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254661,10 +253313,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_STEP_START_VAL",
+ "description": "The starting step value for the GEO_OPT module.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254673,67 +253325,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_GEO_OPT_TYPE",
+ "description": "Specify which kind of geometry optimization to perform",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_BFGS",
+ "sub_section": "/packages/30/section_definitions/795",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_CG",
+ "sub_section": "/packages/30/section_definitions/799",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_LBFGS",
+ "sub_section": "/packages/30/section_definitions/800",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE",
+ "sub_section": "/packages/30/section_definitions/811",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 930,
+ "m_parent_index": 813,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CELL",
- "description": "Controls the output of the simulation cell. For later analysis of the trajectory it is recommendable that the frequency of printing is the same as the one used for the\ntrajectory file.",
+ "name": "x_cp2k_section_input_MOTION_MC_AVBMC",
+ "description": "Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) which explores cluster formation and destruction. Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282\n(2001).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MC_AVBMC_AVBMC_ATOM",
+ "description": "The target atom for an AVBMC swap move for each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254744,8 +253394,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MC_AVBMC_AVBMC_RMAX",
+ "description": "The outer radius for an AVBMC swap move, in angstroms, for every molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254756,8 +253406,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MC_AVBMC_AVBMC_RMIN",
+ "description": "The inner radius for an AVBMC swap move, in angstroms for every molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254768,51 +253418,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MC_AVBMC_PBIAS",
+ "description": "The probability of swapping to an inner region in an AVBMC swap move for each\nmolecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 814,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_BOX_DISPLACEMENTS",
+ "description": "Maximum displacements for any move that is performed on each simulation box.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_BOX_DISPLACEMENTS_RMVOLUME",
+ "description": "Maximum volume displacement, in angstrom**3.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CELL_EACH",
- "sub_section": "/packages/28/section_definitions/929",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 931,
+ "m_parent_index": 815,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS",
+ "description": "Maximum displacements for every move type that requires a value for each molecular type in the simulation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMANGLE",
+ "description": "Maximum bond angle displacement, in degrees, for each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254823,8 +253472,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMBOND",
+ "description": "Maximum bond length displacement, in angstroms, for each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254835,8 +253484,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMDIHEDRAL",
+ "description": "Maximum dihedral angle distplacement, in degrees, for each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254847,8 +253496,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMROT",
+ "description": "Maximum rotational displacement, in degrees, for each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254859,56 +253508,54 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS_RMTRANS",
+ "description": "Maximum translational displacement, in angstroms, for each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 816,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS",
+ "description": "The maximum displacements for all attempted moves.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_MD",
- "description": "Iteration level for the MD steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_BOX_DISPLACEMENTS",
+ "sub_section": "/packages/30/section_definitions/814",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS_MOL_DISPLACEMENTS",
+ "sub_section": "/packages/30/section_definitions/815",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 817,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES",
+ "description": "Probabilities of attempting various moves types on the box.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES_PMHMC_BOX",
+ "description": "The probability of attempting a HMC move on this box.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254917,22 +253564,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES_PMVOL_BOX",
+ "description": "The probability of attempting a volume move on this box (GEMC_NpT).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 818,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES",
+ "description": "Probabilities of attempting various moves types on the various molecular types present in the simulation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMAVBMC_MOL",
+ "description": "The probability of attempting an AVBMC swap move on each molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254941,10 +253597,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMROT_MOL",
+ "description": "The probability of attempting a molecule rotation of a given molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254953,10 +253609,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMSWAP_MOL",
+ "description": "The probability of attempting a molecule swap of a given molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254965,10 +253621,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMTRAION_MOL",
+ "description": "The probability of attempting a conformational change of a given molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254977,10 +253633,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES_PMTRANS_MOL",
+ "description": "The probability of attempting a molecule translation of a given molecule type.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -254991,17 +253647,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 932,
+ "m_parent_index": 819,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES",
- "description": "controls the output of the forces on cores when shell-model is used",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES",
+ "description": "Parameters for fraction of moves performed for each move type.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMAVBMC",
+ "description": "The probability of attempting an AVBMC swap move.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255012,8 +253668,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMHMC",
+ "description": "The probability of attempting a hybrid MC move.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255024,8 +253680,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMSWAP",
+ "description": "The probability of attempting a swap move.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255036,8 +253692,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_FORMAT",
- "description": "Specifies the format of the output file for the forces on cores.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMTRAION",
+ "description": "The probability of attempting a conformational change.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255048,8 +253704,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMTRANS",
+ "description": "The probability of attempting a molecule translation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255060,51 +253716,80 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_PROBABILITIES_PMVOLUME",
+ "description": "The probability of attempting a volume move.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_BOX_PROBABILITIES",
+ "sub_section": "/packages/30/section_definitions/817",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES_MOL_PROBABILITIES",
+ "sub_section": "/packages/30/section_definitions/818",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 820,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_UPDATES",
+ "description": "Frequency for updating move maximum displacements.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_UPDATES_IUPTRANS",
+ "description": "Every iuptrans steps update maximum translation/rotation/configurational changes.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES_EACH",
- "sub_section": "/packages/28/section_definitions/931",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_MC_MOVE_UPDATES_IUPVOLUME",
+ "description": "Every iupvolume steps update maximum volume displacement.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 933,
+ "m_parent_index": 821,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MC",
+ "description": "This section sets parameters to set up a MonteCarlo calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MC_BOX2_FILE_NAME",
+ "description": "For GEMC, the name of the input file for the other box.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255115,8 +253800,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MC_CELL_FILE_NAME",
+ "description": "The file to print current cell length info to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255127,8 +253812,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MC_COORDINATE_FILE_NAME",
+ "description": "The file to print the current coordinates to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255139,8 +253824,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MC_DATA_FILE_NAME",
+ "description": "The file to print current configurational info to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255151,8 +253836,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MC_DISCRETE_STEP",
+ "description": "The size of the discrete volume move step, in angstroms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255163,8 +253848,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MC_ENERGY_FILE_NAME",
+ "description": "The file to print current energies to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255175,8 +253860,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MC_ENSEMBLE",
+ "description": "Specify the type of simulation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255187,8 +253872,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MC_ETA",
+ "description": "The free energy bias (in Kelvin) for swapping a molecule of each type into this\nbox.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255199,8 +253884,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MC_IPRINT",
+ "description": "Prints coordinate/cell/etc information every IPRINT steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255211,8 +253896,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MC_LBIAS",
+ "description": "Dictates if we presample moves with a different potential.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255223,8 +253908,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MC_LDISCRETE",
+ "description": "Changes the volume of the box in discrete steps, one side at a time.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255235,8 +253920,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MC_LSTOP",
+ "description": "Makes nstep in terms of steps, instead of cycles.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255247,8 +253932,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MC_MAX_DISP_FILE_NAME",
+ "description": "The file to print current maximum displacement info to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255259,8 +253944,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MC_MOLECULES_FILE_NAME",
+ "description": "The file to print the number of molecules to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255271,29 +253956,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MC_MOVES_FILE_NAME",
+ "description": "The file to print the move statistics to.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 934,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY",
- "description": "Controls the output of the trajectory of cores when the shell-model is used",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MC_NMOVES",
+ "description": "Specifies the number of classical moves between energy evaluations.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255302,10 +253978,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_CHARGE_BETA",
- "description": "Write the MM charges to the BETA field of the PDB file",
+ "name": "x_cp2k_input_MOTION_MC_NSTEP",
+ "description": "Specifies the number of MC cycles.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255314,10 +253990,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_CHARGE_EXTENDED",
- "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
+ "name": "x_cp2k_input_MOTION_MC_NSWAPMOVES",
+ "description": "How many insertions to try per swap move.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255326,10 +254002,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_CHARGE_OCCUP",
- "description": "Write the MM charges to the OCCUP field of the PDB file",
+ "name": "x_cp2k_input_MOTION_MC_NVIRIAL",
+ "description": "Use this many random orientations to compute the second virial coefficient\n(ENSEMBLE=VIRIAL)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255338,10 +254014,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MC_PRESSURE",
+ "description": "The pressure for NpT simulations, in bar.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255350,10 +254026,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MC_RANDOMTOSKIP",
+ "description": "Number of random numbers from the acceptance/rejection stream to skip",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255362,10 +254038,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_FORMAT",
- "description": "Specifies the format of the output file for the trajectory of cores.",
+ "name": "x_cp2k_input_MOTION_MC_RESTART_FILE_NAME",
+ "description": "Name of the restart file for MC information.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255374,10 +254050,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MC_RESTART",
+ "description": "Read initial configuration from restart file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255386,10 +254062,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MC_TEMPERATURE",
+ "description": "The temperature of the simulation, in Kelvin.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255398,10 +254074,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MC_VIRIAL_TEMPS",
+ "description": "The temperatures you wish to compute the virial coefficient for. Only used if\nensemble=VIRIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255414,25 +254090,49 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY_EACH",
- "sub_section": "/packages/28/section_definitions/933",
+ "name": "x_cp2k_section_input_MOTION_MC_AVBMC",
+ "sub_section": "/packages/30/section_definitions/813",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MAX_DISPLACEMENTS",
+ "sub_section": "/packages/30/section_definitions/816",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_PROBABILITIES",
+ "sub_section": "/packages/30/section_definitions/819",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MC_MOVE_UPDATES",
+ "sub_section": "/packages/30/section_definitions/820",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 935,
+ "m_parent_index": 822,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION",
+ "description": "This section provides the possibility to define arbitrary region for the fast thermostat.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_LIST",
+ "description": "Specifies a list of atoms to thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255443,8 +254143,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_MM_SUBSYS",
+ "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255455,8 +254155,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_MOLNAME",
+ "description": "Specifies the name of the molecules to thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255467,80 +254167,113 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION_QM_SUBSYS",
+ "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 823,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_COORD",
+ "description": "The positions for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 824,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_FORCE",
+ "description": "The forces for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_FORCE_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 825,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MASS",
+ "description": "The masses for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MASS_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 826,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_VELOCITY",
+ "description": "The velocities for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 827,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE",
+ "description": "paramameters of the Nose Hoover thermostat chain",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_LENGTH",
+ "description": "length of the Nose-Hoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255549,10 +254282,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MTS",
+ "description": "number of multiple timesteps to be used for the NoseHoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255561,10 +254294,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_TIMECON",
+ "description": "timeconstant of the thermostat chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255573,22 +254306,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_YOSHIDA",
+ "description": "order of the yoshida integretor used for the thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_COORD",
+ "sub_section": "/packages/30/section_definitions/823",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_FORCE",
+ "sub_section": "/packages/30/section_definitions/824",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_MASS",
+ "sub_section": "/packages/30/section_definitions/825",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/826",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 828,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST",
+ "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_REGION",
+ "description": "Determines the defined region for fast thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255597,31 +254373,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_TYPE",
+ "description": "Specify the thermostat used for the constant temperature ensembles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_DEFINE_REGION",
+ "sub_section": "/packages/30/section_definitions/822",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE",
+ "sub_section": "/packages/30/section_definitions/827",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 936,
+ "m_parent_index": 829,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES",
- "description": "controls the output of the velocities of cores when the shell model is used",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION",
+ "description": "This section provides the possibility to define arbitrary region for the slow thermostat.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_LIST",
+ "description": "Specifies a list of atoms to thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255632,8 +254426,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_MM_SUBSYS",
+ "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255644,8 +254438,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_MOLNAME",
+ "description": "Specifies the name of the molecules to thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255656,87 +254450,113 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_FORMAT",
- "description": "Specifies the format of the output file for the velocities of cores.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION_QM_SUBSYS",
+ "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 830,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_COORD",
+ "description": "The positions for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 831,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE",
+ "description": "The forces for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 832,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MASS",
+ "description": "The masses for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MASS_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES_EACH",
- "sub_section": "/packages/28/section_definitions/935",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 937,
+ "m_parent_index": 833,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_VELOCITY",
+ "description": "The velocities for NOSE HOOVER used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 834,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE",
+ "description": "paramameters of the Nose Hoover thermostat chain",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_LENGTH",
+ "description": "length of the Nose-Hoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255745,10 +254565,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MTS",
+ "description": "number of multiple timesteps to be used for the NoseHoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255757,10 +254577,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_TIMECON",
+ "description": "timeconstant of the thermostat chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255769,46 +254589,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_YOSHIDA",
+ "description": "order of the yoshida integretor used for the thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_COORD",
+ "sub_section": "/packages/30/section_definitions/830",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE",
+ "sub_section": "/packages/30/section_definitions/831",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_MD",
- "description": "Iteration level for the MD steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_MASS",
+ "sub_section": "/packages/30/section_definitions/832",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/833",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 835,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW",
+ "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_REGION",
+ "description": "Determines the defined region for slow thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255817,22 +254656,49 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_TYPE",
+ "description": "Specify the thermostat used for the constant temperature ensembles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_DEFINE_REGION",
+ "sub_section": "/packages/30/section_definitions/829",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE",
+ "sub_section": "/packages/30/section_definitions/834",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 836,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS",
+ "description": "Parameters used in canonical adiabatic free energy sampling (CAFES).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_N_RESP_FAST",
+ "description": "number of respa steps for fast degrees of freedom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255841,10 +254707,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_FAST",
+ "description": "Temperature in K used to control the fast degrees of freedom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255853,10 +254719,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_SLOW",
+ "description": "Temperature in K used to control the slow degrees of freedom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255865,10 +254731,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_TOL_FAST",
+ "description": "Maximum accepted temperature deviation from the expected value, for the fast\nmotion.If 0, no rescaling is performed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -255877,42 +254743,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_TEMP_TOL_SLOW",
+ "description": "Maximum accepted temperature deviation from the expected value, for the slow\nmotion.If 0, no rescaling is performed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST",
+ "sub_section": "/packages/30/section_definitions/828",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW",
+ "sub_section": "/packages/30/section_definitions/835",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 938,
+ "m_parent_index": 837,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS",
- "description": "Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels",
+ "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_PRINT_AVERAGES",
+ "description": "Controls the output the averaged quantities",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -255924,7 +254796,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -255936,7 +254808,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_FILENAME",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -255948,19 +254820,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_FORMAT",
- "description": "Specifies the format of the output file for the force mixing labels.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -255970,9 +254830,9 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_PRINT_AVERAGES_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -255980,31 +254840,21 @@
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH",
- "sub_section": "/packages/28/section_definitions/937",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 939,
+ "m_parent_index": 838,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_RESTART_AVERAGES",
+ "description": "Stores information for restarting averages.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_COLVARS",
+ "description": "COLVARS averages",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256015,8 +254865,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_ECONS",
+ "description": "CONSTANT ENERGY average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256027,8 +254877,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_MMATRIX",
+ "description": "METRIC TENSOR averages",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256039,8 +254889,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PRESS",
+ "description": "PRESSURE average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256051,8 +254901,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_CNSTR",
+ "description": "PV CONSTRAINTS average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256063,8 +254913,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_FOCK_4C",
+ "description": "PV XC average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256075,8 +254925,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_KIN",
+ "description": "PV KINETIC average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256087,8 +254937,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_TOT",
+ "description": "PV TOTAL average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256099,8 +254949,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_VIR",
+ "description": "PV VIRIAL average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256111,8 +254961,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_XC",
+ "description": "PV XC average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256123,8 +254973,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVE_PXX",
+ "description": "P_{XX} average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256135,8 +254985,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEALPHA",
+ "description": "ALPHA cell angle average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256147,8 +254997,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEBETA",
+ "description": "BETA cell angle average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256159,8 +255009,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECELL_A",
+ "description": "CELL VECTOR A average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256171,29 +255021,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECELL_B",
+ "description": "CELL VECTOR B average",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 940,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCES",
- "description": "Controls the output of the forces",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECELL_C",
+ "description": "CELL VECTOR C average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256202,10 +255043,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVECPU",
+ "description": "CPU average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256214,10 +255055,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEGAMMA",
+ "description": "GAMMA cell angle average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256226,10 +255067,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_FORMAT",
- "description": "Specifies the format of the output file for the forces.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEHUGONIOT",
+ "description": "HUGONIOT average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256238,10 +255079,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEKIN_QM",
+ "description": "QM KINETIC ENERGY average in QMMM runs",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256250,10 +255091,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEKIN",
+ "description": "KINETIC ENERGY average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256262,41 +255103,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_FORCES_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEPOT",
+ "description": "POTENTIAL ENERGY average",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCES_EACH",
- "sub_section": "/packages/28/section_definitions/939",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 941,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVETEMP_BARO",
+ "description": "BAROSTAT TEMPERATURE average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256305,10 +255127,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVETEMP_QM",
+ "description": "QM TEMPERATURE average in QMMM runs",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256317,10 +255139,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVETEMP",
+ "description": "TEMPERATURE average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256329,10 +255151,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEVOL",
+ "description": "VOLUME average",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256341,22 +255163,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_RESTART_AVERAGES_ITIMES_START",
+ "description": "TIME STEP starting the evaluation of averages",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 839,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_AVERAGES",
+ "description": "Controls the calculation of the averages during an MD run.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_ACQUISITION_START_TIME",
+ "description": "Setup up the simulation time when the acquisition process to compute averages is\nstarted.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256365,10 +255196,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_AVERAGE_COLVAR",
+ "description": "Switch for computing the averages of COLVARs.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256377,58 +255208,112 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_AVERAGES_SECTION_PARAMETERS",
+ "description": "Controls the calculations of the averages.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_PRINT_AVERAGES",
+ "sub_section": "/packages/30/section_definitions/837",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_AVERAGES_RESTART_AVERAGES",
+ "sub_section": "/packages/30/section_definitions/838",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 840,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_MASS",
+ "description": "The masses for BAROSTAT used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_MASS_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 841,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_CHI",
+ "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_CHI_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 842,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_MASS",
+ "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_MASS_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 843,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN",
+ "description": "Parameters of the adaptive-Langevin thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_TIMECON_LANGEVIN",
+ "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256437,34 +255322,70 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_TIMECON_NH",
+ "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_CHI",
+ "sub_section": "/packages/30/section_definitions/841",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN_MASS",
+ "sub_section": "/packages/30/section_definitions/842",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 844,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 845,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256475,96 +255396,119 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 942,
+ "m_parent_index": 846,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES",
- "description": "Controls the output of the energies of the tworegular FORCE_EVALS in the MIXED methodprinted is step,time,Etot,E_F1,E_F2,CONS_QNT",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR",
+ "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_TIMECON",
+ "description": "Time constant of the CSVR thermostat. A small time constant will result in strong\nthermostatting (useful for initial equilibrations) and a large time constant would\nbe adequate to get weak thermostatting in production runs.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/844",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/845",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 847,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 848,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_S",
+ "description": "The s variable for GLE used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
+ "description": "Specify s variable for GLE thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 849,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES_EACH",
- "sub_section": "/packages/28/section_definitions/941",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 943,
+ "m_parent_index": 850,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE",
+ "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_A_LIST",
+ "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256575,8 +255519,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_A_SCALE",
+ "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256587,8 +255531,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_C_LIST",
+ "description": "C matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256599,68 +255543,139 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_NDIM",
+ "description": "Size of the gle matrix",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/847",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_S",
+ "sub_section": "/packages/30/section_definitions/848",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/849",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 851,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD",
+ "description": "The positions for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 852,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_FORCE",
+ "description": "The forces for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_FORCE_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 853,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MASS",
+ "description": "The masses for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MASS_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 854,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_VELOCITY",
+ "description": "The velocities for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 855,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE",
+ "description": "paramameters of the Nose Hoover thermostat chain",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_LENGTH",
+ "description": "length of the Nose-Hoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256669,10 +255684,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MTS",
+ "description": "number of multiple timesteps to be used for the NoseHoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256681,10 +255696,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_TIMECON",
+ "description": "timeconstant of the thermostat chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256693,46 +255708,120 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_YOSHIDA",
+ "description": "order of the yoshida integretor used for the thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD",
+ "sub_section": "/packages/30/section_definitions/851",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_FORCE",
+ "sub_section": "/packages/30/section_definitions/852",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_MASS",
+ "sub_section": "/packages/30/section_definitions/853",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/854",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 856,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT",
+ "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_TYPE",
+ "description": "Specify the thermostat used for the constant temperature ensembles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN",
+ "sub_section": "/packages/30/section_definitions/843",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR",
+ "sub_section": "/packages/30/section_definitions/846",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_GLE",
+ "sub_section": "/packages/30/section_definitions/850",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE",
+ "sub_section": "/packages/30/section_definitions/855",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 857,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_VELOCITY",
+ "description": "The velocities for BAROSTAT used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256743,17 +255832,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 944,
+ "m_parent_index": 858,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT",
+ "description": "Parameters of barostat.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_PRESSURE",
+ "description": "Initial pressure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256764,8 +255853,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_TEMP_TOL",
+ "description": "Maximum oscillation of the Barostat temperature imposed by rescaling.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256776,8 +255865,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_TEMPERATURE",
+ "description": "Barostat initial temperature. If not set, the ensemble temperature is used\ninstead.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256788,8 +255877,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_TIMECON",
+ "description": "Barostat time constant",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256800,32 +255889,76 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_BAROSTAT_VIRIAL",
+ "description": "For NPT_F only: allows the screening of one or more components of the virial in\norder to relax the cell only along specific cartesian axis",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_MASS",
+ "sub_section": "/packages/30/section_definitions/840",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT",
+ "sub_section": "/packages/30/section_definitions/856",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/857",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 859,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_CASCADE_ATOM_LIST",
+ "description": "Defines a list of atoms for which the initial velocities are modified",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_CASCADE_ATOM_LIST_DEFAULT_KEYWORD",
+ "description": "Defines the list of atoms for which the velocities are modified. Each record\nconsists of the atomic index, the velocity vector, and a weight to define which\nfraction of the total energy is assigned to the current\natom:<p><tt><big>Atomic_index v<sub>x</sub> v<sub>y</sub> v<sub>x</sub>\nWeight</big></tt></p>",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 860,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_CASCADE",
+ "description": "Defines the parameters for the setup of a cascade simulation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_CASCADE_ENERGY",
+ "description": "Total energy transferred to the system during the cascade event.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256834,10 +255967,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_CASCADE_SECTION_PARAMETERS",
+ "description": "Controls the activation of the CASCADE section.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_CASCADE_ATOM_LIST",
+ "sub_section": "/packages/30/section_definitions/859",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 861,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_LANGEVIN",
+ "description": "Controls the set of parameters to run a Langevin MD. The integrator used follows that given in the article by Ricci et al. The user can define regions in the system where\nthe atoms inside undergoes Langevin MD, while those outside the regions undergoes NVE\nBorn Oppenheimer MD. To define the regions, the user should use THERMAL_REGION\nsubsection of MOTION%MD. The theory for Langevin MD involving sub-regions can be found\nin articles by Kantorovitch et al. All the references can be found in the links below.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_MD_LANGEVIN_GAMMA",
+ "description": "Gamma parameter for the Langevin dynamics (LD)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256846,10 +256010,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_LANGEVIN_NOISY_GAMMA",
+ "description": "Imaginary Langevin Friction term for LD with noisy forces.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256858,10 +256022,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_LANGEVIN_SHADOW_GAMMA",
+ "description": "Shadow Langevin Friction term for LD with noisy forces in order to adjust\nNoisy_Gamma.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 862,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_MSST",
+ "description": "Parameters for Multi-Scale Shock Technique (MSST) which simulate the effect of a steady planar shock on a unit cell. Reed et. al. Physical Review Letters 90, 235503\n(2003).",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_MD_MSST_CMASS",
+ "description": "Effective cell mass",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256870,10 +256055,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_MSST_ENERGY",
+ "description": "Initial energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256882,10 +256067,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_MSST_GAMMA",
+ "description": "Damping coefficient for cell volume",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256894,10 +256079,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_MSST_PRESSURE",
+ "description": "Initial pressure",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256906,10 +256091,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_MSST_VOLUME",
+ "description": "Initial volume",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256918,10 +256103,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_MSST_VSHOCK",
+ "description": "Velocity shock",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256932,17 +256117,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 945,
+ "m_parent_index": 863,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY",
- "description": "Dumps unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point.",
+ "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION",
+ "description": "This section provides the possibility to define arbitrary region for the MSD calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_LIST",
+ "description": "Specifies a list of atoms to thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256953,8 +256138,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_MM_SUBSYS",
+ "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256965,8 +256150,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_MOLNAME",
+ "description": "Specifies the name of the molecules to thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -256977,51 +256162,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION_QM_SUBSYS",
+ "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY_EACH",
- "sub_section": "/packages/28/section_definitions/944",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 946,
+ "m_parent_index": 864,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART",
- "description": "Controls the dumping of the restart file during runs. By default keeps a short history of three restarts. See also RESTART_HISTORY",
+ "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD",
+ "description": "Loads an external trajectory file and performs analysis on the loaded snapshots.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DISPLACED_ATOM",
+ "description": "Identify the atoms that moved from their initialposition of a distance larger than\na given tolerance (see msd%displacement_tol).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257032,8 +256195,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_BACKUP_COPIES",
- "description": "Specifies the maximum number of backup copies.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_DISPLACEMENT_TOL",
+ "description": "Lower limit to define displaced atoms",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257044,8 +256207,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_MSD_PER_KIND",
+ "description": "Set up the calculation of the MSD for each atomic kind",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257056,8 +256219,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_MSD_PER_MOLKIND",
+ "description": "Set up the calculation of the MSD for each molecule kind.The position of the\ncenter of mass of the molecule is considered.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257068,8 +256231,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_MSD_PER_REGION",
+ "description": "Set up the calculation of the MSD for each defined region.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257080,8 +256243,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_REF0_FILENAME",
+ "description": "Specify the filename where the initial reference configuration is stored.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257092,8 +256255,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_SPLIT_RESTART_FILE",
- "description": "If specified selected input sections, which are growing with the number of atoms\nin the system, are written to another restart file in binary format instead of the\ndefault restart file in human readable ASCII format. This split of the restart\nfile may provide significant memory savings and an accelerated I/O for systems\nwith a very large number of atoms",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_MSD_SECTION_PARAMETERS",
+ "description": "controls the activation of core-level spectroscopy simulations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257106,25 +256269,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_EACH",
- "sub_section": "/packages/28/section_definitions/943",
+ "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD_DEFINE_REGION",
+ "sub_section": "/packages/30/section_definitions/863",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 947,
+ "m_parent_index": 865,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ",
+ "description": "Loads an external trajectory file and performs analysis on the loaded snapshots.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_CELL_FILE_NAME",
+ "description": "Specify the filename where the cell is stored (for trajectories generated within\nvariable cell ensembles).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257135,8 +256298,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_EVAL_ENERGY_FORCES",
+ "description": "Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257147,8 +256310,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_FIRST_SNAPSHOT",
+ "description": "Index of the snapshot stored in the trajectory file from which to start a REFTRAJ\nrun",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257159,8 +256322,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_LAST_SNAPSHOT",
+ "description": "Index of the last snapshot stored in the trajectory file that is read along a\nREFTRAJ run",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257171,8 +256334,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_STRIDE",
+ "description": "Stride in number of snapshot for the reftraj analysis",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257183,8 +256346,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_TRAJ_FILE_NAME",
+ "description": "Specify the filename where the trajectory is stored.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257195,56 +256358,102 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_REFTRAJ_VARIABLE_VOLUME",
+ "description": "Enables the possibility to read a CELL file with information on the CELL size\nduring the MD.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ_MSD",
+ "sub_section": "/packages/30/section_definitions/864",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 866,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_RESPA",
+ "description": "Multiple timestep integration based on RESPA (implemented for NVE only). RESPA exploits multiple force_eval. In this case the order of the force_eval maps the order\nof the respa shells from the slowest to the fastest force evaluation. If force_evals\nshare the same subsys, it's enough then to specify the subsys in the force_eval\ncorresponding at the first index in the multiple_force_eval list. Can be used to\nspeedup classical and ab initio MD simulations.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_RESPA_FREQUENCY",
+ "description": "The number of reference MD steps between two RESPA corrections.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 867,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_CHI",
+ "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_CHI_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 868,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_MASS",
+ "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_MASS_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 869,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN",
+ "description": "Parameters of the adaptive-Langevin thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_TIMECON_LANGEVIN",
+ "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257253,67 +256462,130 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_TIMECON_NH",
+ "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_CHI",
+ "sub_section": "/packages/30/section_definitions/867",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN_MASS",
+ "sub_section": "/packages/30/section_definitions/868",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 870,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 871,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 872,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR",
+ "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_TIMECON",
+ "description": "Time constant of the CSVR thermostat. A small time constant will result in strong\nthermostatting (useful for initial equilibrations) and a large time constant would\nbe adequate to get weak thermostatting in production runs.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/870",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/871",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 948,
+ "m_parent_index": 873,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES",
- "description": "controls the output of the forces on shells when shell-model is used",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION",
+ "description": "This section provides the possibility to define arbitrary region for the thermostat.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_LIST",
+ "description": "Specifies a list of atoms to thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257324,8 +256596,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_MM_SUBSYS",
+ "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257336,8 +256608,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_MOLNAME",
+ "description": "Specifies the name of the molecules to thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257348,75 +256620,92 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_FORMAT",
- "description": "Specifies the format of the output file for the forces on shells.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION_QM_SUBSYS",
+ "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 874,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 875,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_S",
+ "description": "The s variable for GLE used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
+ "description": "Specify s variable for GLE thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 876,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES_EACH",
- "sub_section": "/packages/28/section_definitions/947",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 949,
+ "m_parent_index": 877,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE",
+ "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_A_LIST",
+ "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257427,8 +256716,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_A_SCALE",
+ "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257439,8 +256728,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_C_LIST",
+ "description": "C matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257451,80 +256740,139 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_GLE_NDIM",
+ "description": "Size of the gle matrix",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/874",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_S",
+ "sub_section": "/packages/30/section_definitions/875",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/876",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 878,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_COORD",
+ "description": "The positions for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 879,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_FORCE",
+ "description": "The forces for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_FORCE_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 880,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MASS",
+ "description": "The masses for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MASS_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 881,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_VELOCITY",
+ "description": "The velocities for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 882,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE",
+ "description": "paramameters of the Nose Hoover thermostat chain",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_LENGTH",
+ "description": "length of the Nose-Hoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257533,10 +256881,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MTS",
+ "description": "number of multiple timesteps to be used for the NoseHoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257545,10 +256893,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_TIMECON",
+ "description": "timeconstant of the thermostat chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257557,22 +256905,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_YOSHIDA",
+ "description": "order of the yoshida integretor used for the thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_COORD",
+ "sub_section": "/packages/30/section_definitions/878",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_FORCE",
+ "sub_section": "/packages/30/section_definitions/879",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_MASS",
+ "sub_section": "/packages/30/section_definitions/880",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/881",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 883,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT",
+ "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_REGION",
+ "description": "Determines the region each thermostat is attached to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257581,31 +256972,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_TYPE",
+ "description": "Specify the thermostat used for the constant temperature ensembles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_AD_LANGEVIN",
+ "sub_section": "/packages/30/section_definitions/869",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_CSVR",
+ "sub_section": "/packages/30/section_definitions/872",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_DEFINE_REGION",
+ "sub_section": "/packages/30/section_definitions/873",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_GLE",
+ "sub_section": "/packages/30/section_definitions/877",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT_NOSE",
+ "sub_section": "/packages/30/section_definitions/882",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 950,
+ "m_parent_index": 884,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY",
- "description": "Controls the output of the trajectory of shells when the shell-model is used",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL",
+ "description": "Parameters of shell model in adiabatic dynamics.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_DISPLACEMENT_SHELL_TOL",
+ "description": "This keyword sets a maximum variation of the shell core distance in each Cartesian\ndirection.The maximum internal core-shell velocity is evaluated and if it is too\nlarge to remainwithin the assigned limit, the time step is rescaled\naccordingly,and the first half step of the velocity verlet is repeated.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257616,8 +257049,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_CHARGE_BETA",
- "description": "Write the MM charges to the BETA field of the PDB file",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_NOSE_PARTICLE",
+ "description": "If nvt or npt, the core and shell velocities are controlled by the same thermostat\nused for the particle. This might favour heat exchange and additional rescaling of\nthe internal core-shell velocity is needed (TEMP_TOL)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257628,8 +257061,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_CHARGE_EXTENDED",
- "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_TEMP_TOL",
+ "description": "Maximum accepted temperature deviation from the expected value, for the internal\ncore-shell motion.If 0, no rescaling is performed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257640,20 +257073,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_CHARGE_OCCUP",
- "description": "Write the MM charges to the OCCUP field of the PDB file",
+ "name": "x_cp2k_input_MOTION_MD_SHELL_TEMPERATURE",
+ "description": "Temperature in K used to control the internal velocities of the core-shell motion",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL_THERMOSTAT",
+ "sub_section": "/packages/30/section_definitions/883",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 885,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION",
+ "description": "This section provides the possibility to define arbitrary region",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_DO_LANGEVIN",
+ "description": "When ENSEMBLE is set to LANGEVIN, Controls whether the atoms in the thermal region\nshould undergo Langevin MD. If not, then they will undergo NVE Born-Oppenheimer\nMD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257662,10 +257114,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_LIST",
+ "description": "Specifies a list of atoms belonging to the region.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257674,10 +257126,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_FORMAT",
- "description": "Specifies the format of the output file for the trajectory of shells.",
+ "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_TEMP_TOL",
+ "description": "Maximum accepted temperature deviation from the expected value for this region. If\ntemp_tol=0 no rescaling is performed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257686,22 +257138,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION_TEMPERATURE",
+ "description": "The temperature in K used to initialize the velocities of the atoms in this region",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 886,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION",
+ "description": "Define regions where different initialization and control of the temperature is used. When MOTION%MD%ENSEMBLE is set to LANGEVIN, this section controls if the atoms defined\ninside and outside the thermal regions should undergo Langevin MD or NVE Born-\nOppenheimer MD. The theory behind Langevin MD using different regions can be found in\narticles by Kantorovitch et al. listed below.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_DO_LANGEVIN_DEFAULT",
+ "description": "If ENSEMBLE is set to LANGEVIN, controls whether the atoms NOT defined in the\nthermal regions to undergo langevin MD or not. If not, then the atoms will undergo\nNVE Born-Oppenheimer MD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257710,10 +257171,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MD_THERMAL_REGION_FORCE_RESCALING",
+ "description": "Control the rescaling ot the velocities in all the regions, according to the\ntemperature assigned to each reagion, when RESTART_VELOCITY in EXT_RESTART is\nactive.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257726,49 +257187,67 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH",
- "sub_section": "/packages/28/section_definitions/949",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION_DEFINE_REGION",
+ "sub_section": "/packages/30/section_definitions/885",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 951,
+ "m_parent_index": 887,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_CHI",
+ "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_CHI_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 888,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_MASS",
+ "description": "Information to initialize the Ad-Langevin thermostat DOF MASS",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_MASS_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 889,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN",
+ "description": "Parameters of the adaptive-Langevin thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_TIMECON_LANGEVIN",
+ "description": "Time constant of the Langevin part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257777,70 +257256,130 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_TIMECON_NH",
+ "description": "Time constant of the Nose-Hoover part of the AD_LANGEVIN thermostat. A small time\nconstant will result in strong thermostatting (useful for initial equilibrations)\nand a large time constant would be adequate to get weak thermostatting in\nproduction runs.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_CHI",
+ "sub_section": "/packages/30/section_definitions/887",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN_MASS",
+ "sub_section": "/packages/30/section_definitions/888",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 890,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 891,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 892,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR",
+ "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_TIMECON",
+ "description": "Time constant of the CSVR thermostat. A small time constant will result in strong\nthermostatting (useful for initial equilibrations) and a large time constant would\nbe adequate to get weak thermostatting in production runs.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/890",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/891",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 893,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_DEFINE_REGION",
+ "description": "This section provides the possibility to define arbitrary region for the thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_LIST",
+ "description": "Specifies a list of atoms to thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257849,10 +257388,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_MM_SUBSYS",
+ "description": "In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257861,10 +257400,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_MOLNAME",
+ "description": "Specifies the name of the molecules to thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257873,46 +257412,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_DEFINE_REGION_QM_SUBSYS",
+ "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 894,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 895,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_S",
+ "description": "The s variable for GLE used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
+ "description": "Specify s variable for GLE thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 896,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257923,17 +257489,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 952,
+ "m_parent_index": 897,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES",
- "description": "Controls the output of the velocities of shells when the shell model is used",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE",
+ "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_A_LIST",
+ "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257944,8 +257510,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_A_SCALE",
+ "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257956,8 +257522,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_C_LIST",
+ "description": "C matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -257968,75 +257534,139 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_FORMAT",
- "description": "Specifies the format of the output file for the velocities of shells.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_NDIM",
+ "description": "Size of the gle matrix",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/894",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_S",
+ "sub_section": "/packages/30/section_definitions/895",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/896",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 898,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_COORD",
+ "description": "The positions for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 899,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_FORCE",
+ "description": "The forces for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_FORCE_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 900,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_MASS",
+ "description": "The masses for NOSE HOOVER used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_MASS_DEFAULT_KEYWORD",
+ "description": "Specify masses of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 901,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_VELOCITY",
+ "description": "The velocities for NOSE HOOVER used for restart",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES_EACH",
- "sub_section": "/packages/28/section_definitions/951",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 953,
+ "m_parent_index": 902,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRESS_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE",
+ "description": "paramameters of the Nose Hoover thermostat chain",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_LENGTH",
+ "description": "length of the Nose-Hoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258047,8 +257677,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_MTS",
+ "description": "number of multiple timesteps to be used for the NoseHoover chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258059,8 +257689,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_TIMECON",
+ "description": "timeconstant of the thermostat chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258071,20 +257701,63 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_YOSHIDA",
+ "description": "order of the yoshida integretor used for the thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_COORD",
+ "sub_section": "/packages/30/section_definitions/898",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_FORCE",
+ "sub_section": "/packages/30/section_definitions/899",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_MASS",
+ "sub_section": "/packages/30/section_definitions/900",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/901",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 903,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT",
+ "description": "Specify thermostat type and parameters controlling the thermostat.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_REGION",
+ "description": "Determines the region each thermostat is attached to.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258093,22 +257766,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_TYPE",
+ "description": "Specify the thermostat used for the constant temperature ensembles.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_AD_LANGEVIN",
+ "sub_section": "/packages/30/section_definitions/889",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_CSVR",
+ "sub_section": "/packages/30/section_definitions/892",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_DEFINE_REGION",
+ "sub_section": "/packages/30/section_definitions/893",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE",
+ "sub_section": "/packages/30/section_definitions/897",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_NOSE",
+ "sub_section": "/packages/30/section_definitions/902",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 904,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD_VELOCITY_SOFTENING",
+ "description": "A method to initialize the velocities along low-curvature directions in order to favors MD trajectories to cross rapidly over small energy barriers into neighboring\nbasins. In each iteration the forces are calculated at a point y, which is slightly\ndisplaced from the current positions x in the direction of the original velocities v.\nThe velocities are then updated with the force component F_t, which is perpendicular\nto N. N = v / |v|; y = x + delta * N; F_t = F(y) - \u2329 F(y) | N \u232a * N; v' = v + alpha\n* F_t",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_ALPHA",
+ "description": "Mixing factor used for updating velocities.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258117,10 +257841,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_DELTA",
+ "description": "Displacement used to obtain y.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258129,22 +257853,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_STEPS",
+ "description": "Number of softening iterations performed. Typical values are around 40 steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 905,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_MD",
+ "description": "This section defines the whole set of parameters needed perform an MD run.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_ANGVEL_TOL",
+ "description": "The maximum accepted angular velocity. This option is ignored when the system is\nperiodic. Removes the components of the velocities thatproject on the external\nrotational degrees of freedom.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258153,10 +257886,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_MD_ANGVEL_ZERO",
+ "description": "Set the initial angular velocity to zero. This option is ignored when the system\nis periodic or when initial velocities are defined. Technically, the part of the\nrandom initial velocities that projects on the external rotational degrees of\nfreedom is subtracted.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258165,10 +257898,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_MD_ANNEALING_CELL",
+ "description": "Specifies the rescaling factor for annealing velocities of the CELL Automatically\nenables the annealing procedure for the CELL. This scheme works only for ensambles\nthat do not have thermostat on CELLS velocities.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258177,10 +257910,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_MD_ANNEALING",
+ "description": "Specifies the rescaling factor for annealing velocities. Automatically enables the\nannealing procedure. This scheme works only for ensembles that do not have\nthermostats on particles.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258189,10 +257922,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_MD_COMVEL_TOL",
+ "description": "The maximum accepted velocity of the center of mass. With Shell-Model, comvel may\ndrift if MD%THERMOSTAT%REGION /= GLOBAL",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258201,31 +257934,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_MD_DISPLACEMENT_TOL",
+ "description": "This keyword sets a maximum atomic displacement in each Cartesian direction.The\nmaximum velocity is evaluated and if it is too large to remainwithin the assigned\nlimit, the time step is rescaled accordingly,and the first half step of the\nvelocity verlet is repeated.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 954,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRESS",
- "description": "Controls the output of the stress tensor",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_MD_ECONS_START_VAL",
+ "description": "The starting value of the conserved quantity",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258234,10 +257958,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_MD_ENSEMBLE",
+ "description": "The ensemble/integrator that you want to use for MD propagation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258246,10 +257970,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_MD_SCALE_TEMP_KIND",
+ "description": "When necessary rescale the temperature per each kind separately",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258258,10 +257982,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_MD_STEP_START_VAL",
+ "description": "The starting step value for the MD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258270,41 +257994,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_MD_STEPS",
+ "description": "The number of MD steps to perform",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRESS_EACH",
- "sub_section": "/packages/28/section_definitions/953",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 955,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_MD_TEMP_KIND",
+ "description": "Compute the temperature per each kind separately",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258313,10 +258018,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_MD_TEMP_TOL",
+ "description": "The maximum accepted deviation of the (global) temperaturefrom the desired target\ntemperature before a rescaling of the velocites is performed. If it is 0 no\nrescaling is performed. NOTE: This keyword is obsolescent; Using a CSVR thermostat\nwith a short timeconstant is recommended as a better alternative.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258325,10 +258030,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_TEMPERATURE",
+ "description": "The temperature in K used to initialize the velocities with init and pos restart,\nand in the NPT/NVT simulations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258337,10 +258042,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_MD_TIME_START_VAL",
+ "description": "The starting timer value for the MD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258349,94 +258054,259 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_MD_TIMESTEP",
+ "description": "The length of an integration step (in case RESPA the large TIMESTEP)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS",
+ "sub_section": "/packages/30/section_definitions/836",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_AVERAGES",
+ "sub_section": "/packages/30/section_definitions/839",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT",
+ "sub_section": "/packages/30/section_definitions/858",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_CASCADE",
+ "sub_section": "/packages/30/section_definitions/860",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_LANGEVIN",
+ "sub_section": "/packages/30/section_definitions/861",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_MSST",
+ "sub_section": "/packages/30/section_definitions/862",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_REFTRAJ",
+ "sub_section": "/packages/30/section_definitions/865",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_RESPA",
+ "sub_section": "/packages/30/section_definitions/866",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_SHELL",
+ "sub_section": "/packages/30/section_definitions/884",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMAL_REGION",
+ "sub_section": "/packages/30/section_definitions/886",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT",
+ "sub_section": "/packages/30/section_definitions/903",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_MD_VELOCITY_SOFTENING",
+ "sub_section": "/packages/30/section_definitions/904",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 906,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_BEADS_COORD",
+ "description": "The positions for BEADS used for restart",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_PINT_BEADS_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 907,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_BEADS_VELOCITY",
+ "description": "The velocities for BEADS used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_PINT_BEADS_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 908,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_BEADS",
+ "description": "Sets positions and velocities of the beads",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_BEADS_COORD",
+ "sub_section": "/packages/30/section_definitions/906",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_BEADS_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/907",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 909,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE_RNG_INIT",
+ "description": "Information to initialize the parallel random number generator streams",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_RNG_INIT_DEFAULT_KEYWORD",
+ "description": "Specify an initial RNG stream record",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 910,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE_S",
+ "description": "The s variable for GLE used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_S_DEFAULT_KEYWORD",
+ "description": "Specify s variable for GLE thermostat",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 911,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE_THERMOSTAT_ENERGY",
+ "description": "Information to initialize the CSVR thermostat energy.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_THERMOSTAT_ENERGY_DEFAULT_KEYWORD",
+ "description": "Specify an initial thermostat energy for CSVR thermostat.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 912,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE",
+ "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_A_LIST",
+ "description": "A matrix The defaults give optimal sampling for most cristalline and liquid\ncompounds. Generated with the parameters set kv_4-4.acentered on w_0=40 cm^-1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258445,10 +258315,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_A_SCALE",
+ "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258457,10 +258327,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_C_LIST",
+ "description": "C matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258469,55 +258339,99 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_PINT_GLE_NDIM",
+ "description": "Size of the gle matrix",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE_RNG_INIT",
+ "sub_section": "/packages/30/section_definitions/909",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE_S",
+ "sub_section": "/packages/30/section_definitions/910",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE_THERMOSTAT_ENERGY",
+ "sub_section": "/packages/30/section_definitions/911",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 956,
+ "m_parent_index": 913,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA",
- "description": "Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_COORD",
+ "description": "The positions for HELIUM used for restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 914,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_FORCE",
+ "description": "Forces exerted by the helium on the solute system (used for restarts)",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_ANGLE",
- "description": "Print the angle formed by the atoms specified by their indices",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_FORCE_DEFAULT_KEYWORD",
+ "description": "Number of real values should be 3 * <num_solute_atoms> * <num_solute_beads>",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 915,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_M_SAMPLING",
+ "description": "Permutation cycle length sampling settings",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_M_SAMPLING_M_RATIO",
+ "description": "Probability ratio betw M-VALUE and other cycle lengths",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258526,34 +258440,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_DIHEDRAL_ANGLE",
- "description": "Print the dihedral angle between the planes defined by the atoms (a,b,c) and the\natoms (b,c,d) specified by their indices",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_M_SAMPLING_M_VALUE",
+ "description": "Value of m treated in a special way",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 916,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_PERM",
+ "description": "Permutation state used for restart",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_DISTANCE",
- "description": "Print the distance between the atoms a and b specified by their indices",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_PERM_DEFAULT_KEYWORD",
+ "description": "Specify particle index permutation for every helium atom",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 917,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RDF",
+ "description": "Radial distribution function generation settings",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RDF_MAXR",
+ "description": "Maximum RDF range, defaults to unit cell size",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258562,34 +258494,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RDF_NBIN",
+ "description": "Number of bins",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 918,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO_CUBE_DATA",
+ "description": "Density data used for restarts",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_POSITION_SCALED",
- "description": "Print the position vectors in scaled coordinates of the atoms specified by a list\nof their indices",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_CUBE_DATA_DEFAULT_KEYWORD",
+ "description": "Cubefile data",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 919,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO",
+ "description": "Density distribution settings",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_POSITION",
- "description": "Print the position vectors in Cartesian coordinates of the atoms specified by a\nlist of their indices",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_IWEIGHT",
+ "description": "Weight the restarted density should be given (number of MC steps used to average\nthe restarted density, negative value - the same weight as the run-time density,\nusually should not be changed)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258598,10 +258548,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_NBIN",
+ "description": "Number of bins",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258610,10 +258560,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RHO_SECTION_PARAMETERS",
+ "description": "Whether or not to actually calculate densities (requires significant amount of\nmemory, depending on the value of NBIN)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258626,25 +258576,46 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA_EACH",
- "sub_section": "/packages/28/section_definitions/955",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO_CUBE_DATA",
+ "sub_section": "/packages/30/section_definitions/918",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 957,
+ "m_parent_index": 920,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY_EACH",
- "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RNG_STATE",
+ "description": "Random number generator state for all processors",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_RNG_STATE_DEFAULT_KEYWORD",
+ "description": "Three real arrays of DIMENSION(3,2) times two RNG streams - 36 real values per\nprocessor",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 921,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM",
+ "description": "The section that controls optional helium solvent environment (highly experimental, not for general use yet)",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_BISECTION",
+ "description": "how many time slices to change at once (+1). Must be a power of 2 currently",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258655,8 +258626,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_BSSE",
- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_CELL_SHAPE",
+ "description": "PBC unit cell shape for helium",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258667,8 +258638,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_CELL_SIZE",
+ "description": "PBC unit cell size (NOTE 1: density, number of atoms and volume are interdependent\n- give only two of them; NOTE 2: for small cell sizes specify NATOMS instead)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258679,8 +258650,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_EP_LIN_SOLVER",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_DENSITY",
+ "description": "trial density of helium for determining the helium box size",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258691,8 +258662,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_GEO_OPT",
- "description": "Iteration level for the Geometry optimization steps.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_DROP_UNUSED_ENVS",
+ "description": "Drop He environments if N_restart > N_runtime (Warning: this will cause data loss\nin the restart file!)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258703,8 +258674,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_HELIUM_ONLY",
+ "description": "Simulate helium solvent only, disregard solute entirely",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258715,8 +258686,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_MD",
- "description": "Iteration level for the MD steps.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_INOROT",
+ "description": "Number of MC iterations at the same time slice(s)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258727,8 +258698,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_IROT",
+ "description": "how often to reselect the time slice(s) to work on",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258739,8 +258710,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_MAX_PERM_CYCLE",
+ "description": "how large cyclic permutations to try",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258751,8 +258722,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_NATOMS",
+ "description": "Number of helium atoms",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258763,8 +258734,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_REPLICA_EVAL",
- "description": "Iteration level for the evaluation of the Replica Environment",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_NBEADS",
+ "description": "Number of helium path integral beads",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258775,8 +258746,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_ROT_OPT",
- "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_NUM_ENV",
+ "description": "Number of independent helium environments (only for restarts, do not set\nexplicitly)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258787,8 +258758,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_PERIODIC",
+ "description": "Use periodic boundary conditions for helium",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258799,8 +258770,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_SPLINE_FIND_COEFFS",
- "description": "Iteration level for the solution of the coefficients of the splines",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_POTENTIAL_FILE_NAME",
+ "description": "Name of the Helium interaction potential file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258811,29 +258782,99 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_XAS_SCF",
- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_PRESAMPLE",
+ "description": "Presample He coordinates before first PIMD step",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_HELIUM_SECTION_PARAMETERS",
+ "description": "Whether or not to actually use this section",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_COORD",
+ "sub_section": "/packages/30/section_definitions/913",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_FORCE",
+ "sub_section": "/packages/30/section_definitions/914",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_M_SAMPLING",
+ "sub_section": "/packages/30/section_definitions/915",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_PERM",
+ "sub_section": "/packages/30/section_definitions/916",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RDF",
+ "sub_section": "/packages/30/section_definitions/917",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RHO",
+ "sub_section": "/packages/30/section_definitions/919",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM_RNG_STATE",
+ "sub_section": "/packages/30/section_definitions/920",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 958,
+ "m_parent_index": 922,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY",
- "description": "Controls the output of the trajectory",
+ "name": "x_cp2k_section_input_MOTION_PINT_INIT",
+ "description": "Controls the initialization if the beads are not present",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_CENTROID_SPEED",
+ "description": "adds random velocity component to the centroid modes (useful to correct for the\naveraging out of the speed of various beads)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258844,8 +258885,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_CHARGE_BETA",
- "description": "Write the MM charges to the BETA field of the PDB file",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_CORRELATED",
+ "description": "Use the same Levy path for all atoms, though with mass-dependent variances (might\nhelp at very low T)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258856,8 +258897,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_CHARGE_EXTENDED",
- "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_POS_SAMPLE",
+ "description": "Sample bead positions assuming free particle behavior (performs a Levy random walk\nof length P around the classical position of each atom at the physical temperature\ndefined in PINT%TEMP)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258868,8 +258909,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_CHARGE_OCCUP",
- "description": "Write the MM charges to the OCCUP field of the PDB file",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_SEED",
+ "description": "Initial seed for the (pseudo)random number generator that controls Levy walk for\nbead positions.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258880,8 +258921,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_LEVY_TEMP_FACTOR",
+ "description": "Multiplicative correction factor for the temperature at which the Levy walk is\nperformed (correction is due to the interactions that modify the spread of a free\nparticle)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258892,8 +258933,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_RANDOMIZE_POS",
+ "description": "add gaussian noise to the positions of the beads",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258904,8 +258945,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_FORMAT",
- "description": "Specifies the format of the output file for the trajectory.",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_VELOCITY_QUENCH",
+ "description": "set the initial velocities to zero",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258916,8 +258957,272 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PINT_INIT_VELOCITY_SCALE",
+ "description": "scale initial velocities to the temperature given in MOTION%PINT%TEMP",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 923,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_NORMALMODE",
+ "description": "Controls the normal mode transformation",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NORMALMODE_MODEFACTOR",
+ "description": "mass scale factor for non-centroid degrees of freedom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NORMALMODE_Q_BEAD",
+ "description": "Value of the thermostat mass of non-centroid degrees of freedom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NORMALMODE_Q_CENTROID",
+ "description": "Value of the thermostat mass of centroid degree of freedom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 924,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_NOSE_COORD",
+ "description": "The positions for NOSE used for restart",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NOSE_COORD_DEFAULT_KEYWORD",
+ "description": "Specify positions of the system",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 925,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_NOSE_VELOCITY",
+ "description": "The velocities for NOSE used for restart",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NOSE_VELOCITY_DEFAULT_KEYWORD",
+ "description": "Specify velocities of the system",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 926,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_NOSE",
+ "description": "Controls the Nose-Hoover thermostats",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NOSE_NNOS",
+ "description": "length of nose-hoover chain. 0 means no thermostat",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_NOSE_COORD",
+ "sub_section": "/packages/30/section_definitions/924",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_NOSE_VELOCITY",
+ "sub_section": "/packages/30/section_definitions/925",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 927,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT_STAGING",
+ "description": "The section that controls the staging transformation",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_STAGING_J",
+ "description": "Value of the j parameter for the staging transformation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_STAGING_Q_END",
+ "description": "Value of the nose-hoover mass for the endbead (Q_end)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 928,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PINT",
+ "description": "The section that controls a path integral run",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_DT",
+ "description": "timestep (might be subdivised in nrespa subtimesteps",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_FIX_CENTROID_POS",
+ "description": "Propagate all DOF but the centroid - useful for equilibration of the non-centroid\nmodes (activated only if TRANSFORMATION==NORMAL)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_ITERATION",
+ "description": "Specify the iteration number from which it should be counted",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_MAX_STEP",
+ "description": "Maximum step number (the program will stop if ITERATION >= MAX_STEP even if\nNUM_STEPS has not been reached)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NRESPA",
+ "description": "number of respa steps for the bead for each md step",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_NUM_STEPS",
+ "description": "Number of steps (if MAX_STEP is not explicitly given the program will perform this\nnumber of steps)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_PROC_PER_REPLICA",
+ "description": "Specify number of processors to use for each replica",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_P",
+ "description": "Specify number beads to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258928,8 +259233,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PINT_T_TOL",
+ "description": "threshold for the oscillations of the temperature excedeed which the temperature\nis rescaled. 0 means no rescaling.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258940,8 +259245,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_PINT_TEMP",
+ "description": "The temperature you want to simulate",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PINT_TRANSFORMATION",
+ "description": "Specifies the coordinate transformation to use",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -258954,24 +259271,72 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY_EACH",
- "sub_section": "/packages/28/section_definitions/957",
+ "name": "x_cp2k_section_input_MOTION_PINT_BEADS",
+ "sub_section": "/packages/30/section_definitions/908",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_GLE",
+ "sub_section": "/packages/30/section_definitions/912",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_HELIUM",
+ "sub_section": "/packages/30/section_definitions/921",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_INIT",
+ "sub_section": "/packages/30/section_definitions/922",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_NORMALMODE",
+ "sub_section": "/packages/30/section_definitions/923",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_NOSE",
+ "sub_section": "/packages/30/section_definitions/926",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PINT_STAGING",
+ "sub_section": "/packages/30/section_definitions/927",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 959,
+ "m_parent_index": 929,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CELL_EACH",
"description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_BAND",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_BAND",
"description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
@@ -258983,7 +259348,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_BSSE",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_BSSE",
"description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
@@ -258995,7 +259360,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_CELL_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_CELL_OPT",
"description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
@@ -259007,7 +259372,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_EP_LIN_SOLVER",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_EP_LIN_SOLVER",
"description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
@@ -259019,7 +259384,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_GEO_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_GEO_OPT",
"description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
@@ -259031,7 +259396,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_JUST_ENERGY",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_JUST_ENERGY",
"description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
@@ -259043,7 +259408,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_MD",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_MD",
"description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
@@ -259055,7 +259420,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_METADYNAMICS",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_METADYNAMICS",
"description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
@@ -259067,7 +259432,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_POWELL_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_POWELL_OPT",
"description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
@@ -259079,7 +259444,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_QS_SCF",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_QS_SCF",
"description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
@@ -259091,7 +259456,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_REPLICA_EVAL",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_REPLICA_EVAL",
"description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
@@ -259103,7 +259468,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_ROT_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_ROT_OPT",
"description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
@@ -259115,7 +259480,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_SHELL_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_SHELL_OPT",
"description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
@@ -259127,7 +259492,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_SPLINE_FIND_COEFFS",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_SPLINE_FIND_COEFFS",
"description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
@@ -259139,7 +259504,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_XAS_SCF",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_EACH_XAS_SCF",
"description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
@@ -259151,16 +259516,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 960,
+ "m_parent_index": 930,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR",
- "description": "Dumps the translation vector applied along an MD (if any). Useful for postprocessing of QMMM trajectories in which the QM fragment is continuously centered in the QM box",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CELL",
+ "description": "Controls the output of the simulation cell. For later analysis of the trajectory it is recommendable that the frequency of printing is the same as the one used for the\ntrajectory file.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -259172,7 +259537,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -259184,7 +259549,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_FILENAME",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -259196,7 +259561,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -259208,7 +259573,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_PRINT_CELL_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -259222,24 +259587,24 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH",
- "sub_section": "/packages/28/section_definitions/959",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CELL_EACH",
+ "sub_section": "/packages/30/section_definitions/929",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 961,
+ "m_parent_index": 931,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES_EACH",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES_EACH",
"description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_BAND",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_BAND",
"description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
@@ -259251,7 +259616,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_BSSE",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_BSSE",
"description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
@@ -259263,7 +259628,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_CELL_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_CELL_OPT",
"description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
@@ -259275,7 +259640,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_EP_LIN_SOLVER",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_EP_LIN_SOLVER",
"description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
@@ -259287,7 +259652,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_GEO_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_GEO_OPT",
"description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
@@ -259299,7 +259664,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_JUST_ENERGY",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_JUST_ENERGY",
"description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
@@ -259311,7 +259676,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_MD",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_MD",
"description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
@@ -259323,7 +259688,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_METADYNAMICS",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_METADYNAMICS",
"description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
@@ -259335,7 +259700,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_POWELL_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_POWELL_OPT",
"description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
@@ -259347,7 +259712,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_QS_SCF",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_QS_SCF",
"description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
@@ -259359,7 +259724,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_REPLICA_EVAL",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_REPLICA_EVAL",
"description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
@@ -259371,7 +259736,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_ROT_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_ROT_OPT",
"description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
@@ -259383,7 +259748,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_SHELL_OPT",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_SHELL_OPT",
"description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
@@ -259395,7 +259760,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_SPLINE_FIND_COEFFS",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_SPLINE_FIND_COEFFS",
"description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
@@ -259407,7 +259772,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_XAS_SCF",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_EACH_XAS_SCF",
"description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
@@ -259419,16 +259784,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 962,
+ "m_parent_index": 932,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES",
- "description": "Controls the output of the velocities",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES",
+ "description": "controls the output of the forces on cores when shell-model is used",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -259440,7 +259805,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -259452,7 +259817,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_FILENAME",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -259464,8 +259829,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_FORMAT",
- "description": "Specifies the format of the output file for the velocities.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_FORMAT",
+ "description": "Specifies the format of the output file for the forces on cores.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259476,7 +259841,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -259488,7 +259853,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -259500,7 +259865,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_UNIT",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_UNIT",
"description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
@@ -259514,170 +259879,85 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES_EACH",
- "sub_section": "/packages/28/section_definitions/961",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES_EACH",
+ "sub_section": "/packages/30/section_definitions/931",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 963,
+ "m_parent_index": 933,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_PRINT",
- "description": "Controls the printing properties during an MD run",
- "sub_sections": [
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CELL",
- "sub_section": "/packages/28/section_definitions/930",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES",
- "sub_section": "/packages/28/section_definitions/932",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY",
- "sub_section": "/packages/28/section_definitions/934",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES",
- "sub_section": "/packages/28/section_definitions/936",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS",
- "sub_section": "/packages/28/section_definitions/938",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_FORCES",
- "sub_section": "/packages/28/section_definitions/940",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES",
- "sub_section": "/packages/28/section_definitions/942",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY",
- "sub_section": "/packages/28/section_definitions/945",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_RESTART",
- "sub_section": "/packages/28/section_definitions/946",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES",
- "sub_section": "/packages/28/section_definitions/948",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY",
- "sub_section": "/packages/28/section_definitions/950",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES",
- "sub_section": "/packages/28/section_definitions/952",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRESS",
- "sub_section": "/packages/28/section_definitions/954",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA",
- "sub_section": "/packages/28/section_definitions/956",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY",
- "sub_section": "/packages/28/section_definitions/958",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR",
- "sub_section": "/packages/28/section_definitions/960",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES",
- "sub_section": "/packages/28/section_definitions/962",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 964,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS_RESTART",
- "description": "Controls the printing of Hessian Restart file",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259686,10 +259966,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259698,10 +259978,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259710,10 +259990,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259722,31 +260002,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 965,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS",
- "description": "Provides parameters to tune the BFGS optimization",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_FILE_NAME",
- "description": "Specifies the name of the file used to read the initial Hessian.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259755,10 +260026,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_HESSIAN",
- "description": "Controls the reading of the initial Hessian from file.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259767,10 +260038,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_TRUST_RADIUS",
- "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259779,10 +260050,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_USE_MODEL_HESSIAN",
- "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259791,41 +260062,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_USE_RAT_FUN_OPT",
- "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS_RESTART",
- "sub_section": "/packages/28/section_definitions/964",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 966,
+ "m_parent_index": 934,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT",
- "description": "Provides parameters to tune the line search for the two point based line search.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY",
+ "description": "Controls the output of the trajectory of cores when the shell-model is used",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
- "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259836,29 +260097,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
- "description": "Max allowed value for the line search step.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_CHARGE_BETA",
+ "description": "Write the MM charges to the BETA field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 967,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD",
- "description": "Provides parameters to tune the line search for the gold search.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
- "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_CHARGE_EXTENDED",
+ "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259867,10 +260119,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
- "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_CHARGE_OCCUP",
+ "description": "Write the MM charges to the OCCUP field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259879,10 +260131,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
- "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259891,70 +260143,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
- "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 968,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH",
- "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_TYPE",
- "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_FORMAT",
+ "description": "Specifies the format of the output file for the trajectory of cores.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT",
- "sub_section": "/packages/28/section_definitions/966",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD",
- "sub_section": "/packages/28/section_definitions/967",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 969,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG",
- "description": "Provides parameters to tune the conjugate gradient optimization",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_FLETCHER_REEVES",
- "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259963,10 +260179,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_MAX_STEEP_STEPS",
- "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259975,10 +260191,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_RESTART_LIMIT",
- "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -259991,25 +260207,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH",
- "sub_section": "/packages/28/section_definitions/968",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY_EACH",
+ "sub_section": "/packages/30/section_definitions/933",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 970,
+ "m_parent_index": 935,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_LBFGS",
- "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_MAX_F_PER_ITER",
- "description": "Maximum number of force evaluations per iteration(used for the line search)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260020,8 +260236,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_MAX_H_RANK",
- "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260032,8 +260248,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_WANTED_PROJ_GRADIENT",
- "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260044,29 +260260,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_WANTED_REL_F_ERROR",
- "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 971,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT",
- "description": "This section sets the environment for the optimization of the shell-core distances that might turn to be necessary along a MD run using a shell-model potential. The\noptimization procedure is activated when at least one of the shell-core pairs becomes\ntoo elongated, i.e. when the assumption of point dipole is not longer valid.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_MAX_DR",
- "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260075,10 +260282,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_MAX_FORCE",
- "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260087,10 +260294,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_MAX_ITER",
- "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260099,10 +260306,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_OPTIMIZER",
- "description": "Specify which method to use to perform a geometry optimization.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260111,10 +260318,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_RMS_DR",
- "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260123,10 +260330,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_RMS_FORCE",
- "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260135,81 +260342,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_SHELL_OPT_STEP_START_VAL",
- "description": "The starting step value for the SHELL_OPT module.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS",
- "sub_section": "/packages/28/section_definitions/965",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG",
- "sub_section": "/packages/28/section_definitions/969",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT_LBFGS",
- "sub_section": "/packages/28/section_definitions/970",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 972,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_MOVE_TYPE",
- "description": "This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule\nrotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE\nvolume change, ATOM_SWAP swaps two atoms of different type.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_ATOMS",
- "description": "Defines the atomic kinds involved in the move. Up to now only used for the atom\nswap.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_INIT_ACC_PROB",
- "description": "Defines the initial probability of accepting the move.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_PROB",
- "description": "Defines the probability of the move (considering the ration between the selected\nmoves)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260218,10 +260378,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_SECTION_PARAMETERS",
- "description": "The name of the move type described in this section.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260230,10 +260390,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_SIZE",
- "description": "Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree],\nPROT_REORDER [], VOL_MOVE [A], ATOM_SWAP",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260244,17 +260404,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 973,
+ "m_parent_index": 936,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE",
- "description": "This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule\nrotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE\nvolume change, ATOM_SWAP swaps two atoms of different type.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES",
+ "description": "controls the output of the velocities of cores when the shell model is used",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_ATOMS",
- "description": "Defines the atomic kinds involved in the move. Up to now only used for the atom\nswap.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260265,8 +260425,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_INIT_ACC_PROB",
- "description": "Defines the initial probability of accepting the move.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260277,8 +260437,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_PROB",
- "description": "Defines the probability of the move (considering the ration between the selected\nmoves)",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260289,8 +260449,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_SECTION_PARAMETERS",
- "description": "The name of the move type described in this section.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_FORMAT",
+ "description": "Specifies the format of the output file for the velocities of cores.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260301,41 +260461,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_SIZE",
- "description": "Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree],\nPROT_REORDER [], VOL_MOVE [A], ATOM_SWAP",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 974,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES",
- "description": "This section specifies the TMC move types, which are performed within the nested Monte Carlo (NMC). thus using the approximate potential.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_INIT_ACC_PROB",
- "description": "Defines the initial probability of accepting the move.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_NMC_FILE_NAME",
- "description": "input file name for the approximate potential for Nested Monte Carlo.",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260344,10 +260471,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_NR_NMC_STEPS",
- "description": "the number of Nested Mont Carlo moves with in one MC move should be huge enough to\nreach euilibrium state",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260356,10 +260483,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_PROB",
- "description": "Defines the probability of the NMC move (considering the ration between the\nselected other moves)the probabilities of the move types in the NMC section\ndefines only the weight within the NMC steps",
+ "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260372,91 +260499,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE",
- "sub_section": "/packages/28/section_definitions/973",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES_EACH",
+ "sub_section": "/packages/30/section_definitions/935",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 975,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_CHARGE",
- "description": "This section specifies the charge of the MM atoms",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_CHARGE_ATOM",
- "description": "Defines the atomic kind of the charge.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_CHARGE_CHARGE",
- "description": "Defines the charge of the MM atom in electron charge unit.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 976,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE",
- "description": "This section specifies the charge of the MM atoms",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE_ATOM",
- "description": "Defines the atomic kind of the charge.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE_CHARGE",
- "description": "Defines the charge of the MM atom in electron charge unit.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 977,
+ "m_parent_index": 937,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES",
- "description": "Analysing the Markov Chain elments with the specified methods, reading form default or specified files",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CELL_FILE",
- "description": "file name for analysing the cell file",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260467,8 +260528,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CLASSICAL_DIPOLE_MOMENTS",
- "description": "calculates the classical dipole Moment. Following flag specifies if they should be\nwritten. Class. Dip. Mom. are also used to unfold the exact dipole moment.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260479,8 +260540,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DENSITY",
- "description": "Mass density in the simulation cell, or if specified in sub cubes",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260491,8 +260552,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DEVIATION",
- "description": "Calculates the deviation of the position from the last configuration",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260503,8 +260564,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DIPOLE_ANALYSIS",
- "description": "Enables analysis of dipole moments, espacially dielectric constant. An additional\ntype can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles\n(-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this\nconfigurations have all the same energy.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260515,8 +260576,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DIPOLE_FILE",
- "description": "file name for analysing the dipole file",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260527,8 +260588,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DIRECTORIES",
- "description": "Analysing multiple directories, created by standard parallel MC (e.g. using TMC\nfarming",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260539,8 +260600,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_END_ELEM",
- "description": "end analysis at element with number #",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260551,8 +260612,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_FORCE_ENV_FILE",
- "description": "input file name for force env, to get initial configuration with dimensions and\ncell",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260563,8 +260624,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_G_R",
- "description": "Radial Distribution Function for each pair of atomsusing the amount of specified\nbins within MAX(cell_lenght)/2",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260575,8 +260636,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_NR_TEMPERATURE",
- "description": "the number of different temperature for parallel tempering",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260587,8 +260648,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_POSITION_FILE",
- "description": "file name for analysing the position file",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260599,8 +260660,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_PREFIX_ANA_FILES",
- "description": "specifies a prefix for all analysis files.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260611,8 +260672,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_RESTART",
- "description": "Enables/disables the reading and writing of analysis restart files",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260623,51 +260684,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_START_ELEM",
- "description": "start analysis at element with number #",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_TEMPERATURE",
- "description": "one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3\n... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE",
- "sub_section": "/packages/28/section_definitions/976",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 978,
+ "m_parent_index": 938,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS",
- "description": "Analysing the Markov Chain elments with the specified methods",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS",
+ "description": "Controls the output of the force mixing (FORCE_EVAL&QMMM&FORCE_MIXING) labels",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_CLASSICAL_DIPOLE_MOMENTS",
- "description": "calculates the classical dipole Moment. Following flag specifies if they should be\nwritten. Class. Dip. Mom. are also used to unfold the exact dipole moment.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260678,8 +260717,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_DENSITY",
- "description": "Mass density in the simulation cell, or if specified in sub cubes",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260690,8 +260729,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_DEVIATION",
- "description": "Calculates the deviation of the position from the last configuration",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260702,8 +260741,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_DIPOLE_ANALYSIS",
- "description": "Enables analysis of dipole moments, espacially dielectric constant. An additional\ntype can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles\n(-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this\nconfigurations have all the same energy.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_FORMAT",
+ "description": "Specifies the format of the output file for the force mixing labels.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260714,8 +260753,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_G_R",
- "description": "Radial Distribution Function for each pair of atomsusing the amount of specified\nbins within MAX(cell_lenght)/2",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260726,20 +260765,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_PREFIX_ANA_FILES",
- "description": "specifies a prefix for all analysis files.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_RESTART",
- "description": "Enables/disables the reading and writing of analysis restart files",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCE_MIXING_LABELS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260752,25 +260779,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_CHARGE",
- "sub_section": "/packages/28/section_definitions/975",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS_EACH",
+ "sub_section": "/packages/30/section_definitions/937",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 979,
+ "m_parent_index": 939,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION_TMC",
- "description": "A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_ALL_CONF_FILE_NAME",
- "description": "file name for printing every single calculated configuration (e.g. for fitting).",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260781,8 +260808,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_DOT_TREE",
- "description": "file name for GrapgViz dot file",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260793,8 +260820,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_ENERGY_FILE_NAME",
- "description": "input file name for the exact potential energy calculation.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260805,8 +260832,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_ESIMATE_ACC_PROB",
- "description": "set the estimation of the acceptance probability using run time information of the\nenergy",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260817,8 +260844,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_GROUP_ANLYSIS_NR",
- "description": "amount of groups (cores) for analysing the configurations",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260829,8 +260856,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_GROUP_CC_SIZE",
- "description": "amount of of CPUs per group for configurational change",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260841,8 +260868,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_GROUP_ENERGY_NR",
- "description": "amount of groups for exact energy calculation",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260853,8 +260880,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_GROUP_ENERGY_SIZE",
- "description": "amount of CPUs per group for energy calculation",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260865,8 +260892,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_INFO_OUT_STEP_SIZE",
- "description": "the number the amount of calculated configurations between to output printings.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260877,8 +260904,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_MOVE_CENTER_OF_MASS",
- "description": "Moves the center of mass of defined molecules (in volume moves)",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260889,8 +260916,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NR_TEMPERATURE",
- "description": "the number of different temperature for parallel tempering",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260901,8 +260928,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NUM_MC_ELEM",
- "description": "the minimum Markov Chain elements, to be sampled",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260913,8 +260940,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_NUM_MV_ELEM_IN_CELL",
- "description": "the number of elements (atoms or molecules) moves in cell or sub box.if 0 all\nelements are moved once in a MC move",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260925,8 +260952,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRESSURE",
- "description": "enables NPT calculation with specified constant pressure [bar]",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260937,20 +260964,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_CELL",
- "description": "printing the cell vectors of the Markov Chain elements",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 940,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCES",
+ "description": "Controls the output of the forces",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_COORDS",
- "description": "printing coordinates of the Markov Chain elements",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260959,10 +260995,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_DIPOLE",
- "description": "enables the calculation and printing the exact cell dipoles (only for QS methods)",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260971,10 +261007,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_ENERGIES",
- "description": "printing the different calculated energies (approximated, scf and exact)",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260983,10 +261019,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_FORCES",
- "description": "printing forces of the Markov Chain elements",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_FORMAT",
+ "description": "Specifies the format of the output file for the forces.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -260995,10 +261031,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_ONLY_ACC",
- "description": "printing only accepted elements of the Markov Chain.",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261007,10 +261043,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_TEST_OUTPUT",
- "description": "printing different values for regtest comparison",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261019,22 +261055,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_RESTART_IN",
- "description": "if existing use the last restart file",
+ "name": "x_cp2k_input_MOTION_PRINT_FORCES_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCES_EACH",
+ "sub_section": "/packages/30/section_definitions/939",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 941,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_RESTART_OUT",
- "description": "Defines the frequency to write restart files. If no frequency is specified (lone\nkeyword) the restart file is written at the end (only). If the value is 0, no\nrestart file is written at all. The frequency specifies is related to the\ncalculated Markov chain elements",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261043,10 +261098,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_RESULT_LIST_IN_MEMORY",
- "description": "enables the storing of the whole Markov Chain",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261055,10 +261110,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_RND_DETERMINISTIC",
- "description": "the initialisation number for the random number generator",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261067,10 +261122,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_SPECULATIVE_CANCELING",
- "description": "enables or disables the speculative canceling. If we have further knowledge of\nacceptance probabilities using parent acceptance or the estimated energy.",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261079,10 +261134,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_SUB_BOX",
- "description": "specifies the size ot the sub box. Standard moves only within subbox of random\nposition, to compensate the potential difference of the approximate potential.",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261091,10 +261146,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TASK_TYPE",
- "description": "Select specialized types. Selectable:IDEAL_GAS (constant configuration energy\nE=0.0),",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261103,10 +261158,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_TEMPERATURE",
- "description": "one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3\n... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261115,10 +261170,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_USE_SCF_ENERGY_INFO",
- "description": "enables or disables the usage of SCF energy information for estimating the\nacceptance probability.",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261127,178 +261182,70 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_VOLUME_ISOTROPIC",
- "description": "volume move is equal in each direction",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_MOVE_TYPE",
- "sub_section": "/packages/28/section_definitions/972",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES",
- "sub_section": "/packages/28/section_definitions/974",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES",
- "sub_section": "/packages/28/section_definitions/977",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS",
- "sub_section": "/packages/28/section_definitions/978",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 980,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MOTION",
- "description": "This section defines a set of tool connected with the motion of the nuclei.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_BAND",
- "sub_section": "/packages/28/section_definitions/741",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT",
- "sub_section": "/packages/28/section_definitions/749",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT",
- "sub_section": "/packages/28/section_definitions/766",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_DRIVER",
- "sub_section": "/packages/28/section_definitions/767",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING",
- "sub_section": "/packages/28/section_definitions/770",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY",
- "sub_section": "/packages/28/section_definitions/793",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_GEO_OPT",
- "sub_section": "/packages/28/section_definitions/812",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MC",
- "sub_section": "/packages/28/section_definitions/821",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD",
- "sub_section": "/packages/28/section_definitions/905",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT",
- "sub_section": "/packages/28/section_definitions/928",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT",
- "sub_section": "/packages/28/section_definitions/963",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT",
- "sub_section": "/packages/28/section_definitions/971",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC",
- "sub_section": "/packages/28/section_definitions/979",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 981,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_MULTIPLE_FORCE_EVALS",
- "description": "Describes how to handle multiple force_evals.",
- "quantities": [
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MULTIPLE_FORCE_EVALS_FORCE_EVAL_ORDER",
- "description": "Specify the orders of the different force_eval. When using a MIXED force_eval this\ndoes not need to be specified in this list, because it that takes into account\nonly the real energy contributions",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261307,10 +261254,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MULTIPLE_FORCE_EVALS_MULTIPLE_SUBSYS",
- "description": "Specify if force_eval have different subsys. In case they share the same subsys,\nit needs to be specified only in the MIXED force_eval (if using MIXED) or in the\nforce_eval corresponding to first force_eval of the previous order (when not using\nMIXED).",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261321,17 +261268,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 982,
+ "m_parent_index": 942,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS",
- "description": "specicifies contraints for the exponents to be fitted. Only a single constraint can be applied to an exponent",
+ "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES",
+ "description": "Controls the output of the energies of the tworegular FORCE_EVALS in the MIXED methodprinted is step,time,Etot,E_F1,E_F2,CONS_QNT",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS_BOUNDARIES",
- "description": "Defines the boundaries to which the optimization is restricted. First value is the\nlower bound, second value is the upper bound.",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261342,8 +261289,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS_MAX_VAR_FRACTION",
- "description": "Defines the maximum fractionr by which the exponent is allowed to vary. e.g. 0.5\nallows the exp to vary by 0.5*exp in both directions.",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261354,29 +261301,63 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS_USE_EXP",
- "description": "Defines the exponent to be constraint. The two integers indicate the set number\nand i'th exponent. The value -1 can be used to mark all sets/expoenents in a set.",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_MIXED_ENERGIES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES_EACH",
+ "sub_section": "/packages/30/section_definitions/941",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 983,
+ "m_parent_index": 943,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS",
- "description": "This section can be used to create subsets of a basis which will be fitted at the same time. This is especially useful if connected bsis sets e.g. TZVP, DZVP, SZV\nshould be fitted.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS_REFERENCE_SET",
- "description": "Specifies the reference basis ID which is used as template to create the new set.\nThe original basis has ID 0. All follwing sets are counted in order as specified\nin the Input. The decriptors always assume the structure of the input basis set.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261387,8 +261368,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS_REMOVE_CONTRACTION",
- "description": "Can be used to remove a contraction from the reference basis set. The contraction\nis speciefied by set number, angular momentum and number of contraction. The\ndecriptors always assume the structure of the input basis set.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261399,29 +261380,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS_REMOVE_SET",
- "description": "Can be used to remove a set from the reference basis set.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 984,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND",
- "description": "specicifies the atomic kinds to be fitted and the basis sets associated with the kind.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_BASIS_SET",
- "description": "The name of the basis set for the kind. Has to be specified in\nBASIS_TEMPLATE_FILE.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261430,10 +261402,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_INITIAL_DEGREES_OF_FREEDOM",
- "description": "Specifies the initial degrees of freedom in the basis optimization.This can be\nused to make further specifications easier",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261442,10 +261414,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SECTION_PARAMETERS",
- "description": "The name of the kind described in this section.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261454,10 +261426,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_COEFF_STATE",
- "description": "Allows to switch the state of a given coefficient from current state\n(varibale/fixed)) to the opposite state. The three integers indicate the set\nnumber, the angular momentum i'th contraction and i'th coefficient",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261466,10 +261438,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_CONTRACTION_STATE",
- "description": "Allows to switch the state of a given contraction from current state\n(varibale/fixed)) to the opposite state. The three integers indicate the set\nnumber, the angular momentum and i'th contraction",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261478,10 +261450,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_EXP_STATE",
- "description": "Allows to switch the state of a given exponent from current state\n(varibale/fixed)) to the opposite state. The two integers indicate the set number\nand i'th exponent",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261490,49 +261462,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_SET_STATE",
- "description": "Allows to switch the states of in a set from current state (varibale/fixed)) to\nthe opposite state. The two integers indicate the affected part\n(0=ALL,1=EXPS,2=COEFF) and i'th set",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS",
- "sub_section": "/packages/28/section_definitions/982",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS",
- "sub_section": "/packages/28/section_definitions/983",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 985,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_OPTIMIZATION",
- "description": "sets the parameters for optimizition, output frequency and restarts",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_ACCURACY",
- "description": "Final accuracy requested in optimization (RHOEND)",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261541,10 +261486,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_MAX_FUN",
- "description": "Maximum number of function evaluations",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261553,31 +261498,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_STEP_SIZE",
- "description": "Initial step size for search algorithm (RHOBEG)",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 986,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_TRAINING_FILES",
- "description": "specicifies the location in which the files necessary for fitting procedure are located. Each Training set needs a reptition of this section.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_TRAINING_FILES_DIRECTORY",
- "description": "the directory in which the files are placed",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261586,10 +261522,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_TRAINING_FILES_INPUT_FILE_NAME",
- "description": "the filename of the input file used to run the original calcuation",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261600,17 +261536,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 987,
+ "m_parent_index": 944,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS",
- "description": "describes a basis optimization job, in which an ADMM like approach is used to find the best exponents and/or coefficients to match a given training set.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_COMBINATIONS",
- "description": "If multiple atomic kinds are fitted at the same time, this keyword allows to\nspecify which basis sets should be used together in optimization (underived set\nID=0). If skipped all combinations are used. The order is taken as the kinds and\nsets are specified in the input",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261621,8 +261557,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_OUTPUT_FILE",
- "description": "Name of the basis set file containing the optimized basis",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261633,8 +261569,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_TEMPLATE_FILE",
- "description": "Name of the basis set file, containing the structure of the new basis set",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261645,8 +261581,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_WORK_FILE",
- "description": "Name of the basis set file which is created to be read as initial guess",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261657,8 +261593,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_CONDITION_WEIGHT",
- "description": "This keyword allows to give different weight factors to the condition number of\ndifferent basis combinations (LOG(cond) is used). The first entry corresponds to\nthe original basis sets. Every further value is assigned to the combinations in\nthe order given for BASIS_COMBINATIONS.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261669,8 +261605,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_GROUP_PARTITION",
- "description": "Allows the specification of the group mpi group sizes in parallel runs. If less\nGroups than tasks are speciefied, consecutive calculations Will be assigned to\none group (derived basis sets and then training sets) If keyword is skipped, equal\ngroup sizes will be generated trying to fit all calculations.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261681,8 +261617,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_RESIDUUM_WEIGHT",
- "description": "This keyword allows to give different weight factors to the residuum of the\ndifferent basis combinations. The first entry corresponds to the original basis\nsets. Every further value is assigned to the combinations in the order given for\nBASIS_COMBINATIONS.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261693,8 +261629,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_USE_CONDITION_NUMBER",
- "description": "Determines whether condition number should be part of optimization or not",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261705,55 +261641,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_WRITE_FREQUENCY",
- "description": "Frequency at which the intermediate results should be written",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND",
- "sub_section": "/packages/28/section_definitions/984",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_OPTIMIZATION",
- "sub_section": "/packages/28/section_definitions/985",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS_TRAINING_FILES",
- "sub_section": "/packages/28/section_definitions/986",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 988,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES",
- "description": "A comparison of energies between fit and reference",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261762,10 +261675,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261774,10 +261687,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261786,10 +261699,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261798,10 +261711,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261812,16 +261725,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 989,
+ "m_parent_index": 945,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES",
- "description": "A comparison of forces between fit and reference",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY",
+ "description": "Dumps unique restart files during the run keeping all of them.Most useful if recovery is needed at a later point.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -261833,7 +261746,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_COMMON_ITERATION_LEVELS",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_COMMON_ITERATION_LEVELS",
"description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
@@ -261845,7 +261758,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_FILENAME",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_FILENAME",
"description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
@@ -261857,7 +261770,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -261869,7 +261782,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
@@ -261877,21 +261790,31 @@
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 990,
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY_EACH",
+ "sub_section": "/packages/30/section_definitions/944",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 946,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING",
- "description": "Specify the force matching input.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART",
+ "description": "Controls the dumping of the restart file during runs. By default keeps a short history of three restarts. See also RESTART_HISTORY",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_ENERGY_WEIGHT",
- "description": "Relative weight of the energy RMSD vs the force RMSD",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261902,8 +261825,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_COUNT",
- "description": "Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride\nto have them as fas apart as possible (all=-1).",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_BACKUP_COPIES",
+ "description": "Specifies the maximum number of backup copies.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261914,8 +261837,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_START",
- "description": "starting frame to be used from the reference trajectory",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261926,8 +261849,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_STOP",
- "description": "final frame to be used from the reference trajectory (all=-1)",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261938,8 +261861,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_STRIDE",
- "description": "stride when using the reference trajectory",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261950,8 +261873,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_GROUP_SIZE",
- "description": "Gives the preferred size of a working group, groups will always be equal or larger\nthan this size.Usually this should take the number of cores per socket into\naccount for good performance.",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261962,8 +261885,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_OPTIMIZE_FILE_NAME",
- "description": "the filename of the input file which contains the parameters to be optimized",
+ "name": "x_cp2k_input_MOTION_PRINT_RESTART_SPLIT_RESTART_FILE",
+ "description": "If specified selected input sections, which are growing with the number of atoms\nin the system, are written to another restart file in binary format instead of the\ndefault restart file in human readable ASCII format. This split of the restart\nfile may provide significant memory savings and an accelerated I/O for systems\nwith a very large number of atoms",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_EACH",
+ "sub_section": "/packages/30/section_definitions/943",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 947,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261972,10 +261926,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_REF_CELL_FILE_NAME",
- "description": "the filename of the reference cell",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261984,10 +261938,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_REF_FORCE_FILE_NAME",
- "description": "the filename of the reference forces, should also contain the energy",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -261996,10 +261950,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_REF_TRAJ_FILE_NAME",
- "description": "the filename of the reference coordinates.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262008,10 +261962,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_SHIFT_AVERAGE",
- "description": "Shift averages of the energies before computing energy RMSD.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262020,10 +261974,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_SHIFT_MM",
- "description": "Shift of the fit energies applied before computing energy RMSD.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262032,49 +261986,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_SHIFT_QM",
- "description": "Shift of the reference energies applied before computing energy RMSD.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES",
- "sub_section": "/packages/28/section_definitions/988",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES",
- "sub_section": "/packages/28/section_definitions/989",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 991,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_HISTORY",
- "description": "writes a history of the function value and parameters",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262083,10 +262034,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262095,10 +262046,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262107,10 +262058,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262119,10 +262070,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262133,16 +262096,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 992,
+ "m_parent_index": 948,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_RESTART",
- "description": "writes an input file that can be used to restart",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES",
+ "description": "controls the output of the forces on shells when shell-model is used",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -262154,8 +262117,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_BACKUP_COPIES",
- "description": "Specifies the maximum index of backup copies.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262166,8 +262129,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262178,8 +262141,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_FORMAT",
+ "description": "Specifies the format of the output file for the forces on shells.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262190,7 +262153,7 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_LOG_PRINT_KEY",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_LOG_PRINT_KEY",
"description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
@@ -262202,74 +262165,51 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 993,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_VARIABLE",
- "description": "Defines initial values for variables and their labels",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_VARIABLE_FIXED",
- "description": "Is this variable fixed or should it be optimized.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_VARIABLE_LABEL",
- "description": "The label used in the input file, i.e. ${LABEL} will be replaced by the VALUE\nspecified.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_FORCES_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_VARIABLE_VALUE",
- "description": "Initial value of the variable",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES_EACH",
+ "sub_section": "/packages/30/section_definitions/947",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 994,
+ "m_parent_index": 949,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT",
- "description": "describes an input optimization job, in which parameters in input files get optimized.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_ACCURACY",
- "description": "Final accuracy requested in optimization (RHOEND)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262280,8 +262220,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_ITER_START_VAL",
- "description": "Used for restarting, starting value of the iteration",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262292,8 +262232,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_MAX_FUN",
- "description": "Maximum number of function evaluations",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262304,8 +262244,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_METHOD",
- "description": "What kind of input optimization to perform.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262316,8 +262256,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_RANDOMIZE_VARIABLES",
- "description": "Percentage randomization of the free variables applied initially",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262328,63 +262268,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_STEP_SIZE",
- "description": "Initial step size for search algorithm (RHOBEG)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING",
- "sub_section": "/packages/28/section_definitions/990",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_HISTORY",
- "sub_section": "/packages/28/section_definitions/991",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_RESTART",
- "sub_section": "/packages/28/section_definitions/992",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_MD",
+ "description": "Iteration level for the MD steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT_VARIABLE",
- "sub_section": "/packages/28/section_definitions/993",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 995,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_HISTORY",
- "description": "Section controling the history of visited minima and how minima are recognized at a later point.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_HISTORY_ENERGY_PRECISION",
- "description": "If the difference of two energies is below this threshold they are considert\nequal.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262393,31 +262302,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_HISTORY_FINGERPRINT_PRECISION",
- "description": "If the euclidean distance of two fingerprints is below this threshold, they are\nconsidert equal.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 996,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY",
- "description": "Printkey to controll the writting of the minima trajectory. This trajectory contains all encountered local minima.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262426,10 +262326,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262438,10 +262338,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262450,10 +262350,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262462,10 +262362,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262474,10 +262374,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262488,17 +262388,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 997,
+ "m_parent_index": 950,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING",
- "description": "Section controls Minima Crawling run.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY",
+ "description": "Controls the output of the trajectory of shells when the shell-model is used",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_ESCAPE_HISTORY_LENGTH",
- "description": "Number of escapes averaged for scoring of minima.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262509,8 +262409,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_INIT_WIDTH",
- "description": "Initial width of temperature distribution.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_CHARGE_BETA",
+ "description": "Write the MM charges to the BETA field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262521,8 +262421,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_UPDATE_HEIGHT",
- "description": "Height of gaussian used to update temperature distribution.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_CHARGE_EXTENDED",
+ "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262533,8 +262433,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_UPDATE_WIDTH",
- "description": "Width of gaussian used to update temperature distribution.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_CHARGE_OCCUP",
+ "description": "Write the MM charges to the OCCUP field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262545,8 +262445,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPERATURE_INIT",
- "description": "Initial temperature in Kelvin",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262557,8 +262457,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPSTEP_BASE",
- "description": "Base used to calculate temperature steps base**n",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262569,8 +262469,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPSTEP_MAX",
- "description": "Maximum number of temperature steps.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_FORMAT",
+ "description": "Specifies the format of the output file for the trajectory of shells.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262581,8 +262481,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_WORKER_PER_MINIMA",
- "description": "Maximum number of active workers per Minima.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_TRAJECTORY_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262595,25 +262519,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY",
- "sub_section": "/packages/28/section_definitions/996",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY_EACH",
+ "sub_section": "/packages/30/section_definitions/949",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 998,
+ "m_parent_index": 951,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING",
- "description": "Section controlling the Minima Hopping method.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_ALPHA_1",
- "description": "Factor used to decrease acceptance energy, when minima was accepted, should be\nsmaller than 1.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262624,8 +262548,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_ALPHA_2",
- "description": "Factor used to increase acceptance energy, when minima was rejected, should be\nlarger than 1.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262636,8 +262560,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_BETA_1",
- "description": "Factor used to increase temperature when escape failed, should be larger than 1.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262648,8 +262572,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_BETA_2",
- "description": "Factor used to increase temperature when escape found known minima, should be\nlarger than 1.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262660,8 +262584,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_BETA_3",
- "description": "Factor used to decrease temperature when escape succeeded, should be smaller than\n1.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262672,8 +262596,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_E_ACCEPT_INIT",
- "description": "Initial value of acceptance energy",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262684,8 +262608,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_SHARE_HISTORY",
- "description": "If set all worker will use a single share history of visited minima.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262696,29 +262620,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_TEMPERATURE_INIT",
- "description": "Initially temperature in Kelvin",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 999,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY",
- "description": "Printkey to controll the writting of the progress trajectory. This trajectory contains the minima, which are lower in energy than the by then lowerest.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262727,10 +262642,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262739,10 +262654,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262751,10 +262666,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262763,10 +262678,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262775,10 +262690,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_UNIT",
- "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262789,17 +262716,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1000,
+ "m_parent_index": 952,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT",
- "description": "Section to control global geometry optimizations.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES",
+ "description": "Controls the output of the velocities of shells when the shell model is used",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_BUMP_STEPS_DOWNWARDS",
- "description": "Number of MD steps with potential energy decreases required for a bump.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262810,8 +262737,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_BUMP_STEPS_UPWARDS",
- "description": "Number of MD steps with potential energy increases required for a bump.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262822,8 +262749,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_E_TARGET",
- "description": "Target Energy, the optimization will quit once a lower potential energy is\nreached.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262834,8 +262761,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_FRAGMENTATION_THRESHOLD",
- "description": "Threshold for atom distance used for detecting fragmentation of clusters.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_FORMAT",
+ "description": "Specifies the format of the output file for the velocities of shells.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262846,8 +262773,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MD_BUMPS_MAX",
- "description": "Number of bumps in potential energy after which MD runs ends.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262858,87 +262785,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_GLOBAL_OPT_METHOD",
- "description": "Methods to use for optimization.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_HISTORY",
- "sub_section": "/packages/28/section_definitions/995",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING",
- "sub_section": "/packages/28/section_definitions/997",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING",
- "sub_section": "/packages/28/section_definitions/998",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY",
- "sub_section": "/packages/28/section_definitions/999",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1001,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_SWARM",
- "description": "Section to control swarm runs. The swarm framework provides a common ground for master/worker algorithms.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_BEHAVIOR",
- "description": "Which behaviour should control the swarm.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_MAX_ITER",
- "description": "The maximum number iterations the master should perform",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_NUMBER_OF_WORKERS",
- "description": "Number of workers used for swarm.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262947,10 +262795,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_SWARM_REPLAY_COMMUNICATION_LOG",
- "description": "Filename of communication log of previous run. Use this to restart a swarm.",
+ "name": "x_cp2k_input_MOTION_PRINT_SHELL_VELOCITIES_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262963,25 +262811,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT",
- "sub_section": "/packages/28/section_definitions/1000",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES_EACH",
+ "sub_section": "/packages/30/section_definitions/951",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1002,
+ "m_parent_index": 953,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_CP_DBCSR",
- "description": "Benchmark and test the cp_dbcsr routines",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRESS_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_ALPHA",
- "description": "Multiplication factor",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -262992,8 +262840,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_ALWAYS_CHECKSUM",
- "description": "perform a checksum after each multiplication",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263004,8 +262852,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_ASPARSITY",
- "description": "Sparsity of A matrix",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263016,8 +262864,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_ATYPE",
- "description": "Matrix A type",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263028,8 +262876,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_BETA",
- "description": "Product premultiplication factor",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263040,8 +262888,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_BS_K",
- "description": "Block sizes of inner dimension",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263052,8 +262900,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_BS_M",
- "description": "Row block sizes of C",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263064,8 +262912,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_BS_N",
- "description": "Column block sizes of C",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263076,8 +262924,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_BSPARSITY",
- "description": "Sparsity of B matrix",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263088,8 +262936,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_BTYPE",
- "description": "Matrix B type",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263100,8 +262948,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_CSPARSITY",
- "description": "Sparsity of C matrix",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263112,8 +262960,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_CTYPE",
- "description": "Matrix C type",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263124,8 +262972,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_DATA_TYPE",
- "description": "Data type of the matrices",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263136,8 +262984,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_FILTER_EPS",
- "description": "Threshold for on-the-fly and final filtering.",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263148,44 +262996,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_KEEPSPARSE",
- "description": "Keep product sparse",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_K",
- "description": "Inner dimension M",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_M",
- "description": "Dimension 1 of C",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 954,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRESS",
+ "description": "Controls the output of the stress tensor",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_N_LOOP",
- "description": "Number of operations being timed (useful for small matrices).",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263194,10 +263027,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_NPROC",
- "description": "Number of processors to test",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263206,10 +263039,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_N",
- "description": "Dimension 2 of C",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263218,10 +263051,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_TEST_TYPE",
- "description": "Which part of DBCSR is tested",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263230,43 +263063,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_TRANSA",
- "description": "Transpose matrix A",
+ "name": "x_cp2k_input_MOTION_PRINT_STRESS_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_DBCSR_TRANSB",
- "description": "Transpose matrix B",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRESS_EACH",
+ "sub_section": "/packages/30/section_definitions/953",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1003,
+ "m_parent_index": 955,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_CP_FM_GEMM",
- "description": "Benchmark and test the cp_fm_gemm routines by multiplying C=A*B",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_FORCE_BLOCKSIZE",
- "description": "Forces the blocksize, even if this implies that a few processes might have no data",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263277,8 +263108,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_GRID_2D",
- "description": "Explicitly set the blacs 2D processor layout. If the product differs from the\nnumber of MPI ranks, it is ignored and a default nearly square layout is used.",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263289,8 +263120,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_K",
- "description": "Dimension 1 of C",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263301,8 +263132,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_M",
- "description": "Inner dimension M",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263313,8 +263144,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_N_LOOP",
- "description": "Number of cp_fm_gemm operations being timed (useful for small matrices).",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263325,8 +263156,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_NCOL_BLOCK",
- "description": "block_size for cols",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263337,8 +263168,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_NROW_BLOCK",
- "description": "block_size for rows",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263349,8 +263180,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_N",
- "description": "Dimension 2 of C",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263361,8 +263192,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_ROW_MAJOR",
- "description": "Use a row major blacs grid",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263373,8 +263204,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_TRANSA",
- "description": "Transpose matrix A",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263385,29 +263216,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CP_FM_GEMM_TRANSB",
- "description": "Transpose matrix B",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1004,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_EIGENSOLVER",
- "description": "Benchmark and test the eigensolver routines.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_EIGENSOLVER_DIAG_METHOD",
- "description": "Diagonalization strategy",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263416,10 +263226,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_EIGENSOLVER_EIGENVALUES",
- "description": "number of eigenvalues to be computed (all=<0)",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263428,10 +263238,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_EIGENSOLVER_INIT_METHOD",
- "description": "Initialization approach",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263440,10 +263250,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_EIGENSOLVER_N_LOOP",
- "description": "Number of operations being timed (useful for small matrices).",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263452,10 +263262,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_EIGENSOLVER_N",
- "description": "Dimension of the square matrix",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263466,16 +263276,16 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1005,
+ "m_parent_index": 956,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_GRID_INFORMATION",
- "description": "Controls the printing of information regarding the PW and RS grid structures (ONLY for TEST run).",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA",
+ "description": "Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_GRID_INFORMATION_ADD_LAST",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_ADD_LAST",
"description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
@@ -263487,8 +263297,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_GRID_INFORMATION_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_ANGLE",
+ "description": "Print the angle formed by the atoms specified by their indices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263499,8 +263309,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_GRID_INFORMATION_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263511,8 +263321,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_GRID_INFORMATION_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_DIHEDRAL_ANGLE",
+ "description": "Print the dihedral angle between the planes defined by the atoms (a,b,c) and the\natoms (b,c,d) specified by their indices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263523,29 +263333,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_GRID_INFORMATION_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_DISTANCE",
+ "description": "Print the distance between the atoms a and b specified by their indices",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1006,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_PROGRAM_RUN_INFO",
- "description": "controls the printing of tests output",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_ADD_LAST",
- "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263554,10 +263355,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
- "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263566,10 +263367,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_FILENAME",
- "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_POSITION_SCALED",
+ "description": "Print the position vectors in scaled coordinates of the atoms specified by a list\nof their indices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263578,10 +263379,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
- "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_POSITION",
+ "description": "Print the position vectors in Cartesian coordinates of the atoms specified by a\nlist of their indices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263590,31 +263391,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_SECTION_PARAMETERS",
"description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA_EACH",
+ "sub_section": "/packages/30/section_definitions/955",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1007,
+ "m_parent_index": 957,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_PW_TRANSFER",
- "description": "Benchmark and test the pw_transfer routines.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_DEBUG",
- "description": "Do the FFT in debug mode in all cases",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263625,8 +263448,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_GRID",
- "description": "Specify the number of grid points (not all grid points are allowed)",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263637,8 +263460,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_N_LOOP",
- "description": "Number of pw_transfers (backward&forward) being timed",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263649,8 +263472,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID_BLOCKED",
- "description": "Expert use only, leave the default...Can be used to set the distribution in\ng-space for the pw grids and their FFT.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263661,8 +263484,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID_LAYOUT_ALL",
- "description": "loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263673,8 +263496,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID_LAYOUT",
- "description": "Expert use only, leave the default...Can be used to set the distribution for ray-\ndistributed FFT.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263685,8 +263508,104 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID",
- "description": "What kind of PW_GRID should be employed",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_MD",
+ "description": "Iteration level for the MD steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263697,17 +263616,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1008,
+ "m_parent_index": 958,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER_RS_GRID",
- "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY",
+ "description": "Controls the output of the trajectory",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_DISTRIBUTION_LAYOUT",
- "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263718,8 +263637,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_CHARGE_BETA",
+ "description": "Write the MM charges to the BETA field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263730,8 +263649,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_HALO_REDUCTION_FACTOR",
- "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_CHARGE_EXTENDED",
+ "description": "Write the MM charges to the very last field of the PDB file (starting from column\n81)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263742,8 +263661,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_LOCK_DISTRIBUTION",
- "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_CHARGE_OCCUP",
+ "description": "Write the MM charges to the OCCUP field of the PDB file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263754,8 +263673,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_MAX_DISTRIBUTED_LEVEL",
- "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263766,29 +263685,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_MEMORY_FACTOR",
- "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1009,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER",
- "description": "Describes how to benchmark the rs_pw_transfer routines.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_GRID",
- "description": "Specify the number of grid points (not all grid points are allowed)",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_FORMAT",
+ "description": "Specifies the format of the output file for the trajectory.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263797,10 +263707,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_HALO_SIZE",
- "description": "number of grid points of the halo",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263809,10 +263719,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_N_LOOP",
- "description": "Number of rs_pw_transfers being timed",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263821,10 +263731,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS2PW",
- "description": "should the direction be rs2pw (pw2rs otherwise)",
+ "name": "x_cp2k_input_MOTION_PRINT_TRAJECTORY_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263837,25 +263747,25 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER_RS_GRID",
- "sub_section": "/packages/28/section_definitions/1008",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY_EACH",
+ "sub_section": "/packages/30/section_definitions/957",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1010,
+ "m_parent_index": 959,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_TEST",
- "description": "Tests to perform on the supported libraries.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_CLEBSCH_GORDON",
- "description": "Tests the Clebsch-Gordon Coefficients. Tests are repeated the given number of\ntimes.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263866,8 +263776,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_COPY",
- "description": "Tests the performance to copy two vectors.The results of these tests allow to\ndetermine the size of the cache of the CPU. This can be used to optimize the\nperformance of theFFTSG library. Tests are repeated the given number of times.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263878,8 +263788,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_DGEMM",
- "description": "Tests the performance of different kinds of matrix matrix multiply kernels for the\nBLAS INTRINSIC DGEMM. Matrices up to 2**N+1 will be tested.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263890,8 +263800,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_ERI",
- "description": "Tests the performance and correctness of ERI libraries",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263902,8 +263812,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_FFT",
- "description": "Tests the performance of all available FFT libraries for 3D FFTs Tests are\nrepeated the given number of times.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263914,8 +263824,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_MATMUL",
- "description": "Tests the performance of different kinds of matrix matrix multiply kernels for the\nF95 INTRINSIC matmul. Matrices up to 2**N+1 will be tested.",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263926,8 +263836,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_MEMORY",
- "description": "Set the maximum amount of memory allocated for a given test (in bytes)",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263938,8 +263848,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_MPI",
- "description": "Tests mpi, quickly adapted benchmark code,will ONLY work on an even number of\nCPUs. comm is the relevant, initialized communicator. This test will produce\nmessages of the size 8*10**requested_size, where requested_size is the value given\nto this keyword",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -263950,87 +263860,101 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_TEST_RANDOM_NUMBER_GENERATOR",
- "description": "Tests the parallel random number generator (RNG)",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_CP_DBCSR",
- "sub_section": "/packages/28/section_definitions/1002",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_CP_FM_GEMM",
- "sub_section": "/packages/28/section_definitions/1003",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_EIGENSOLVER",
- "sub_section": "/packages/28/section_definitions/1004",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_GRID_INFORMATION",
- "sub_section": "/packages/28/section_definitions/1005",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_PROGRAM_RUN_INFO",
- "sub_section": "/packages/28/section_definitions/1006",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_PW_TRANSFER",
- "sub_section": "/packages/28/section_definitions/1007",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER",
- "sub_section": "/packages/28/section_definitions/1009",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1011,
+ "m_parent_index": 960,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS",
- "description": "All parameters needed for the tracking of modes dominated by the motion of selected atoms",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR",
+ "description": "Dumps the translation vector applied along an MD (if any). Useful for postprocessing of QMMM trajectories in which the QM fragment is continuously centered in the QM box",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS_INVOLVED_ATOMS",
- "description": "Specifies the list of atoms on which the tracked eigenvector should have the\nhighest value similar to looking for the vibration of a set of atoms",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264041,29 +263965,75 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS_RANGE",
- "description": "Specifies the range of wavenumbers in which the modes related to the ATOMS have to\nbe tracked. If not specified frequencies >400cm-1 will be used to avoid tracking\nof translational or rotational modes",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR_EACH",
+ "sub_section": "/packages/30/section_definitions/959",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1012,
+ "m_parent_index": 961,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE",
- "description": "All parameters needed for to run a mode selective vibrational analysis",
+ "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES_EACH",
+ "description": "This section specifies how often this proprety is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these\nkeywords is matched with the iteration level during the calculation. How to handle the\nlast iteration is treated separately in ADD_LAST (this mean that each iteration level\n(MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an\niteration level is specified that is not present in the flow of the calculation it is\njust ignored.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_ATOMS",
- "description": "Specifies the list of atoms which should be displaced for the Initial guess",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_BAND",
+ "description": "Iteration level for the Band Calculation Steps",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264074,8 +264044,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_EPS_MAX_VAL",
- "description": "Convergence criterium for the davidson algorithm. Specifies the maximal value in\nthe residuum vectors",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_BSSE",
+ "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264086,8 +264056,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_EPS_NORM",
- "description": "Convergence criterium for the davidson algorithm. Specifies the maximal value of\nthe norm of the residuum vectors",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_CELL_OPT",
+ "description": "Iteration level for the Cell optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264098,8 +264068,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_FREQUENCY",
- "description": "value close to the expected value of the frequency for to look for. If the block\nDavidson algorithm is applied, the nrep closest frequencies are tracked.",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_EP_LIN_SOLVER",
+ "description": "Iteration level for the Energy Perturbation (EP) linear solver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264110,8 +264080,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INITIAL_GUESS",
- "description": "The type of initial guess for the normal modes",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_GEO_OPT",
+ "description": "Iteration level for the Geometry optimization steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264122,8 +264092,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_RANGE",
- "description": "Track modes in a given range of frequencies. No warranty that the set of\nfrequencies is complete.",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_JUST_ENERGY",
+ "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264134,39 +264104,125 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_RESTART_FILE_NAME",
- "description": "Specifies the name of the file used to create the restarted vectors",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_MD",
+ "description": "Iteration level for the MD steps.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS",
- "sub_section": "/packages/28/section_definitions/1011",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_METADYNAMICS",
+ "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_POWELL_OPT",
+ "description": "Iteration level for POWELL based optimization steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_QS_SCF",
+ "description": "Iteration level for the SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_REPLICA_EVAL",
+ "description": "Iteration level for the evaluation of the Replica Environment",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_ROT_OPT",
+ "description": "Iteration level for the Rotational optimization steps in the Dimer Calculation.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_SHELL_OPT",
+ "description": "Iteration level for the Shell-Core distances optimization steps",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_SPLINE_FIND_COEFFS",
+ "description": "Iteration level for the solution of the coefficients of the splines",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_EACH_XAS_SCF",
+ "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1013,
+ "m_parent_index": 962,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS",
- "description": "Section to setup parameters to perform a Normal Modes analysis.",
+ "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES",
+ "description": "Controls the output of the velocities",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_DX",
- "description": "Specify the increment to be used to construct the HESSIAN with finite difference\nmethod",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264177,8 +264233,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_FULLY_PERIODIC",
- "description": "Avoids to clean rotations from the Hessian matrix.",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264189,8 +264245,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_INTENSITIES",
- "description": "Calculation of the IR-Intensities. Calculation of dipols has to be specified\nexplicitly",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264201,8 +264257,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_NPROC_REP",
- "description": "Specify the number of processors to be used per replica environment (for parallel\nruns). In case of mode selective calculations more than one replica will start a\nblock Davidson algorithm to track more than only one frequency",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_FORMAT",
+ "description": "Specifies the format of the output file for the velocities.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264213,8 +264269,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_PROC_DIST_TYPE",
- "description": "Specify the topology of the mapping of processors into replicas.",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264227,166 +264307,170 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE",
- "sub_section": "/packages/28/section_definitions/1012",
+ "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES_EACH",
+ "sub_section": "/packages/30/section_definitions/961",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1014,
+ "m_parent_index": 963,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input",
- "description": "This section contains the explicitly stated keywords, default keywords, and section parameters in the CP2K input file. Only some of the sections that control printing\n(PRINT, EACH) are supported, because including all of them would double the size of\nthis metadata without adding much useful information. The hidden input keywords\nstarting with a double underscore are not included.",
+ "name": "x_cp2k_section_input_MOTION_PRINT",
+ "description": "Controls the printing properties during an MD run",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM",
- "sub_section": "/packages/28/section_definitions/77",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CELL",
+ "sub_section": "/packages/30/section_definitions/930",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_DEBUG",
- "sub_section": "/packages/28/section_definitions/79",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_FORCES",
+ "sub_section": "/packages/30/section_definitions/932",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_EXT_RESTART",
- "sub_section": "/packages/28/section_definitions/80",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_TRAJECTORY",
+ "sub_section": "/packages/30/section_definitions/934",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FARMING",
- "sub_section": "/packages/28/section_definitions/84",
+ "name": "x_cp2k_section_input_MOTION_PRINT_CORE_VELOCITIES",
+ "sub_section": "/packages/30/section_definitions/936",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL",
- "sub_section": "/packages/28/section_definitions/715",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCE_MIXING_LABELS",
+ "sub_section": "/packages/30/section_definitions/938",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_GLOBAL",
- "sub_section": "/packages/28/section_definitions/723",
+ "name": "x_cp2k_section_input_MOTION_PRINT_FORCES",
+ "sub_section": "/packages/30/section_definitions/940",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION",
- "sub_section": "/packages/28/section_definitions/980",
+ "name": "x_cp2k_section_input_MOTION_PRINT_MIXED_ENERGIES",
+ "sub_section": "/packages/30/section_definitions/942",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MULTIPLE_FORCE_EVALS",
- "sub_section": "/packages/28/section_definitions/981",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART_HISTORY",
+ "sub_section": "/packages/30/section_definitions/945",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_BASIS",
- "sub_section": "/packages/28/section_definitions/987",
+ "name": "x_cp2k_section_input_MOTION_PRINT_RESTART",
+ "sub_section": "/packages/30/section_definitions/946",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_OPTIMIZE_INPUT",
- "sub_section": "/packages/28/section_definitions/994",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_FORCES",
+ "sub_section": "/packages/30/section_definitions/948",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM",
- "sub_section": "/packages/28/section_definitions/1001",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_TRAJECTORY",
+ "sub_section": "/packages/30/section_definitions/950",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_TEST",
- "sub_section": "/packages/28/section_definitions/1010",
+ "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES",
+ "sub_section": "/packages/30/section_definitions/952",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 12,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS",
- "sub_section": "/packages/28/section_definitions/1013",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRESS",
+ "sub_section": "/packages/30/section_definitions/954",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1015,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input",
- "sub_section": "/packages/28/section_definitions/1014",
+ "name": "x_cp2k_section_input_MOTION_PRINT_STRUCTURE_DATA",
+ "sub_section": "/packages/30/section_definitions/956",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRAJECTORY",
+ "sub_section": "/packages/30/section_definitions/958",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_TRANSLATION_VECTOR",
+ "sub_section": "/packages/30/section_definitions/960",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_PRINT_VELOCITIES",
+ "sub_section": "/packages/30/section_definitions/962",
"repeats": true
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 29,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.cp2k.metainfo.cp2k_general",
- "section_definitions": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 964,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_restart_information",
- "description": "Contains restart information for this calculation.",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS_RESTART",
+ "description": "Controls the printing of Hessian Restart file",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_restart_file_name",
- "description": "Name of the restart file.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264397,29 +264481,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_restarted_quantity_name",
- "description": "Name of a restarted quantity.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_dbcsr",
- "description": "The DBCSR (Distributed Block Compressed Sparse Row) information.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_multiplication_driver",
- "description": "DBCSR Multiplication driver",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264428,46 +264503,55 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_multrec_recursion_limit",
- "description": "DBCSR Multrec recursion limit",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_multiplication_stack_size",
- "description": "DBCSR Multiplication stack size.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 965,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS",
+ "description": "Provides parameters to tune the BFGS optimization",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_multiplication_size_stacks",
- "description": "DBCSR Multiplication size of stacks.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_FILE_NAME",
+ "description": "Specifies the name of the file used to read the initial Hessian.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_use_subcommunicators",
- "description": "Boolean indicating if subcommunicators are used.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_RESTART_HESSIAN",
+ "description": "Controls the reading of the initial Hessian from file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264476,10 +264560,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_use_mpi_combined_types",
- "description": "Boolean indicating if MPI combined types are used.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_TRUST_RADIUS",
+ "description": "Trust radius used in BFGS. Previously set to 0.1. Large values can lead to\ninstabilities",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264488,10 +264572,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_use_mpi_memory_allocation",
- "description": "Boolean indicating if MPI memory allocation is used.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_USE_MODEL_HESSIAN",
+ "description": "Uses a model Hessian as initial guess instead of a unit matrix. Should lead in\ngeneral to improved convergence might be switched off for exotic cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264500,43 +264584,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_use_communication_thread",
- "description": "Boolean indicating if communication thread is used.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_BFGS_USE_RAT_FUN_OPT",
+ "description": "Includes a rational function optimization to determine the step. Previously\ndefault but did not improve convergence in many cases",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_dbcsr_communication_thread_load",
- "description": "Load of the communication thread.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS_RESTART",
+ "sub_section": "/packages/30/section_definitions/964",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 966,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_global_settings",
- "description": "Global settings for this calculation.",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT",
+ "description": "Provides parameters to tune the line search for the two point based line search.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_filename",
- "description": "The name of the basis set file.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT_LINMIN_GRAD_ONLY",
+ "description": "Use only the gradient, not the energy for line minimizations (e.g. in conjugate\ngradients).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264547,20 +264629,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_coordinate_filename",
- "description": "The name of the coordinate file.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT_MAX_ALLOWED_STEP",
+ "description": "Max allowed value for the line search step.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 967,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD",
+ "description": "Provides parameters to tune the line search for the gold search.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_geminal_filename",
- "description": "The name of the geminal file.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_BRACK_LIMIT",
+ "description": "Limit in 1D bracketing during line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264569,10 +264660,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_mm_potential_filename",
- "description": "The name of the MM potential file.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_MAX_ITER",
+ "description": "Maximum number of iterations in brent algorithm (used for the line search in\nConjugated Gradients Optimization)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264581,10 +264672,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_potential_filename",
- "description": "The name of the potential file.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_BRENT_TOL",
+ "description": "Tolerance requested during Brent line search in Conjugate Gradients Optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264593,77 +264684,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_method_name",
- "description": "The method name for this run.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD_INITIAL_STEP",
+ "description": "Initial step size used, e.g. for bracketing or minimizers. Might need to be\nreduced for systems with close contacts",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 968,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH",
+ "description": "Provides parameters to tune the line search during the conjugate gradient optimization",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_preferred_fft_library",
- "description": "The name of the preferred FFT library.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_TYPE",
+ "description": "1D line search algorithm to be used with the CG optimizer, in increasing order of\nrobustness and cost.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_preferred_diagonalization_library",
- "description": "The name of the preferred diagonalization library.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_2PNT",
+ "sub_section": "/packages/30/section_definitions/966",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_run_type",
- "description": "The run type for this calculation.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH_GOLD",
+ "sub_section": "/packages/30/section_definitions/967",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_geometry_optimization_energy_reevaluation",
- "description": "Information for the energy re-evaluation at the end of an optimization procedure."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 969,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_geometry_optimization_step",
- "description": "Contains information about the geometry optimization process for every optimization step.",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG",
+ "description": "Provides parameters to tune the conjugate gradient optimization",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_energy_change",
- "description": "Energy change for this optimization step.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_FLETCHER_REEVES",
+ "description": "Uses FLETCHER-REEVES instead of POLAK-RIBIERE when using Conjugate Gradients",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -264671,8 +264758,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_energy_decrease",
- "description": "Whether there has been energy decrease. YES or NO.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_MAX_STEEP_STEPS",
+ "description": "Maximum number of steepest descent steps before starting the conjugate gradients\noptimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264683,32 +264770,51 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_energy",
- "description": "Energy for this optimization step.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_CG_RESTART_LIMIT",
+ "description": "Cosine of the angle between two consecutive searching directions. If the angle\nduring a CG optimization is less than the one corresponding to to the\nRESTART_LIMIT the CG is reset and one step of steepest descent is performed.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG_LINE_SEARCH",
+ "sub_section": "/packages/30/section_definitions/968",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 970,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_LBFGS",
+ "description": "Provides parameters to tune the limited memory BFGS (LBFGS) optimization",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_gradient_convergence_limit",
- "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_MAX_F_PER_ITER",
+ "description": "Maximum number of force evaluations per iteration(used for the line search)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_max_gradient_convergence",
- "description": "Whether there is convergence in max gradient. YES or NO.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_MAX_H_RANK",
+ "description": "Maximum rank (and consequently size) of the approximate Hessian matrix used by the\nLBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour\nat the cost of a larger memory consumption.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264717,34 +264823,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_max_gradient",
- "description": "Max gradient for this optimization step.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_WANTED_PROJ_GRADIENT",
+ "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_max_step_size",
- "description": "Maximum step size for this optimization step.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_LBFGS_WANTED_REL_F_ERROR",
+ "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 971,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT",
+ "description": "This section sets the environment for the optimization of the shell-core distances that might turn to be necessary along a MD run using a shell-model potential. The\noptimization procedure is activated when at least one of the shell-core pairs becomes\ntoo elongated, i.e. when the assumption of point dipole is not longer valid.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_method",
- "description": "Optimization method for this step",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_MAX_DR",
+ "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264753,10 +264868,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_rms_gradient_convergence",
- "description": "Whether there is convergence in rms gradient. YES or NO.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_MAX_FORCE",
+ "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264765,22 +264880,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_rms_gradient",
- "description": "RMS gradient for this optimization step.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_MAX_ITER",
+ "description": "Specifies the maximum number of geometry optimization steps. One step might imply\nseveral force evaluations for the CG and LBFGS optimizers.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_rms_step_size_convergence",
- "description": "Whether there is convergence in rms step size. YES or NO.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_OPTIMIZER",
+ "description": "Specify which method to use to perform a geometry optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264789,95 +264904,84 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_rms_step_size",
- "description": "RMS step size for this optimization step.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_RMS_DR",
+ "description": "Convergence criterium for the root mean square (RMS) geometry change between the\ncurrent and the last optimizer iteration.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_step_size_convergence_limit",
- "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_RMS_FORCE",
+ "description": "Convergence criterium for the root mean square (RMS) force of the current\nconfiguration.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_step_size_convergence",
- "description": "Whether there is convergence in step size. YES or NO.",
+ "name": "x_cp2k_input_MOTION_SHELL_OPT_STEP_START_VAL",
+ "description": "The starting step value for the SHELL_OPT module.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_optimization_used_time",
- "description": "Time used for this optimization step.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_geometry_optimization",
- "description": "CP2K geometry optimization information.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_geometry_optimization_energy_reevaluation",
- "sub_section": "/packages/29/section_definitions/3",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_BFGS",
+ "sub_section": "/packages/30/section_definitions/965",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_geometry_optimization_step",
- "sub_section": "/packages/29/section_definitions/4",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_CG",
+ "sub_section": "/packages/30/section_definitions/969",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT_LBFGS",
+ "sub_section": "/packages/30/section_definitions/970",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 972,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_maximum_angular_momentum",
- "description": "Contains the maximum angular momentum values used in the calculation.",
+ "name": "x_cp2k_section_input_MOTION_TMC_MOVE_TYPE",
+ "description": "This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule\nrotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE\nvolume change, ATOM_SWAP swaps two atoms of different type.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_local_part_of_gth_pseudopotential",
- "description": "Maximum angular momentum of the local part of the GTH pseudopotential.",
+ "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_ATOMS",
+ "description": "Defines the atomic kinds involved in the move. Up to now only used for the atom\nswap.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -264885,11 +264989,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_non_local_part_of_gth_pseudopotential",
- "description": "Maximum angular momentum of the non-local part of the GTH pseudopotential.",
+ "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_INIT_ACC_PROB",
+ "description": "Defines the initial probability of accepting the move.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -264897,11 +265001,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_orbital_basis_functions",
- "description": "Maximum angular momentum of orbital basis functions.",
+ "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_PROB",
+ "description": "Defines the probability of the move (considering the ration between the selected\nmoves)",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_SECTION_PARAMETERS",
+ "description": "The name of the move type described in this section.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_TMC_MOVE_TYPE_SIZE",
+ "description": "Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree],\nPROT_REORDER [], VOL_MOVE [A], ATOM_SWAP",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -264909,17 +265037,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
+ "m_parent_index": 973,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_program_information",
- "description": "Contains information about the software version used for this run.",
+ "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE",
+ "description": "This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule\nrotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE\nvolume change, ATOM_SWAP swaps two atoms of different type.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_filename",
- "description": "The name of the CP2K input file that produced this calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_ATOMS",
+ "description": "Defines the atomic kinds involved in the move. Up to now only used for the atom\nswap.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264930,8 +265058,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_program_compilation_datetime",
- "description": "The time when this program was compiled.",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_INIT_ACC_PROB",
+ "description": "Defines the initial probability of accepting the move.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -264942,11 +265070,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_svn_revision",
- "description": "The SVN revision number.",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_PROB",
+ "description": "Defines the probability of the move (considering the ration between the selected\nmoves)",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_SECTION_PARAMETERS",
+ "description": "The name of the move type described in this section.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE_SIZE",
+ "description": "Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree],\nPROT_REORDER [], VOL_MOVE [A], ATOM_SWAP",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -264954,62 +265106,56 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
+ "m_parent_index": 974,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_quickstep_calculation",
- "description": "Section for a CP2K QuickStep calculation.",
+ "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES",
+ "description": "This section specifies the TMC move types, which are performed within the nested Monte Carlo (NMC). thus using the approximate potential.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_atom_forces",
- "description": "Forces acting on the atoms in this Quickstep calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_INIT_ACC_PROB",
+ "description": "Defines the initial probability of accepting the move.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_atoms",
- 3
- ],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_electronic_kinetic_energy",
- "description": "Self-consistent electronic kinetic energy calculated with Quickstep",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_NMC_FILE_NAME",
+ "description": "input file name for the approximate potential for Nested Monte Carlo.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_energy_total",
- "description": "Value of the total energy (nuclei + electrons) calculated with Quickstep.",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_NR_NMC_STEPS",
+ "description": "the number of Nested Mont Carlo moves with in one MC move should be huge enough to\nreach euilibrium state",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_quickstep_converged",
- "description": "Boolean indicating whether the quickstep SCF cycle converged or not.",
+ "name": "x_cp2k_input_MOTION_TMC_NMC_MOVES_PROB",
+ "description": "Defines the probability of the NMC move (considering the ration between the\nselected other moves)the probabilities of the move types in the NMC section\ndefines only the weight within the NMC steps",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
}
@@ -265019,81 +265165,91 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_scf_iteration",
- "sub_section": "/packages/29/section_definitions/9",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_stress_tensor",
- "sub_section": "/packages/29/section_definitions/12",
+ "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES_MOVE_TYPE",
+ "sub_section": "/packages/30/section_definitions/973",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
+ "m_parent_index": 975,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_scf_iteration",
- "description": "Section for a CP2K QuickStep SCF iteration.",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_CHARGE",
+ "description": "This section specifies the charge of the MM atoms",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_energy_change_scf_iteration",
- "description": "At each self-consistent field (SCF) iteration, change of total energy with respect\nto the previous SCF iteration.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_CHARGE_ATOM",
+ "description": "Defines the atomic kind of the charge.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_energy_total_scf_iteration",
- "description": "Total electronic energy calculated with XC_method during the self-consistent field\n(SCF) iterations.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_CHARGE_CHARGE",
+ "description": "Defines the charge of the MM atom in electron charge unit.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 976,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE",
+ "description": "This section specifies the charge of the MM atoms",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE_ATOM",
+ "description": "Defines the atomic kind of the charge.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_energy_XC_scf_iteration",
- "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iteration.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE_CHARGE",
+ "description": "Defines the charge of the MM atom in electron charge unit.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
+ "m_parent_index": 977,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_startinformation",
- "description": "Contains information about the starting conditions for this run.",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES",
+ "description": "Analysing the Markov Chain elments with the specified methods, reading form default or specified files",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_start_time",
- "description": "The starting time for this run.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CELL_FILE",
+ "description": "file name for analysing the cell file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265104,8 +265260,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_start_host",
- "description": "The name of the host machine this calculation started on.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_CLASSICAL_DIPOLE_MOMENTS",
+ "description": "calculates the classical dipole Moment. Following flag specifies if they should be\nwritten. Class. Dip. Mom. are also used to unfold the exact dipole moment.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265116,8 +265272,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_start_user",
- "description": "The name of the user at the start of the calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DENSITY",
+ "description": "Mass density in the simulation cell, or if specified in sub cubes",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265128,11 +265284,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_start_id",
- "description": "The process id at the start of this run.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DEVIATION",
+ "description": "Calculates the deviation of the position from the last configuration",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265140,29 +265296,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_start_path",
- "description": "The path where this calculation started.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DIPOLE_ANALYSIS",
+ "description": "Enables analysis of dipole moments, espacially dielectric constant. An additional\ntype can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles\n(-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this\nconfigurations have all the same energy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_end_information",
- "description": "Contains information about the ending conditions for this run.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_end_time",
- "description": "The ending time for this run.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DIPOLE_FILE",
+ "description": "file name for analysing the dipole file",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265171,10 +265318,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_end_host",
- "description": "The name of the host machine this calculation ended on.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_DIRECTORIES",
+ "description": "Analysing multiple directories, created by standard parallel MC (e.g. using TMC\nfarming",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265183,10 +265330,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_end_user",
- "description": "The name of the user at the end of the calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_END_ELEM",
+ "description": "end analysis at element with number #",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265195,124 +265342,128 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_end_id",
- "description": "The process id at the end of this run.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_FORCE_ENV_FILE",
+ "description": "input file name for force env, to get initial configuration with dimensions and\ncell",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_end_path",
- "description": "The path where this calculation ended.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_G_R",
+ "description": "Radial Distribution Function for each pair of atomsusing the amount of specified\nbins within MAX(cell_lenght)/2",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_stress_tensor",
- "description": "Section for stress tensor information.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_stress_tensor_determinant",
- "description": "The determinant of the stress tensor.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_NR_TEMPERATURE",
+ "description": "the number of different temperature for parallel tempering",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_stress_tensor_eigenvalues",
- "description": "The eigenvalues of the stress tensor.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_POSITION_FILE",
+ "description": "file name for analysing the position file",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_stress_tensor_eigenvectors",
- "description": "The eigenvectors of the stress tensor.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_PREFIX_ANA_FILES",
+ "description": "specifies a prefix for all analysis files.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3,
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_stress_tensor_one_third_of_trace",
- "description": "1/3 of the trace of the stress tensor.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_RESTART",
+ "description": "Enables/disables the reading and writing of analysis restart files",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_stress_tensor",
- "description": "A final value of the stress tensor in a Quickstep calculation",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_START_ELEM",
+ "description": "start analysis at element with number #",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3,
- 3
- ],
- "unit": "pascal"
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_FILES_TEMPERATURE",
+ "description": "one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3\n... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES_CHARGE",
+ "sub_section": "/packages/30/section_definitions/976",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
+ "m_parent_index": 978,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_total_numbers",
- "description": "The total number of different entities in the calculation.",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS",
+ "description": "Analysing the Markov Chain elments with the specified methods",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_atomic_kinds",
- "description": "The number of atomic kinds in the calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_CLASSICAL_DIPOLE_MOMENTS",
+ "description": "calculates the classical dipole Moment. Following flag specifies if they should be\nwritten. Class. Dip. Mom. are also used to unfold the exact dipole moment.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265320,11 +265471,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_atoms",
- "description": "The number of atoms in the calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_DENSITY",
+ "description": "Mass density in the simulation cell, or if specified in sub cubes",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265332,11 +265483,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_cartesian_basis_functions",
- "description": "The number of Cartesian basis functions.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_DEVIATION",
+ "description": "Calculates the deviation of the position from the last configuration",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265344,11 +265495,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_primitive_cartesian_functions",
- "description": "The number of primitive Cartesian functions.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_DIPOLE_ANALYSIS",
+ "description": "Enables analysis of dipole moments, espacially dielectric constant. An additional\ntype can be specified, e.g. analyzing ice structures.using SYM_XYZ also dipoles\n(-x,y,z) .. .. (-x,-y,z).... (-x,-y-z) are regarded, only use it if this\nconfigurations have all the same energy.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265356,11 +265507,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_shell_sets",
- "description": "The number of shell sets in the calculation.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_G_R",
+ "description": "Radial Distribution Function for each pair of atomsusing the amount of specified\nbins within MAX(cell_lenght)/2",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265368,11 +265519,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_shells",
- "description": "The number of shells.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_PREFIX_ANA_FILES",
+ "description": "specifies a prefix for all analysis files.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265380,58 +265531,66 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_spherical_basis_functions",
- "description": "The number of Spherical basis functions.",
+ "name": "x_cp2k_input_MOTION_TMC_TMC_ANALYSIS_RESTART",
+ "description": "Enables/disables the reading and writing of analysis restart files",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_CHARGE",
+ "sub_section": "/packages/30/section_definitions/975",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
+ "m_parent_index": 979,
"m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_md_settings",
- "description": "Settings for CP2K Molecular Dynamics.",
+ "name": "x_cp2k_section_input_MOTION_TMC",
+ "description": "A parallelized MC algorithm, presampling the configurations, espacially the Markov chain elements",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_target_temperature",
- "description": "Thermostat target temperature.",
+ "name": "x_cp2k_input_MOTION_TMC_ALL_CONF_FILE_NAME",
+ "description": "file name for printing every single calculated configuration (e.g. for fitting).",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "kelvin"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_target_temperature_tolerance",
- "description": "Target temperature tolerance.",
+ "name": "x_cp2k_input_MOTION_TMC_DOT_TREE",
+ "description": "file name for GrapgViz dot file",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "kelvin"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_print_frequency",
- "description": "The print frequency of molecular dynamics information in the CP2K output file.",
+ "name": "x_cp2k_input_MOTION_TMC_ENERGY_FILE_NAME",
+ "description": "input file name for the exact potential energy calculation.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265439,11 +265598,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_coordinates_print_frequency",
- "description": "Print frequency for the coordinate file.",
+ "name": "x_cp2k_input_MOTION_TMC_ESIMATE_ACC_PROB",
+ "description": "set the estimation of the acceptance probability using run time information of the\nenergy",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265451,8 +265610,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_coordinates_filename",
- "description": "Name of the coordinate file.",
+ "name": "x_cp2k_input_MOTION_TMC_GROUP_ANLYSIS_NR",
+ "description": "amount of groups (cores) for analysing the configurations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265463,11 +265622,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_velocities_print_frequency",
- "description": "Print frequency for the velocities file.",
+ "name": "x_cp2k_input_MOTION_TMC_GROUP_CC_SIZE",
+ "description": "amount of of CPUs per group for configurational change",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265475,8 +265634,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_velocities_filename",
- "description": "Name of the velocities file.",
+ "name": "x_cp2k_input_MOTION_TMC_GROUP_ENERGY_NR",
+ "description": "amount of groups for exact energy calculation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265487,11 +265646,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_energies_print_frequency",
- "description": "Print frequency for the energies file.",
+ "name": "x_cp2k_input_MOTION_TMC_GROUP_ENERGY_SIZE",
+ "description": "amount of CPUs per group for energy calculation",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265499,8 +265658,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_energies_filename",
- "description": "Name of the energies file.",
+ "name": "x_cp2k_input_MOTION_TMC_INFO_OUT_STEP_SIZE",
+ "description": "the number the amount of calculated configurations between to output printings.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265511,11 +265670,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_dump_print_frequency",
- "description": "Print frequency for the dump file.",
+ "name": "x_cp2k_input_MOTION_TMC_MOVE_CENTER_OF_MASS",
+ "description": "Moves the center of mass of defined molecules (in volume moves)",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265523,8 +265682,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_dump_filename",
- "description": "Name of the dump file.",
+ "name": "x_cp2k_input_MOTION_TMC_NR_TEMPERATURE",
+ "description": "the number of different temperature for parallel tempering",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265535,11 +265694,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_target_pressure",
- "description": "Target pressure for the barostat.",
+ "name": "x_cp2k_input_MOTION_TMC_NUM_MC_ELEM",
+ "description": "the minimum Markov Chain elements, to be sampled",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265547,11 +265706,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_barostat_time_constant",
- "description": "Barostat time constant.",
+ "name": "x_cp2k_input_MOTION_TMC_NUM_MV_ELEM_IN_CELL",
+ "description": "the number of elements (atoms or molecules) moves in cell or sub box.if 0 all\nelements are moved once in a MC move",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265559,11 +265718,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_simulation_cell_print_frequency",
- "description": "Simulation cell print frequency.",
+ "name": "x_cp2k_input_MOTION_TMC_PRESSURE",
+ "description": "enables NPT calculation with specified constant pressure [bar]",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -265571,8 +265730,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_simulation_cell_filename",
- "description": "Simulation cell filename.",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_CELL",
+ "description": "printing the cell vectors of the Markov Chain elements",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265583,41 +265742,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_number_of_time_steps",
- "description": "Number of requested time steps in molecular dynamics.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_quickstep_settings",
- "description": "Quickstep settings.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_planewave_cutoff",
- "description": "The plane-wave cutoff for the auxiliary basis.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_spin_restriction",
- "description": "Indicates the restriction applied for the spin (e.g. RKS).",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_COORDS",
+ "description": "printing coordinates of the Markov Chain elements",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265626,74 +265752,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_quickstep_method",
- "description": "The method used for the Quickstep calculations (GPW, GAPW).",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_DIPOLE",
+ "description": "enables the calculation and printing the exact cell dipoles (only for QS methods)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_maximum_angular_momentum",
- "sub_section": "/packages/29/section_definitions/6",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_total_numbers",
- "sub_section": "/packages/29/section_definitions/13",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_atomic_kinds",
- "sub_section": "/packages/29/section_definitions/16",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_atomic_kinds",
- "description": "Information about all the atomic kinds in this Quickstep calculation.",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_atomic_kind",
- "sub_section": "/packages/29/section_definitions/21",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_vdw_settings",
- "description": "Van der Waals settings.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_type",
- "description": "Type of the van der Waals method.",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_ENERGIES",
+ "description": "printing the different calculated energies (approximated, scf and exact)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265702,10 +265776,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_name",
- "description": "Name of the van der Waals method.",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_FORCES",
+ "description": "printing forces of the Markov Chain elements",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265714,10 +265788,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_bj_damping_name",
- "description": "Name of the BJ damping method.",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_ONLY_ACC",
+ "description": "printing only accepted elements of the Markov Chain.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265726,92 +265800,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_cutoff_radius",
- "description": "Cutoff radius of the van der Waals method.",
+ "name": "x_cp2k_input_MOTION_TMC_PRINT_TEST_OUTPUT",
+ "description": "printing different values for regtest comparison",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_vdw_d2_settings",
- "sub_section": "/packages/29/section_definitions/18",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_vdw_d3_settings",
- "sub_section": "/packages/29/section_definitions/20",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_vdw_d2_settings",
- "description": "D2 settings.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_scaling_factor",
- "description": "Scaling factor.",
+ "name": "x_cp2k_input_MOTION_TMC_RESTART_IN",
+ "description": "if existing use the last restart file",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_damping_factor",
- "description": "Exponential damping prefactor for the van der Waals method.",
+ "name": "x_cp2k_input_MOTION_TMC_RESTART_OUT",
+ "description": "Defines the frequency to write restart files. If no frequency is specified (lone\nkeyword) the restart file is written at the end (only). If the value is 0, no\nrestart file is written at all. The frequency specifies is related to the\ncalculated Markov chain elements",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_vdw_element_settings",
- "sub_section": "/packages/29/section_definitions/19",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_vdw_element_settings",
- "description": "Contains element-specific Van der Waals settings.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_parameter_element_name",
- "description": "Name of the element.",
+ "name": "x_cp2k_input_MOTION_TMC_RESULT_LIST_IN_MEMORY",
+ "description": "enables the storing of the whole Markov Chain",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265820,112 +265848,70 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_parameter_c6",
- "description": "C6 parameter.",
+ "name": "x_cp2k_input_MOTION_TMC_RND_DETERMINISTIC",
+ "description": "the initialisation number for the random number generator",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_parameter_radius",
- "description": "Radius parameter.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_vdw_d3_settings",
- "description": "D3 settings.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_s6_scaling_factor",
- "description": "S6 scaling factor.",
+ "name": "x_cp2k_input_MOTION_TMC_SPECULATIVE_CANCELING",
+ "description": "enables or disables the speculative canceling. If we have further knowledge of\nacceptance probabilities using parent acceptance or the estimated energy.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_sr6_scaling_factor",
- "description": "SR6 scaling factor.",
+ "name": "x_cp2k_input_MOTION_TMC_SUB_BOX",
+ "description": "specifies the size ot the sub box. Standard moves only within subbox of random\nposition, to compensate the potential difference of the approximate potential.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_s8_scaling_factor",
- "description": "S8 scaling factor.",
+ "name": "x_cp2k_input_MOTION_TMC_TASK_TYPE",
+ "description": "Select specialized types. Selectable:IDEAL_GAS (constant configuration energy\nE=0.0),",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_vdw_cn_cutoff",
- "description": "Cutoff for CN calculation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_atomic_kind",
- "description": "Information one atomic kind.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_kind_number",
- "description": "The atomic kind number. For each element there may be multiple kinds specified.\nThis number differentiates them. Not the atomic number.",
+ "name": "x_cp2k_input_MOTION_TMC_TEMPERATURE",
+ "description": "one temperatue OR for parallel tempering: Tmin Tmax or each temperature T1 T2 T3\n... If every single temperature is specified, do NOT use keyword NR_TEMPERATURE",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_kind_label",
- "description": "The label for this atomic kind.",
+ "name": "x_cp2k_input_MOTION_TMC_USE_SCF_ENERGY_INFO",
+ "description": "enables or disables the usage of SCF energy information for estimating the\nacceptance probability.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265934,10 +265920,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_cp2k_kind_number_of_atoms",
- "description": "The number of atoms with this kind.",
+ "name": "x_cp2k_input_MOTION_TMC_VOLUME_ISOTROPIC",
+ "description": "volume move is equal in each direction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -265950,280 +265936,162 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_kind_basis_set",
- "sub_section": "/packages/29/section_definitions/22",
+ "name": "x_cp2k_section_input_MOTION_TMC_MOVE_TYPE",
+ "sub_section": "/packages/30/section_definitions/972",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_kind_basis_set",
- "description": "Description of the basis set used for this kind.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_kind_basis_set_name",
- "description": "The name of the orbital basis set used for this kind.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_number_of_orbital_shell_sets",
- "description": "Number of orbital shell sets.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_TMC_NMC_MOVES",
+ "sub_section": "/packages/30/section_definitions/974",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_number_of_orbital_shells",
- "description": "Number of orbital shells.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS_FILES",
+ "sub_section": "/packages/30/section_definitions/977",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_number_of_primitive_cartesian_functions",
- "description": "Number of primitive Cartesian functions.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_number_of_cartesian_basis_functions",
- "description": "Number of Cartesian basis functions.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_number_of_spherical_basis_functions",
- "description": "Number of spherical basis functions.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_basis_set_norm_type",
- "description": "Norm type.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS",
+ "sub_section": "/packages/30/section_definitions/978",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
+ "m_parent_index": 980,
"m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
+ "name": "x_cp2k_section_input_MOTION",
+ "description": "This section defines a set of tool connected with the motion of the nuclei.",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_restart_information",
- "sub_section": "/packages/29/section_definitions/0",
+ "name": "x_cp2k_section_input_MOTION_BAND",
+ "sub_section": "/packages/30/section_definitions/741",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_dbcsr",
- "sub_section": "/packages/29/section_definitions/1",
+ "name": "x_cp2k_section_input_MOTION_CELL_OPT",
+ "sub_section": "/packages/30/section_definitions/749",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_global_settings",
- "sub_section": "/packages/29/section_definitions/2",
+ "name": "x_cp2k_section_input_MOTION_CONSTRAINT",
+ "sub_section": "/packages/30/section_definitions/766",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_program_information",
- "sub_section": "/packages/29/section_definitions/7",
+ "name": "x_cp2k_section_input_MOTION_DRIVER",
+ "sub_section": "/packages/30/section_definitions/767",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_quickstep_calculation",
- "sub_section": "/packages/29/section_definitions/8",
+ "name": "x_cp2k_section_input_MOTION_FLEXIBLE_PARTITIONING",
+ "sub_section": "/packages/30/section_definitions/770",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_startinformation",
- "sub_section": "/packages/29/section_definitions/10",
+ "name": "x_cp2k_section_input_MOTION_FREE_ENERGY",
+ "sub_section": "/packages/30/section_definitions/793",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_end_information",
- "sub_section": "/packages/29/section_definitions/11",
+ "name": "x_cp2k_section_input_MOTION_GEO_OPT",
+ "sub_section": "/packages/30/section_definitions/812",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
- "m_parent_sub_section": "section_definitions",
- "name": "GeometryOptimization",
- "base_sections": [
- "/packages/22/section_definitions/9"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_geometry_optimization",
- "sub_section": "/packages/29/section_definitions/5",
+ "name": "x_cp2k_section_input_MOTION_MC",
+ "sub_section": "/packages/30/section_definitions/821",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
- "m_parent_sub_section": "section_definitions",
- "name": "Workflow",
- "base_sections": [
- "/packages/22/section_definitions/38"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_md_settings",
- "sub_section": "/packages/29/section_definitions/14",
+ "name": "x_cp2k_section_input_MOTION_MD",
+ "sub_section": "/packages/30/section_definitions/905",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_geometry_optimization",
- "sub_section": "/packages/29/section_definitions/5",
+ "name": "x_cp2k_section_input_MOTION_PINT",
+ "sub_section": "/packages/30/section_definitions/928",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_quickstep_settings",
- "sub_section": "/packages/29/section_definitions/15",
+ "name": "x_cp2k_section_input_MOTION_PRINT",
+ "sub_section": "/packages/30/section_definitions/963",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_vdw_settings",
- "sub_section": "/packages/29/section_definitions/17",
+ "name": "x_cp2k_section_input_MOTION_SHELL_OPT",
+ "sub_section": "/packages/30/section_definitions/971",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION_TMC",
+ "sub_section": "/packages/30/section_definitions/979",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 27,
- "m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
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- ],
- "extends_base_section": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 30,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.cpmd.metainfo.cpmd",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 981,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_ATOMIC_CHARGES",
- "description": "Changes the default charge (0) of the atoms for the initial guess to the values read from the next line. One value per atomic species has to be given.",
+ "name": "x_cp2k_section_input_MULTIPLE_FORCE_EVALS",
+ "description": "Describes how to handle multiple force_evals.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_ATOMIC_CHARGES_options",
- "description": "The options given for keyword ATOMIC_CHARGES.",
+ "name": "x_cp2k_input_MULTIPLE_FORCE_EVALS_FORCE_EVAL_ORDER",
+ "description": "Specify the orders of the different force_eval. When using a MIXED force_eval this\ndoes not need to be specified in this list, because it that takes into account\nonly the real energy contributions",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266234,8 +266102,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_ATOMIC_CHARGES_parameters",
- "description": "The parameters for keyword ATOMIC_CHARGES.",
+ "name": "x_cp2k_input_MULTIPLE_FORCE_EVALS_MULTIPLE_SUBSYS",
+ "description": "Specify if force_eval have different subsys. In case they share the same subsys,\nit needs to be specified only in the MIXED force_eval (if using MIXED) or in the\nforce_eval corresponding to first force_eval of the previous order (when not using\nMIXED).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266246,17 +266114,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 982,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_CHANGE_BONDS",
- "description": "The buildup of the empirical Hessian can be affected. You can either add or delete bonds. The number of changed bonds is read from the next line. This line is followed\nby the description of the bonds. The format is {\\sl \\{ ATOM1 \\ \\ ATOM2 \\ \\ FLAG\\} }.\n\\hfill {\\sl ATOM1} and {\\sl ATOM2} are the numbers of the atoms involved in the bond.\nA {\\sl FLAG} of $-1$ causes a bond to be deleted and a {\\sl FLAG} of $1$ a bond to be\nadded. \\hfill Example: {\\tt \\begin{tabular}{ccc} \\multicolumn{3}{l}{\\bf CHANGE BONDS}\n2 & & 1 & 2 & +1 6 & 8 & -1 \\end{tabular} }",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS",
+ "description": "specicifies contraints for the exponents to be fitted. Only a single constraint can be applied to an exponent",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_CHANGE_BONDS_options",
- "description": "The options given for keyword CHANGE_BONDS.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS_BOUNDARIES",
+ "description": "Defines the boundaries to which the optimization is restricted. First value is the\nlower bound, second value is the upper bound.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266267,29 +266135,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_CHANGE_BONDS_parameters",
- "description": "The parameters for keyword CHANGE_BONDS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL",
- "description": "The use of this label activates a spherical gaussian confinement potential in the calculation of the form factor of pseudopotentials. In the next line(s) two parameters\nfor each atomic species must be supplied: the amplitude $\\alpha$ and the cut off\nradius $r_c$. The gaussian spherical amplitude is computed as $A=\\pi ^{3/2}r_c^3\\cdot\n\\alpha$ and the gaussian confinement potential reads \\begin{equation*} V({\\bf G}) =\n\\sum_{\\bf G} A \\cdot |{\\bf G}|\\cdot e^{-G^2r_c^2/4} \\label{pconf} \\end{equation*}\nbeing {\\bf G} the G-vectors, although in practice the loop runs only on the G-shells\n$G=|{\\bf G}|$.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_CONFINEMENT_POTENTIAL_options",
- "description": "The options given for keyword CONFINEMENT_POTENTIAL.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS_MAX_VAR_FRACTION",
+ "description": "Defines the maximum fractionr by which the exponent is allowed to vary. e.g. 0.5\nallows the exp to vary by 0.5*exp in both directions.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266298,10 +266145,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_CONFINEMENT_POTENTIAL_parameters",
- "description": "The parameters for keyword CONFINEMENT_POTENTIAL.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS_USE_EXP",
+ "description": "Defines the exponent to be constraint. The two integers indicate the set number\nand i'th exponent. The value -1 can be used to mark all sets/expoenents in a set.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266312,17 +266159,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 983,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_DUMMY_ATOMS",
- "description": "The definition of dummy atoms follows this keyword. Three different kinds of dummy atoms are implemented. Type 1 is fixed in space, type 2 lies at the arithmetic mean,\ntype 3 at the center of mass of the coordinates of real atoms. % For types 2, 3 and 4\nyou can also have a % negative weight (NOTE: works only for restraints). The\nfirst line contains the total number of dummy atoms. The following lines start with\nthe type label {\\bf TYPE1, TYPE2, TYPE3, TYPE4}. For type 1 dummy atoms the label is\nfollowed by the Cartesian coordinates. For type 2 and type 3 dummy atoms the first\nnumber specifies the total number of atoms involved in the definition of the dummy\natom. Then the number of these atoms has to be specified on the same line. A negative\nnumber of atoms stands for all atoms. For type 4, the dummy atom is defined as a\nweigthed average of coordinates of real atoms with user-supplied weights. This feature\nis useful e.~g. in constrained dynamics, because allows to modify positions and\nweights of dummy atoms according to some relevant quantity such as forces on selected\natoms. % A negative atom index means that a negative weight is assigned % to this atom\n(works only with restraints) Example: {\\tt \\begin{tabular}{llll}\n\\multicolumn{4}{l}{\\bf DUMMY ATOMS } 3 & & & {\\bf TYPE1} &\n0.0 & 0.0 & 0.0 {\\bf TYPE2} & 2 & 1 & 4 {\\bf TYPE3} & -1\n\\end{tabular} } Note: Indices of dummy atoms always start with total-number-of-atoms\nplus 1. In the case of a Gromos-QM/MM interface simulations with dummy hydrogen atoms\nfor capping, it is total-number-of-atoms plus number-of-dummy-hydrogens plus 1",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS",
+ "description": "This section can be used to create subsets of a basis which will be fitted at the same time. This is especially useful if connected bsis sets e.g. TZVP, DZVP, SZV\nshould be fitted.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_DUMMY_ATOMS_options",
- "description": "The options given for keyword DUMMY_ATOMS.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS_REFERENCE_SET",
+ "description": "Specifies the reference basis ID which is used as template to create the new set.\nThe original basis has ID 0. All follwing sets are counted in order as specified\nin the Input. The decriptors always assume the structure of the input basis set.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266333,8 +266180,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_DUMMY_ATOMS_parameters",
- "description": "The parameters for keyword DUMMY_ATOMS.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS_REMOVE_CONTRACTION",
+ "description": "Can be used to remove a contraction from the reference basis set. The contraction\nis speciefied by set number, angular momentum and number of contraction. The\ndecriptors always assume the structure of the input basis set.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS_REMOVE_SET",
+ "description": "Can be used to remove a set from the reference basis set.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266345,17 +266204,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 984,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_GENERATE_COORDINATES",
- "description": "The number of generator atoms for each species are read from the next line. These atoms are used together with the point group information to generate all other atomic\npositions. The input still has to have entries for all atoms but their coordinates are\noverwritten. Also the total number of atoms per species has to be correct.",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND",
+ "description": "specicifies the atomic kinds to be fitted and the basis sets associated with the kind.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_GENERATE_COORDINATES_options",
- "description": "The options given for keyword GENERATE_COORDINATES.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_BASIS_SET",
+ "description": "The name of the basis set for the kind. Has to be specified in\nBASIS_TEMPLATE_FILE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266366,29 +266225,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_GENERATE_COORDINATES_parameters",
- "description": "The parameters for keyword GENERATE_COORDINATES.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_INITIAL_DEGREES_OF_FREEDOM",
+ "description": "Specifies the initial degrees of freedom in the basis optimization.This can be\nused to make further specifications easier",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_ISOTOPE",
- "description": "Changes the default masses of the atoms. This keyword has to be followed by {\\sl NSP} lines (number of atom types). In each\nline the new mass (in a.m.u.) of the respective species has to be specified (in order\nof their definition).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_ISOTOPE_options",
- "description": "The options given for keyword ISOTOPE.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SECTION_PARAMETERS",
+ "description": "The name of the kind described in this section.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266397,31 +266247,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_ISOTOPE_parameters",
- "description": "The parameters for keyword ISOTOPE.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_COEFF_STATE",
+ "description": "Allows to switch the state of a given coefficient from current state\n(varibale/fixed)) to the opposite state. The three integers indicate the set\nnumber, the angular momentum i'th contraction and i'th coefficient",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS_MOVIE_TYPE",
- "description": "Assign special movie atom types to the species. The types are read from the next line. Values from 0 to 5 were allowed in the original MOVIE format.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_MOVIE_TYPE_options",
- "description": "The options given for keyword MOVIE_TYPE.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_CONTRACTION_STATE",
+ "description": "Allows to switch the state of a given contraction from current state\n(varibale/fixed)) to the opposite state. The three integers indicate the set\nnumber, the angular momentum and i'th contraction",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266430,31 +266271,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_MOVIE_TYPE_parameters",
- "description": "The parameters for keyword MOVIE_TYPE.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_EXP_STATE",
+ "description": "Allows to switch the state of a given exponent from current state\n(varibale/fixed)) to the opposite state. The two integers indicate the set number\nand i'th exponent",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_ATOMS",
- "description": "Atoms and pseudopotentials and related parameters (\\textbf{required}).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_default_keyword",
- "description": "The parameters that are present in the section ATOMS even without a keyword.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_FIT_KIND_SWITCH_SET_STATE",
+ "description": "Allows to switch the states of in a set from current state (varibale/fixed)) to\nthe opposite state. The two integers indicate the affected part\n(0=ALL,1=EXPS,2=COEFF) and i'th set",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266467,94 +266299,45 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_ATOMIC_CHARGES",
- "sub_section": "/packages/30/section_definitions/0",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_CONSTRAIN_EXPONENTS",
+ "sub_section": "/packages/30/section_definitions/982",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_CHANGE_BONDS",
- "sub_section": "/packages/30/section_definitions/1",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL",
- "sub_section": "/packages/30/section_definitions/2",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_DUMMY_ATOMS",
- "sub_section": "/packages/30/section_definitions/3",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_GENERATE_COORDINATES",
- "sub_section": "/packages/30/section_definitions/4",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_ISOTOPE",
- "sub_section": "/packages/30/section_definitions/5",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS_MOVIE_TYPE",
- "sub_section": "/packages/30/section_definitions/6",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND_DERIVED_BASIS_SETS",
+ "sub_section": "/packages/30/section_definitions/983",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
+ "m_parent_index": 985,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_BASIS",
- "description": "Atomic basis sets for properties or initial guess",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_OPTIMIZATION",
+ "description": "sets the parameters for optimizition, output frequency and restarts",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_BASIS_default_keyword",
- "description": "The parameters that are present in the section BASIS even without a keyword.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_ACCURACY",
+ "description": "Final accuracy requested in optimization (RHOEND)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM",
- "description": "Freeze the quantum atoms and performs a classical MD on the others (in QMMM mode only !).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_FREEZE_QUANTUM_options",
- "description": "The options given for keyword FREEZE_QUANTUM.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_MAX_FUN",
+ "description": "Maximum number of function evaluations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266563,10 +266346,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_FREEZE_QUANTUM_parameters",
- "description": "The parameters for keyword FREEZE_QUANTUM.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_STEP_SIZE",
+ "description": "Initial step size for search algorithm (RHOBEG)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266577,17 +266360,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
+ "m_parent_index": 986,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY",
- "description": "Not documented",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_TRAINING_FILES",
+ "description": "specicifies the location in which the files necessary for fitting procedure are located. Each Training set needs a reptition of this section.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_FULL_TRAJECTORY_options",
- "description": "The options given for keyword FULL_TRAJECTORY.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_TRAINING_FILES_DIRECTORY",
+ "description": "the directory in which the files are placed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266598,8 +266381,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_FULL_TRAJECTORY_parameters",
- "description": "The parameters for keyword FULL_TRAJECTORY.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_TRAINING_FILES_INPUT_FILE_NAME",
+ "description": "the filename of the input file used to run the original calcuation",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266610,17 +266393,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
+ "m_parent_index": 987,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CLASSIC_PRINT_COORDINATES",
- "description": "Not documented",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS",
+ "description": "describes a basis optimization job, in which an ADMM like approach is used to find the best exponents and/or coefficients to match a given training set.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_PRINT_COORDINATES_options",
- "description": "The options given for keyword PRINT_COORDINATES.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_COMBINATIONS",
+ "description": "If multiple atomic kinds are fitted at the same time, this keyword allows to\nspecify which basis sets should be used together in optimization (underived set\nID=0). If skipped all combinations are used. The order is taken as the kinds and\nsets are specified in the input",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266631,29 +266414,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_PRINT_COORDINATES_parameters",
- "description": "The parameters for keyword PRINT_COORDINATES.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_OUTPUT_FILE",
+ "description": "Name of the basis set file containing the optimized basis",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CLASSIC_PRINT_FF",
- "description": "Not documented",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_PRINT_FF_options",
- "description": "The options given for keyword PRINT_FF.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_TEMPLATE_FILE",
+ "description": "Name of the basis set file, containing the structure of the new basis set",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266662,31 +266436,70 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_PRINT_FF_parameters",
- "description": "The parameters for keyword PRINT_FF.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_BASIS_WORK_FILE",
+ "description": "Name of the basis set file which is created to be read as initial guess",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CLASSIC",
- "description": "Simple classical code interface",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CLASSIC_default_keyword",
- "description": "The parameters that are present in the section CLASSIC even without a keyword.",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_CONDITION_WEIGHT",
+ "description": "This keyword allows to give different weight factors to the condition number of\ndifferent basis combinations (LOG(cond) is used). The first entry corresponds to\nthe original basis sets. Every further value is assigned to the combinations in\nthe order given for BASIS_COMBINATIONS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_GROUP_PARTITION",
+ "description": "Allows the specification of the group mpi group sizes in parallel runs. If less\nGroups than tasks are speciefied, consecutive calculations Will be assigned to\none group (derived basis sets and then training sets) If keyword is skipped, equal\ngroup sizes will be generated trying to fit all calculations.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_RESIDUUM_WEIGHT",
+ "description": "This keyword allows to give different weight factors to the residuum of the\ndifferent basis combinations. The first entry corresponds to the original basis\nsets. Every further value is assigned to the combinations in the order given for\nBASIS_COMBINATIONS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_USE_CONDITION_NUMBER",
+ "description": "Determines whether condition number should be part of optimization or not",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_BASIS_WRITE_FREQUENCY",
+ "description": "Frequency at which the intermediate results should be written",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266699,49 +266512,41 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM",
- "sub_section": "/packages/30/section_definitions/9",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_FIT_KIND",
+ "sub_section": "/packages/30/section_definitions/984",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY",
- "sub_section": "/packages/30/section_definitions/10",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_OPTIMIZATION",
+ "sub_section": "/packages/30/section_definitions/985",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CLASSIC_PRINT_COORDINATES",
- "sub_section": "/packages/30/section_definitions/11",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CLASSIC_PRINT_FF",
- "sub_section": "/packages/30/section_definitions/12",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS_TRAINING_FILES",
+ "sub_section": "/packages/30/section_definitions/986",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
+ "m_parent_index": 988,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ALEXANDER_MIXING",
- "description": "Mixing used during optimization of geometry or molecular dynamics. Parameter read in the next line.\n\n\\textbf{Default} value is \\defaultvalue{0.9}",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES",
+ "description": "A comparison of energies between fit and reference",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ALEXANDER_MIXING_options",
- "description": "The options given for keyword ALEXANDER_MIXING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266752,29 +266557,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ALEXANDER_MIXING_parameters",
- "description": "The parameters for keyword ALEXANDER_MIXING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ALLTOALL",
- "description": "Perform the matrix transpose (AllToAll communication) in the 3D FFT using single/double precision numbers. Default is to use double precision numbers.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ALLTOALL_options",
- "description": "The options given for keyword ALLTOALL.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266783,10 +266579,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ALLTOALL_parameters",
- "description": "The parameters for keyword ALLTOALL.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266797,17 +266605,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
+ "m_parent_index": 989,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ANDERSON_MIXING",
- "description": "Anderson mixing for the electronic density during self-consistent iterations. In the next line the parameter (between 0 and 1) for the Anderson mixing is read.\n\n\\textbf{Default} is \\defaultvalue{0.2}.\n\nWith the additional option $N=n$ a mixing parameter can be specified for different\nthreshold densities. $n$ different thresholds can be set. The program reads $n$ lines,\neach with a threshold density and an Anderson mixing parameter.",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES",
+ "description": "A comparison of forces between fit and reference",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ANDERSON_MIXING_options",
- "description": "The options given for keyword ANDERSON_MIXING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266818,29 +266626,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ANDERSON_MIXING_parameters",
- "description": "The parameters for keyword ANDERSON_MIXING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ANNEALING",
- "description": "Scale the ionic, electronic, or cell velocities every time step. The scaling factor is read from the next line.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ANNEALING_options",
- "description": "The options given for keyword ANNEALING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266849,10 +266648,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ANNEALING_parameters",
- "description": "The parameters for keyword ANNEALING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266863,17 +266674,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
+ "m_parent_index": 990,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BENCHMARK",
- "description": "This keyword is used to control some special features related to benchmarks. If you want to know more, have a look in the source code.",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING",
+ "description": "Specify the force matching input.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BENCHMARK_options",
- "description": "The options given for keyword BENCHMARK.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_ENERGY_WEIGHT",
+ "description": "Relative weight of the energy RMSD vs the force RMSD",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266884,29 +266695,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BENCHMARK_parameters",
- "description": "The parameters for keyword BENCHMARK.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_COUNT",
+ "description": "Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride\nto have them as fas apart as possible (all=-1).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BERENDSEN",
- "description": "Use a simple Berendsen-type thermostat\\cite{Berendsen84} to control the respective temperature of ions, electrons, or cell. The target temperature and time constant\n$\\tau$ (in a.u.) are read from the next line. These thermostats are a gentler\nalternative to the \\refkeyword{TEMPCONTROL} mechanism to thermalize a system. For\nproduction runs, please use the corresponding \\refkeyword{NOSE} or\n\\refkeyword{LANGEVIN} thermostats, as the Berendsen scheme does not represent any\ndefined statistical mechanical ensemble.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BERENDSEN_options",
- "description": "The options given for keyword BERENDSEN.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_START",
+ "description": "starting frame to be used from the reference trajectory",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266915,31 +266717,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BERENDSEN_parameters",
- "description": "The parameters for keyword BERENDSEN.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_STOP",
+ "description": "final frame to be used from the reference trajectory (all=-1)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BFGS",
- "description": "Use a quasi-Newton method for optimization of the ionic positions. The approximated Hessian is updated using the Broyden-Fletcher-Goldfarb-Shano\nprocedure~\\cite{Fletcher80}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BFGS_options",
- "description": "The options given for keyword BFGS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_FRAME_STRIDE",
+ "description": "stride when using the reference trajectory",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266948,31 +266741,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BFGS_parameters",
- "description": "The parameters for keyword BFGS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_GROUP_SIZE",
+ "description": "Gives the preferred size of a working group, groups will always be equal or larger\nthan this size.Usually this should take the number of cores per socket into\naccount for good performance.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BLOCKSIZE_STATES",
- "description": "Parameter read in from next line. {\\sl NSTBLK} Defines the minimal number of states used per processor in the distributed linear algebra calculations. {\\bf Default} is to\nequally distribute states over all processors.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BLOCKSIZE_STATES_options",
- "description": "The options given for keyword BLOCKSIZE_STATES.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_OPTIMIZE_FILE_NAME",
+ "description": "the filename of the input file which contains the parameters to be optimized",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -266981,31 +266765,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BLOCKSIZE_STATES_parameters",
- "description": "The parameters for keyword BLOCKSIZE_STATES.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_REF_CELL_FILE_NAME",
+ "description": "the filename of the reference cell",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION",
- "description": "Computes the Bogoliubov correction for the energy of the Trotter approximation or not. {\\bf Default} is {\\bf no Bogoliubov correction}.\n\nThe keyword has to appear after \\refkeyword{FREE ENERGY FUNCTIONAL}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BOGOLIUBOV_CORRECTION_options",
- "description": "The options given for keyword BOGOLIUBOV_CORRECTION.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_REF_FORCE_FILE_NAME",
+ "description": "the filename of the reference forces, should also contain the energy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267014,31 +266789,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BOGOLIUBOV_CORRECTION_parameters",
- "description": "The parameters for keyword BOGOLIUBOV_CORRECTION.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_REF_TRAJ_FILE_NAME",
+ "description": "the filename of the reference coordinates.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BOX_WALLS",
- "description": "The thickness parameter for soft, reflecting QM-box walls is read from the next line. This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow\n-{\\bf p}_I$) when they reach the walls of the simulation supercell in the case in\nwhich no periodic boundary conditions are applied. Specifically, in the unidimensional\nsurface-like case, molecules departing from the surface are reflected back along the\ndirection orthogonal to the surface, whereas in the bidimensional polymer-like case,\nthey are reflected back in the two dimensons orthogonal to the \"polymer\" axis.\nWarning: This procedure, although keeping your particles inside the cell, affect the\nmomentum conservation. This feature is {\\bf disabled by default}",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BOX_WALLS_options",
- "description": "The options given for keyword BOX_WALLS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_SHIFT_AVERAGE",
+ "description": "Shift averages of the energies before computing energy RMSD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267047,31 +266813,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BOX_WALLS_parameters",
- "description": "The parameters for keyword BOX_WALLS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_SHIFT_MM",
+ "description": "Shift of the fit energies applied before computing energy RMSD.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_FORCE_MATCHING_SHIFT_QM",
+ "description": "Shift of the reference energies applied before computing energy RMSD.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_ENERGIES",
+ "sub_section": "/packages/30/section_definitions/988",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING_COMPARE_FORCES",
+ "sub_section": "/packages/30/section_definitions/989",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
+ "m_parent_index": 991,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_BROYDEN_MIXING",
- "description": "Parameters read in from next line. {\\sl BROYMIX, ECUTBROY, W02BROY, NFRBROY, IBRESET, KERMIX} These mean: \\hfill\\smallskip {\\sl BROYMIX}: \\hfill\\begin{minipage}[t]{10cm}\nInitial mixing, e.g. $0.1$; \\textbf{default} value is \\defaultvalue{0.5}\n\\end{minipage} {\\sl ECUTBROY:} \\hfill\\begin{minipage}[t]{10cm} Cutoff for Broyden\nmixing. \\defaultvalue{DUAL*ECUT} is the best choice and the \\textbf{default}\n\\end{minipage} {\\sl W02BROY:} \\hfill\\begin{minipage}[t]{10cm} $w_0^2$ parameter of\nJohnson~\\cite{Johnson88}. \\textbf{Default} \\defaultvalue{0.01} \\end{minipage} {\\sl\nNFRBROY:} \\hfill\\begin{minipage}[t]{10cm} Number of Anderson mixing steps done before\nBroyden mixing. \\textbf{Default} is \\defaultvalue{0} \\end{minipage} {\\sl IBRESET:}\n\\hfill\\begin{minipage}[t]{10cm} Number of Broyden vectors. $5$ is usually a good value\nand the default. \\end{minipage} {\\sl KERMIX:} \\hfill\\begin{minipage}[t]{10cm} Kerker\nmixing according to the original deinition of Ref.~\\cite{Kerker}. By default the\nmixing parameter is set to 0. \\end{minipage} You can also specify some parameters\nwith the following syntax: \\textbf{[BROYMIX=}\\textsl{BROYMIX}\\textbf{]}\n\\textbf{[ECUTBROY=}\\textsl{ECUTBROY}\\textbf{]}\n\\textbf{[W02BROY=}\\textsl{W02BROY}\\textbf{]}\n\\textbf{[NFRBROY=}\\textsl{NFRBROY}\\textbf{]}\n\\textbf{[IBRESET=}\\textsl{IBRESET}\\textbf{]}\n\\textbf{[KERMIX=}\\textsl{KERMIX}\\textbf{]} Finally, you can use the keyword {\\bf\nDEFAULT} to use the default values.",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_HISTORY",
+ "description": "writes a history of the function value and parameters",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BROYDEN_MIXING_options",
- "description": "The options given for keyword BROYDEN_MIXING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267082,29 +266878,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_BROYDEN_MIXING_parameters",
- "description": "The parameters for keyword BROYDEN_MIXING.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CAYLEY",
- "description": "Used to propagate the Kohn-Sham orbitals in \\refkeyword{MOLECULAR DYNAMICS} EH and \\refkeyword{PROPAGATION SPECTRA}. At present is the only propagation scheme availabe.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CAYLEY_options",
- "description": "The options given for keyword CAYLEY.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267113,10 +266900,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CAYLEY_parameters",
- "description": "The parameters for keyword CAYLEY.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_HISTORY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267127,17 +266926,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
+ "m_parent_index": 992,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CDFT",
- "description": "The main switch for constrained DFT. Parameters $N_\\text{c}$, $V_\\text{init}$, and MAXSTEP are read from the next line. {\\bf NEWTON}, {\\bf DEKKER} (\\defaultvalue{off})\nare switches to enable either the Newton or the Dekker optimisation scheme for the\nconstraint. If neither of those are set a simple gradient scheme is used. {\\bf SPIN}\n(\\defaultvalue{off}) if activated the constraint will act on the spin density instead\nof the charge density. This may help against excessive spin contamination. {\\bf ALL}\n(\\defaultvalue{off}) activates dual spin and charge constraint, all inputs for\n$N_\\text{c}$ and $V_\\text{init}$ have to be given twice (first for charge then for\nspin) {\\bf PCGFI} (\\defaultvalue{off}) instructs CPMD to do PCG for the first V\noptimisation cycle regardles of the choice of optimiser. {\\bf RESWF}\n(\\defaultvalue{off}) if activated this switch re-initialises the wavefunction after\neach $V$ optimisation step. This is useful if the wavefunction convergence between the\noptimisation steps is slow. Usage in conjunction with \\refkeyword{INITIALIZE\nWAVEFUNCTION} RANDOM may help. {\\bf NOCCOR} (\\defaultvalue{off}) if activated this\nswitch turns off cutoff correction for the forces. {\\bf HDA} (\\defaultvalue{off}) if\nactivated this switch turns on the calculation of the transition matrix element\nbetween the constrained states given by $N_\\text{c}$ and $\\hat{N}_\\text{c}$ which is\nthen read from the second line. For this keyword to take effect the\n\\refkeyword{OPTIMIZE WAVEFUNCTION} option has to be activated. Sub-options of {\\bf\nHDA} {\\bf AUTO} (\\defaultvalue{off}) if activated this switch lets CPMD choose the\nconstraint values for the transition matrix calculation. $N_\\text{c}$ is chosen from\nthe initial charge distribution and $\\hat{N}_\\text{c}=-N_\\text{c}$. It might be a good\nidea to use \\refkeyword{INITIALIZE WAVEFUNCTION} ATOMS and \\refkeyword{ATOMIC CHARGES}\n(\\&ATOM section) so that CPMD initialises the wavefunction with the desired pseudo\nwavefunction. {\\bf PHIOUT} (\\defaultvalue{off}) if activated this switch tells CPMD to\nwrite out the overlap matrices $\\Phi_\\text{AA},\\Phi_\\text{BB},\\Phi_\\text{AB},$ and\n$\\Phi_\\text{BA}$ to the file PHI\\_MAT. {\\bf PROJECT} (\\defaultvalue{off}) if activated\nthis switch lets CPMD read in two reference states from RESTART.REF1 and RESTART.REF2\nafter the actual HDA calculation in order to project the two constrained states on\nthem and thus calculate the diabatic transition matrix element in an orthogonalised\n``dressed'' basis. If CDFT is activated the program writes the current $V$ value to\nCDFT\\_RESTART everytime the RESTART file is written.",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_RESTART",
+ "description": "writes an input file that can be used to restart",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CDFT_options",
- "description": "The options given for keyword CDFT.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267148,29 +266947,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CDFT_parameters",
- "description": "The parameters for keyword CDFT.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_BACKUP_COPIES",
+ "description": "Specifies the maximum index of backup copies.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 27,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CENTER_MOLECULE",
- "description": "The center of mass is moved/not moved to the center of the computational box in a calculation with the cluster option. This is only done when the coordinates are read\nfrom the input file.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CENTER_MOLECULE_options",
- "description": "The options given for keyword CENTER_MOLECULE.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267179,31 +266969,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CENTER_MOLECULE_parameters",
- "description": "The parameters for keyword CENTER_MOLECULE.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 28,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CHECK_MEMORY",
- "description": "Check sanity of all dynamically allocated arrays whenever a change in the allocation is done. By default memory is checked only at break points.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CHECK_MEMORY_options",
- "description": "The options given for keyword CHECK_MEMORY.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267212,10 +266993,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CHECK_MEMORY_parameters",
- "description": "The parameters for keyword CHECK_MEMORY.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RESTART_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267226,17 +267007,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 29,
+ "m_parent_index": 993,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CLASSTRESS",
- "description": "Not documented.",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_VARIABLE",
+ "description": "Defines initial values for variables and their labels",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CLASSTRESS_options",
- "description": "The options given for keyword CLASSTRESS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_VARIABLE_FIXED",
+ "description": "Is this variable fixed or should it be optimized.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267247,8 +267028,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CLASSTRESS_parameters",
- "description": "The parameters for keyword CLASSTRESS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_VARIABLE_LABEL",
+ "description": "The label used in the input file, i.e. ${LABEL} will be replaced by the VALUE\nspecified.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_VARIABLE_VALUE",
+ "description": "Initial value of the variable",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267259,17 +267052,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 30,
+ "m_parent_index": 994,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CMASS",
- "description": "The fictitious mass of the cell in atomic units is read from the next line. \\textbf{Default} value is \\defaultvalue{200}",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT",
+ "description": "describes an input optimization job, in which parameters in input files get optimized.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CMASS_options",
- "description": "The options given for keyword CMASS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_ACCURACY",
+ "description": "Final accuracy requested in optimization (RHOEND)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267280,29 +267073,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CMASS_parameters",
- "description": "The parameters for keyword CMASS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_ITER_START_VAL",
+ "description": "Used for restarting, starting value of the iteration",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 31,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_COMBINE_SYSTEMS",
- "description": "Read in two wavefunctions from RESTART.R1 and RESTART.R2 and combine them into RESTART.1 which can then be used in an FODFT calculations. The option NONORTH disables\northogonalisation of the combined WF's. Parameters NTOT1, NTOT2, NSUP1, NSUP2 are read\nfrom the next line. NTOT1/NTOT2 total number of electrons in state 1/2 (mandatory).\nNSUP1/NSUP2 number of alpha electrons in state 1/2 (only LSD). If the option REFLECT\nis given a fifth parameter (CM\\_DIR) is read and the WF given in RESTART.R2 will be\neither mirrored through the centre of the box (CM\\_DIR=0), mirrored through the\ncentral yz-plane of the box (CM\\_DIR=1) or if CM\\_DIR=4 mirrored through the central\nyz-plane and translated in x direction by CM\\_DR (sixth parameter to be read). If the\noption SAB is set, write out the overlap matrix element between orbitals K and L.\nParameters K and L are read from the next line. After combining the wavefunctions CPMD\nwill exit. For this option to work the RESTART option and \\refkeyword{OPTIMIZE\nWAVEFUNCTION} have to be activated.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_COMBINE_SYSTEMS_options",
- "description": "The options given for keyword COMBINE_SYSTEMS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_MAX_FUN",
+ "description": "Maximum number of function evaluations",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267311,31 +267095,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_COMBINE_SYSTEMS_parameters",
- "description": "The parameters for keyword COMBINE_SYSTEMS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_METHOD",
+ "description": "What kind of input optimization to perform.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 32,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_COMPRESS",
- "description": "Write the wavefunctions with nn bytes precision to the restart file. Possible choices are \\texttt{WRITE32}, \\texttt{WRITE16}, \\texttt{WRITE8} and \\texttt{WRITEAO}.\n\\texttt{WRITE32} corresponds to the compress option in older versions.\n\\texttt{WRITEAO} stores the wavefunction as a projection on atomic basis sets. The\natomic basis set can be specified in the section \\&BASIS \\ldots \\&END. If this input\nsection is missing a default basis from Slater type orbitals is constructed. See\nsection~\\ref{input:basis} for more details.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_COMPRESS_options",
- "description": "The options given for keyword COMPRESS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_RANDOMIZE_VARIABLES",
+ "description": "Percentage randomization of the free variables applied initially",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267344,31 +267119,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_COMPRESS_parameters",
- "description": "The parameters for keyword COMPRESS.",
+ "name": "x_cp2k_input_OPTIMIZE_INPUT_STEP_SIZE",
+ "description": "Initial step size for search algorithm (RHOBEG)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_FORCE_MATCHING",
+ "sub_section": "/packages/30/section_definitions/990",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_HISTORY",
+ "sub_section": "/packages/30/section_definitions/991",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_RESTART",
+ "sub_section": "/packages/30/section_definitions/992",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT_VARIABLE",
+ "sub_section": "/packages/30/section_definitions/993",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 33,
+ "m_parent_index": 995,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS",
- "description": "For the electrons, the keyword is equivalent to \\refkeyword{PCG}. The \\texttt{NOPRECONDITIONING} parameter only applies for electrons. For the ions the\nconjugate gradients scheme is used to relax the atomic positions.",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_HISTORY",
+ "description": "Section controling the history of visited minima and how minima are recognized at a later point.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CONJUGATE_GRADIENTS_options",
- "description": "The options given for keyword CONJUGATE_GRADIENTS.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_HISTORY_ENERGY_PRECISION",
+ "description": "If the difference of two energies is below this threshold they are considert\nequal.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267379,8 +267188,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CONJUGATE_GRADIENTS_parameters",
- "description": "The parameters for keyword CONJUGATE_GRADIENTS.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_HISTORY_FINGERPRINT_PRECISION",
+ "description": "If the euclidean distance of two fingerprints is below this threshold, they are\nconsidert equal.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267391,17 +267200,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 34,
+ "m_parent_index": 996,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CONVERGENCE",
- "description": "The adaptive convergence criteria for the wavefunction during a geometry optimization are specified. For more informations, see~\\cite{LSCAL}. The ratio {\\sl TOLAD} between\nthe smallest maximum component of the nuclear gradient reached so far and the maximum\nallowed component of the electronic {\\bf gradient} is specified with {\\bf CONVERGENCE\nADAPT}. This criterion is switched off once the value {\\sl TOLOG} given with {\\bf\nCONVERGENCE ORBITALS} is reached. By default, the adaptive gradient criterion is not\nactive. A reasonable value for the parameter {\\sl TOLAD} is 0.02.\n\nIf the parameter {\\sl TOLENE} is given with {\\bf CONVERGENCE ENERGY}, in addition to\nthe gradient criterion for the wavefunction, the energy change between two\nwavefunction optimization cycles must be smaller than the energy change of the last\naccepted geometry change multiplied by {\\sl TOLENE} for the wavefunction to be\nconsidered converged. By default, the adaptive energy criterion is not active. It is\nparticularly useful for {\\bf transition state search} with P-RFO, where the trust\nradius is based on the quality of energy prediction. A reasonable value for {\\sl\nTOLENE} is 0.05.\n\nTo save CPU time, the gradient on the ions is only calculated if the wavefunction is\nalmost converged. The parameter {\\sl TOLFOR} given with {\\bf CONVERGENCE CALFOR} is\nthe ratio between the convergence criteria for the wavefunction and the criteria\nwhether the gradient on the ions is to be calculated. \\textbf{Default} value for {\\sl\nTOLFOR} is \\defaultvalue{3.0}.\n\nIf the wavefunction is very slowly converging during a geometry optimization, a small\nnuclear displacement can help. The parameter {\\sl NSTCNV} is given with {\\bf\nCONVERGENCE RELAX}. Every {\\sl NSTCNV} wavefunction optimization cycles, the\nconvergence criteria for the wavefunction are relaxed by a factor of two. A geometry\noptimization step resets the criteria to the unrelaxed values. By default, the\ncriteria for wavefunction convergence are never relaxed.\n\nWhen starting a geometry optimization from an unconverged wavefunction, the nuclear\ngradient and therefore the adaptive tolerance of the electronic gradient is not known.\nTo avoid the {\\bf full convergence} criterion to be applied at the beginning, a\nconvergence criterion for the wavefunction of the initial geometry can be supplied\nwith {\\bf CONVERGENCE INITIAL}. By default, the initial convergence criterion is equal\nto the full convergence criterion.",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY",
+ "description": "Printkey to controll the writting of the minima trajectory. This trajectory contains all encountered local minima.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CONVERGENCE_options",
- "description": "The options given for keyword CONVERGENCE.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267412,29 +267221,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CONVERGENCE_parameters",
- "description": "The parameters for keyword CONVERGENCE.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 35,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_CZONES",
- "description": "Activates convergence zones for the wavefunction during the \\refkeyword{CDFT} constraint minimisation. If SET is set the parameters CZONE1, CZONE2, and CZONE3 are\nread from the next line and CZLIMIT1 and CZLIMIT2 from the line after. CZONE1\n\\defaultvalue{$10^{-3}$},CZONE2 \\defaultvalue{$10^{-4}$},CZONE3\n\\defaultvalue{$10^{-5}$} $\\in \\mathbb{R}_+$ are the orbital convergences in zones 1-3,\nrespectively. CZLIMIT1 \\defaultvalue{0.3}, CZLIMIT2 \\defaultvalue{0.1} $\\in\n\\mathbb{R}_+$ define the boundaries between zone 1-2 and 2-3, respectively.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CZONES_options",
- "description": "The options given for keyword CZONES.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267443,31 +267243,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CZONES_parameters",
- "description": "The parameters for keyword CZONES.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 36,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DAMPING",
- "description": "Add a damping factor $f_{damp}(x) = - \\gamma \\cdot v(x)$ to the ionic, electronic, or cell forces in every time step. The scaling factor $\\gamma$ is read from the next\nline. Useful values depend on the employed masses are generally in the range $5.0 \\to\n50.0$. Damping can be used as a more efficient alternative to \\refkeyword{ANNEALING}\nfor wavefunction, geometry or cell optimization (and particularly combinations\nthereof) of systems where the faster methods (e.g. \\refkeyword{ODIIS},\n\\refkeyword{PCG}, \\refkeyword{LBFGS}, \\refkeyword{GDIIS}) fail to converge or may\nconverge to the wrong state.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAMPING_options",
- "description": "The options given for keyword DAMPING.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267476,10 +267267,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAMPING_parameters",
- "description": "The parameters for keyword DAMPING.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267490,17 +267281,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 37,
+ "m_parent_index": 997,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION",
- "description": "Use Davidson diagonalization scheme.\\cite{davidson75}",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING",
+ "description": "Section controls Minima Crawling run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAVIDSON_DIAGONALIZATION_options",
- "description": "The options given for keyword DAVIDSON_DIAGONALIZATION.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_ESCAPE_HISTORY_LENGTH",
+ "description": "Number of escapes averaged for scoring of minima.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267511,29 +267302,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAVIDSON_DIAGONALIZATION_parameters",
- "description": "The parameters for keyword DAVIDSON_DIAGONALIZATION.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_INIT_WIDTH",
+ "description": "Initial width of temperature distribution.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 38,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER",
- "description": "This keyword controls the Davidson diagonalization routine used to determine the Kohn- Sham energies.\n\nThe maximum number of additional vectors to construct the Davidson matrix, the\nconvergence criterion and the maximum number of steps are read from the next line.\n\n\\textbf{Defaults} are \\defaultvalue{10$^{-5}$} and the same number as states to be\noptimized. If the system has 20 occupied states and you ask for 5 unoccupied states,\nthe default number of additional vectors is 25. By using less than 25 some memory can\nbe saved but convergence might be somewhat slower.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAVIDSON_PARAMETER_options",
- "description": "The options given for keyword DAVIDSON_PARAMETER.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_UPDATE_HEIGHT",
+ "description": "Height of gaussian used to update temperature distribution.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267542,31 +267324,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAVIDSON_PARAMETER_parameters",
- "description": "The parameters for keyword DAVIDSON_PARAMETER.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_UPDATE_WIDTH",
+ "description": "Width of gaussian used to update temperature distribution.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 39,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DEBUG_CODE",
- "description": "Very verbose output concerning subroutine calls for debugging purpose.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_CODE_options",
- "description": "The options given for keyword DEBUG_CODE.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPERATURE_INIT",
+ "description": "Initial temperature in Kelvin",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267575,31 +267348,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_CODE_parameters",
- "description": "The parameters for keyword DEBUG_CODE.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPSTEP_BASE",
+ "description": "Base used to calculate temperature steps base**n",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 40,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DEBUG_FILEOPEN",
- "description": "Very verbose output concerning opening files for debugging purpose.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_FILEOPEN_options",
- "description": "The options given for keyword DEBUG_FILEOPEN.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_TEMPSTEP_MAX",
+ "description": "Maximum number of temperature steps.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267608,31 +267372,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_FILEOPEN_parameters",
- "description": "The parameters for keyword DEBUG_FILEOPEN.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_WORKER_PER_MINIMA",
+ "description": "Maximum number of active workers per Minima.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING_MINIMA_TRAJECTORY",
+ "sub_section": "/packages/30/section_definitions/996",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 41,
+ "m_parent_index": 998,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DEBUG_FORCES",
- "description": "Very verbose output concerning the calculation of each contribution to the forces for debugging purpose.",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING",
+ "description": "Section controlling the Minima Hopping method.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_FORCES_options",
- "description": "The options given for keyword DEBUG_FORCES.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_ALPHA_1",
+ "description": "Factor used to decrease acceptance energy, when minima was accepted, should be\nsmaller than 1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267643,29 +267417,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_FORCES_parameters",
- "description": "The parameters for keyword DEBUG_FORCES.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_ALPHA_2",
+ "description": "Factor used to increase acceptance energy, when minima was rejected, should be\nlarger than 1.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 42,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DEBUG_MEMORY",
- "description": "Very verbose output concerning memory for debugging purpose.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_MEMORY_options",
- "description": "The options given for keyword DEBUG_MEMORY.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_BETA_1",
+ "description": "Factor used to increase temperature when escape failed, should be larger than 1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267674,31 +267439,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_MEMORY_parameters",
- "description": "The parameters for keyword DEBUG_MEMORY.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_BETA_2",
+ "description": "Factor used to increase temperature when escape found known minima, should be\nlarger than 1.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 43,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DEBUG_NOACC",
- "description": "Do not read/write accumulator information from/to the \\refkeyword{RESTART} file. This avoids putting timing information to the restart and makes restart files identical for\notherwise identical runs.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_NOACC_options",
- "description": "The options given for keyword DEBUG_NOACC.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_BETA_3",
+ "description": "Factor used to decrease temperature when escape succeeded, should be smaller than\n1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267707,31 +267463,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_NOACC_parameters",
- "description": "The parameters for keyword DEBUG_NOACC.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_E_ACCEPT_INIT",
+ "description": "Initial value of acceptance energy",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 44,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DIIS_MIXING",
- "description": "Use the direct inversion iterative scheme to mix density. Read in the next line the number of previous densities (NRDIIS) for the mixing\n(however not useful).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DIIS_MIXING_options",
- "description": "The options given for keyword DIIS_MIXING.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_SHARE_HISTORY",
+ "description": "If set all worker will use a single share history of visited minima.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267740,10 +267487,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DIIS_MIXING_parameters",
- "description": "The parameters for keyword DIIS_MIXING.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING_TEMPERATURE_INIT",
+ "description": "Initially temperature in Kelvin",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267754,17 +267501,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 45,
+ "m_parent_index": 999,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS",
- "description": "Calculate the dipole moment~\\cite{vdb_berry,resta} every {\\sl NSTEP} iteration in MD. {\\sl NSTEP} is read from the next line if the keyword SAMPLE is present.\n\n{\\bf Default} is {\\bf every} time step.\n\nThe keyword {\\bf Wannier} allows the calculation of optimally localized Wannier\nfunctions\\cite{Marzari97,PSil99,berghold}. The procedure used is equivalent (for\nsingle k-point) to Boys localization. The produced output is IONS+CENTERS.xyz,\nIONS+CENTERS, DIPOLE, WANNIER\\_CENTER and WANNIER\\_DOS. The localization procedure is\ncontrolled by the following keywords.",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY",
+ "description": "Printkey to controll the writting of the progress trajectory. This trajectory contains the minima, which are lower in energy than the by then lowerest.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DIPOLE_DYNAMICS_options",
- "description": "The options given for keyword DIPOLE_DYNAMICS.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267775,29 +267522,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DIPOLE_DYNAMICS_parameters",
- "description": "The parameters for keyword DIPOLE_DYNAMICS.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 46,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DISTRIBUTE_FNL",
- "description": "The array \\texttt{FNL} is distributed in parallel runs.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DISTRIBUTE_FNL_options",
- "description": "The options given for keyword DISTRIBUTE_FNL.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267806,31 +267544,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DISTRIBUTE_FNL_parameters",
- "description": "The parameters for keyword DISTRIBUTE_FNL.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 47,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_DISTRIBUTED_LINALG",
- "description": "Perform linear algebra calculations using distributed memory algorithms. Setting this option ON will also enable (distributed) initialization from atomic wavefunctions\nusing a parallel Lanczos algorithm \\cite{distrib.lanczos.07}. Note that distributed\ninitialization is not available with {\\bf KPOINTS} calculations. In this case,\ninitialization from atomic wavefunctions will involve replicated calculations. When\nsetting {\\bf LINALG ON} the keyword \\refkeyword{BLOCKSIZE STATES} becomes relevant\n(see entry). The number of \\refkeyword{BLOCKSIZE STATES} must be an {\\bf exact\ndivisor} of the number of \\refkeyword{STATES}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DISTRIBUTED_LINALG_options",
- "description": "The options given for keyword DISTRIBUTED_LINALG.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267839,10 +267568,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DISTRIBUTED_LINALG_parameters",
- "description": "The parameters for keyword DISTRIBUTED_LINALG.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY_UNIT",
+ "description": "Specify the unit of measurement for the quantity in output. All available CP2K\nunits can be used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267853,17 +267582,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 48,
+ "m_parent_index": 1000,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ELECTRONIC_SPECTRA",
- "description": "Perform a TDDFT calculation~\\cite{tddft_all,tddft_pw} to determine the electronic spectra. See below under \\referto{sec:ElectronicSpectra}{Electronic Spectra} and under\nthe other keywords for the input sections \\referto{inputkw:linres}{\\&LINRES} and\n\\referto{inputkw:tddft}{\\&TDDFT} for further options.",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT",
+ "description": "Section to control global geometry optimizations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELECTRONIC_SPECTRA_options",
- "description": "The options given for keyword ELECTRONIC_SPECTRA.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_BUMP_STEPS_DOWNWARDS",
+ "description": "Number of MD steps with potential energy decreases required for a bump.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267874,29 +267603,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELECTRONIC_SPECTRA_parameters",
- "description": "The parameters for keyword ELECTRONIC_SPECTRA.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_BUMP_STEPS_UPWARDS",
+ "description": "Number of MD steps with potential energy increases required for a bump.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 49,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ELECTROSTATIC_POTENTIAL",
- "description": "Store the electrostatic potential on file. The resulting file is written in platform specific binary format. You can use the cpmd2cube tool to convert it into a Gaussian\ncube file for visualization. Note that this flag automatically activates the\n\\refkeyword{RHOOUT} flag as well. With the optional keyword {\\bf SAMPLE} the file\nwill be written every {\\em nrhoout} steps during an MD trajectory. The corresponding\ntime step number will be appended to the filename.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_options",
- "description": "The options given for keyword ELECTROSTATIC_POTENTIAL.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_E_TARGET",
+ "description": "Target Energy, the optimization will quit once a lower potential energy is\nreached.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267905,31 +267625,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_parameters",
- "description": "The parameters for keyword ELECTROSTATIC_POTENTIAL.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_FRAGMENTATION_THRESHOLD",
+ "description": "Threshold for atom distance used for detecting fragmentation of clusters.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 50,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ELF",
- "description": "Store the total valence density and the valence electron localization function ELF~\\cite{Becke90,silsav,marx-savin-97,homeofelf} on files. The default smoothing\nparameters for ELF can be changed optionally when specifying in addition the PARAMETER\nkeyword. Then the two parameters ``elfcut'' and ``elfeps'' are read from the next\nline. The particular form of ELF that is implemented is defined in the header of the\nsubroutine elf.F. Note 1: it is a {\\em very} good idea to increase the planewave\ncutoff and then specify ``elfcut''~$=0.0$ and ``elfeps''~$=0.0$ if you want to obtain\na smooth ELF for a given nuclear configuration. In the case of a spin--polarized (i.e.\nspin unrestricted) DFT calculation (see keyword \\refkeyword{LSD}) in addition the spin\n--polarized average of ELF as well as the separate $\\alpha$-- and $\\beta$--orbital\nparts are written to the files LSD\\_ELF, ELF\\_ALPHA and ELF\\_BETA, respectively; see\nRef.~\\cite{Kohut96} for definitions and further infos. Note 2: ELF does not make much\nsense when using Vanderbilt's ultra-soft pseudopotentials!",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELF_options",
- "description": "The options given for keyword ELF.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_MD_BUMPS_MAX",
+ "description": "Number of bumps in potential energy after which MD runs ends.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267938,31 +267649,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELF_parameters",
- "description": "The parameters for keyword ELF.",
+ "name": "x_cp2k_input_SWARM_GLOBAL_OPT_METHOD",
+ "description": "Methods to use for optimization.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_HISTORY",
+ "sub_section": "/packages/30/section_definitions/995",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_CRAWLING",
+ "sub_section": "/packages/30/section_definitions/997",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING",
+ "sub_section": "/packages/30/section_definitions/998",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY",
+ "sub_section": "/packages/30/section_definitions/999",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 51,
+ "m_parent_index": 1001,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_EMASS",
- "description": "The fictitious electron mass in atomic units is read from the next line. {\\bf Default} is {\\bf 400 a.u.}.",
+ "name": "x_cp2k_section_input_SWARM",
+ "description": "Section to control swarm runs. The swarm framework provides a common ground for master/worker algorithms.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EMASS_options",
- "description": "The options given for keyword EMASS.",
+ "name": "x_cp2k_input_SWARM_BEHAVIOR",
+ "description": "Which behaviour should control the swarm.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -267973,29 +267718,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EMASS_parameters",
- "description": "The parameters for keyword EMASS.",
+ "name": "x_cp2k_input_SWARM_MAX_ITER",
+ "description": "The maximum number iterations the master should perform",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 52,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ENERGYBANDS",
- "description": "Write the band energies (eigenvalues) for k points in the file ENERGYBANDS.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ENERGYBANDS_options",
- "description": "The options given for keyword ENERGYBANDS.",
+ "name": "x_cp2k_input_SWARM_NUMBER_OF_WORKERS",
+ "description": "Number of workers used for swarm.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268004,31 +267740,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ENERGYBANDS_parameters",
- "description": "The parameters for keyword ENERGYBANDS.",
+ "name": "x_cp2k_input_SWARM_REPLAY_COMMUNICATION_LOG",
+ "description": "Filename of communication log of previous run. Use this to restart a swarm.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT",
+ "sub_section": "/packages/30/section_definitions/1000",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 53,
+ "m_parent_index": 1002,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_EXTERNAL_POTENTIAL",
- "description": "Read an external potential from file. With ADD specified, its effects is added to the forces acting on the ions.",
+ "name": "x_cp2k_section_input_TEST_CP_DBCSR",
+ "description": "Benchmark and test the cp_dbcsr routines",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTERNAL_POTENTIAL_options",
- "description": "The options given for keyword EXTERNAL_POTENTIAL.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_ALPHA",
+ "description": "Multiplication factor",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268039,29 +267785,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTERNAL_POTENTIAL_parameters",
- "description": "The parameters for keyword EXTERNAL_POTENTIAL.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_ALWAYS_CHECKSUM",
+ "description": "perform a checksum after each multiplication",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 54,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_EXTRAPOLATE_CONSTRAINT",
- "description": "In a CDFT MD run extrapolate the next value for $V$ using a Lagrange polynomial. The order $k$ of the polynomial is read from the next line. { \\bf Default} is\n\\defaultvalue{k=5}, but it pays off to use the orderfinder.py python script on the\nENERGIES file of a former run to estimate the optimal extrapolation order\n$k_\\text{opt}$.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_options",
- "description": "The options given for keyword EXTRAPOLATE_CONSTRAINT.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_ASPARSITY",
+ "description": "Sparsity of A matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268070,31 +267807,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_parameters",
- "description": "The parameters for keyword EXTRAPOLATE_CONSTRAINT.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_ATYPE",
+ "description": "Matrix A type",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 55,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_EXTRAPOLATE_WFN",
- "description": "Read the number of wavefunctions to retain from the next line. These wavefunctions are used to extrapolate the initial guess wavefunction in Born-Oppenheimer MD. This\ncan help to speed up BO-MD runs significantly by reducing the number of wavefunction\noptimization steps needed through two effects: the initial guess wavefunction is much\nimproved and also you do not need to converge as tightly to conserve energy. BO-MD\nwithout needs CONVERGENCE ORBITALS to be set to 1.0e-7 or smaller to maintain good\nenergy conservation. With the additional keyword {\\bf STORE} the wavefunction history\nis also written to restart files. See \\refkeyword{RESTART} for how to read it back.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTRAPOLATE_WFN_options",
- "description": "The options given for keyword EXTRAPOLATE_WFN.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_BETA",
+ "description": "Product premultiplication factor",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268103,31 +267831,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTRAPOLATE_WFN_parameters",
- "description": "The parameters for keyword EXTRAPOLATE_WFN.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_BS_K",
+ "description": "Block sizes of inner dimension",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 56,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FFTW_WISDOM",
- "description": "Controls the use of the ``wisdom'' facility when using FFTW or compatible libraries. When enabled, CPMD will switch to using the ``measure'' mode, which enables searching\nfor additional runtime optimizations of the FFT. The resulting parameters will be\nwritten to a file called {\\sl FFTW\\_WISDOM} and re-read on subsequent runs. The\nparameters in the file are machine specific and when moving a job to a different\nmachine, the file should be deleted. The use of fftw wisdom incurs additional\noverhead and thus may lead to slower execution. It is recommended to stick with the\ndefault settings unless you know what you are doing.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FFTW_WISDOM_options",
- "description": "The options given for keyword FFTW_WISDOM.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_BS_M",
+ "description": "Row block sizes of C",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268136,31 +267855,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FFTW_WISDOM_parameters",
- "description": "The parameters for keyword FFTW_WISDOM.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_BS_N",
+ "description": "Column block sizes of C",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 57,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FILE_FUSION",
- "description": "Reads in two separate \\refkeyword{RESTART} files for ground state and \\refkeyword{ROKS} excited state and writes them into a single restart file. Required\nto start \\refkeyword{SURFACE HOPPING} calculations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FILE_FUSION_options",
- "description": "The options given for keyword FILE_FUSION.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_BSPARSITY",
+ "description": "Sparsity of B matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268169,31 +267879,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FILE_FUSION_parameters",
- "description": "The parameters for keyword FILE_FUSION.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_BTYPE",
+ "description": "Matrix B type",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 58,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FILEPATH",
- "description": "The path to the files written by CPMD (RESTART.x, MOVIE, ENERGIES, DENSITY.x etc.) is read from the next line. This overwrites the value given in the environment variable\n{\\bf CPMD\\_FILEPATH}. {\\bf Default} is the {\\bf current directory}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FILEPATH_options",
- "description": "The options given for keyword FILEPATH.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_CSPARSITY",
+ "description": "Sparsity of C matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268202,31 +267903,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FILEPATH_parameters",
- "description": "The parameters for keyword FILEPATH.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_CTYPE",
+ "description": "Matrix C type",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 59,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FINITE_DIFFERENCES",
- "description": "The step length in a finite difference run for vibrational frequencies ({VIBRATIONAL ANALYSIS} keywords) is read from the next line. With the keywords {\\bf COORD=}{\\sl\ncoord\\_fdiff(1..3)} and {\\bf RADIUS=}{\\sl radius} put in the same line as the step\nlength, you can specify a sphere in order to calculate the finite differences only for\nthe atoms inside it. The sphere is centered on the position {\\sl coord\\_fdiff(1..3)}\nwith a radius {\\sl radius} (useful for a point defect). \\textbf{NOTE:} The the step\nlength for the finite difference is \\textbf{always} in Bohr (default is 1.0d-2 a.u.).\nThe (optional) coordinates of the center and the radius are read in either Angstrom or\nBohr, depending on whether the \\refkeyword{ANGSTROM} keyword is specified or not.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FINITE_DIFFERENCES_options",
- "description": "The options given for keyword FINITE_DIFFERENCES.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_DATA_TYPE",
+ "description": "Data type of the matrices",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268235,31 +267927,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FINITE_DIFFERENCES_parameters",
- "description": "The parameters for keyword FINITE_DIFFERENCES.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_FILTER_EPS",
+ "description": "Threshold for on-the-fly and final filtering.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 60,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FIXRHO_UPWFN",
- "description": "Wavefunctions optimization with the method of direct inversion of the iterative subspace (DIIS), performed without updating the charge density at each step. When the\norbital energy gradients are below the given tolerance or when the maximum number of\niterations is reached, the KS energies and the occupation numbers are calculated, the\ndensity is updated, and a new wavefunction optimization is started. The variations of\nthe density coefficients are used as convergence criterium. The default electron\ntemperature is 1000 K and 4 unoccupied states are added. Implemented also for\nk-points. Only one sub-option is allowed per line and the respective parameter is read\nfrom the next line. The parameters mean: \\hfill\\smallskip{\\sl VECT}:\n\\hfill\\begin{minipage}[t]{10cm} The number of DIIS vectors is read from the next line.\n(ODIIS with 4 vectors is the default). \\end{minipage}\\hfill {\\sl LOOP:}\n\\hfill\\begin{minipage}[t]{10cm} the minimum and maximum number of DIIS iterations per\neach wfn optimization is read from the following line. Default values are 4 and 20.\n\\end{minipage}\\hfill {\\sl WFTOL:} \\hfill\\begin{minipage}[t]{10cm} The convergence\ntolerance for the wfn optimization during the ODIIS is read from the following line.\nThe default value is $10^{-7}$. The program adjusts this criterion automatically,\ndepending on the convergence status of the density. As the density improves (when the\ndensity updates become smaller), also the wavefunction convergence criterion is set to\nits final value. \\end{minipage}\\hfill",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FIXRHO_UPWFN_options",
- "description": "The options given for keyword FIXRHO_UPWFN.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_KEEPSPARSE",
+ "description": "Keep product sparse",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268268,31 +267951,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FIXRHO_UPWFN_parameters",
- "description": "The parameters for keyword FIXRHO_UPWFN.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_K",
+ "description": "Inner dimension M",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 61,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FORCEMATCH",
- "description": "Activates the QM/MM force matching procedure. This keywords requires the presence of a \\&QMMM ... \\&END section with a correspoding \\refkeyword{FORCEMATCH ... END\nFORCEMATCH} block. See sections~\\ref{sec:qmmm} and~\\ref{sec:forcematch-desc} for more\ndetails.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FORCEMATCH_options",
- "description": "The options given for keyword FORCEMATCH.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_M",
+ "description": "Dimension 1 of C",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268301,31 +267975,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FORCEMATCH_parameters",
- "description": "The parameters for keyword FORCEMATCH.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_N_LOOP",
+ "description": "Number of operations being timed (useful for small matrices).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 62,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_FREE_ENERGY_FUNCTIONAL",
- "description": "Calculates the electronic free energy using free energy density functional~\\cite{Alavi94,PSil,mbaops} from DFT at finite temperature. This option\nneeds additional keywords (free energy keywords). By {\\bf default} we use {\\bf Lanczos\ndiagonalization} with {\\bf Trotter factorization} and {\\bf Bogoliubov correction}. If\nthe number of states is not specified, use $N_{electrons}/2+4$.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_options",
- "description": "The options given for keyword FREE_ENERGY_FUNCTIONAL.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_NPROC",
+ "description": "Number of processors to test",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268334,31 +267999,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_parameters",
- "description": "The parameters for keyword FREE_ENERGY_FUNCTIONAL.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_N",
+ "description": "Dimension 2 of C",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 63,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_GDIIS",
- "description": "Use the method of direct inversion in the iterative subspace combined with a quasi- Newton method (using BFGS) for optimization of the ionic\npositions~\\cite{Csaszar84}.%\\cite{Fischer} The number of DIIS vectors is read from the\nnext line. GDIIS with {\\bf 5 vectors} is the {\\bf default} method in optimization\nruns.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_GDIIS_options",
- "description": "The options given for keyword GDIIS.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_TEST_TYPE",
+ "description": "Which part of DBCSR is tested",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268367,10 +268023,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_GDIIS_parameters",
- "description": "The parameters for keyword GDIIS.",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_TRANSA",
+ "description": "Transpose matrix A",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_TEST_CP_DBCSR_TRANSB",
+ "description": "Transpose matrix B",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268381,17 +268049,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 64,
+ "m_parent_index": 1003,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_GSHELL",
- "description": "Write a file {\\bf GSHELL} with the information on the plane waves for further use in S(q) calculations.",
+ "name": "x_cp2k_section_input_TEST_CP_FM_GEMM",
+ "description": "Benchmark and test the cp_fm_gemm routines by multiplying C=A*B",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_GSHELL_options",
- "description": "The options given for keyword GSHELL.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_FORCE_BLOCKSIZE",
+ "description": "Forces the blocksize, even if this implies that a few processes might have no data",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268402,29 +268070,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_GSHELL_parameters",
- "description": "The parameters for keyword GSHELL.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_GRID_2D",
+ "description": "Explicitly set the blacs 2D processor layout. If the product differs from the\nnumber of MPI ranks, it is ignored and a default nearly square layout is used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 65,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_HAMILTONIAN_CUTOFF",
- "description": "The lower cutoff for the diagonal approximation to the Kohn-Sham matrix~\\cite{Tuckerman94} is read from the next line. {\\bf Default} is {\\bf 0.5}\natomic units. For variable cell dynamics only the kinetic energy as calculated for the\nreference cell is used.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_options",
- "description": "The options given for keyword HAMILTONIAN_CUTOFF.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_K",
+ "description": "Dimension 1 of C",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268433,31 +268092,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_parameters",
- "description": "The parameters for keyword HAMILTONIAN_CUTOFF.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_M",
+ "description": "Inner dimension M",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 66,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_HARMONIC_REFERENCE_SYSTEM",
- "description": "Switches harmonic reference system integration~\\cite{Tuckerman94} on/off. The number of shells included in the analytic integration is controlled with the keyword\n\\refkeyword{HAMILTONIAN CUTOFF}. By {\\bf default} this option is switched {\\bf off}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_options",
- "description": "The options given for keyword HARMONIC_REFERENCE_SYSTEM.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_N_LOOP",
+ "description": "Number of cp_fm_gemm operations being timed (useful for small matrices).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268466,31 +268116,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_parameters",
- "description": "The parameters for keyword HARMONIC_REFERENCE_SYSTEM.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_NCOL_BLOCK",
+ "description": "block_size for cols",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 67,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_HESSCORE",
- "description": "Calculates the partial Hessian after relaxation of the enviroment, equivalent to {\\sl NSMAXP=0} ({\\bf PRFO NSMAXP}).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HESSCORE_options",
- "description": "The options given for keyword HESSCORE.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_NROW_BLOCK",
+ "description": "block_size for rows",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268499,31 +268140,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HESSCORE_parameters",
- "description": "The parameters for keyword HESSCORE.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_N",
+ "description": "Dimension 2 of C",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 68,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_HESSIAN",
- "description": "The initial approximate {\\bf Hessian} for a {\\bf geometry optimization} is constructed using empirical rules with the DISCO~\\cite{Fischer92} or Schlegel's~\\cite{Schlegel84}\nparametrization or simply a unit matrix is used. If the option {\\bf PARTIAL} is used\nthe initial approximate Hessian for a geometry optimization is constructed from a\nblock matrix formed of the parametrized Hessian and the partial Hessian (of the\nreaction core). If the reaction core spans the entire system, its Hessian is simply\ncopied. The keywords \\refkeyword{RESTART} PHESS are required.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HESSIAN_options",
- "description": "The options given for keyword HESSIAN.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_ROW_MAJOR",
+ "description": "Use a row major blacs grid",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268532,10 +268164,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HESSIAN_parameters",
- "description": "The parameters for keyword HESSIAN.",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_TRANSA",
+ "description": "Transpose matrix A",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_TEST_CP_FM_GEMM_TRANSB",
+ "description": "Transpose matrix B",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268546,17 +268190,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 69,
+ "m_parent_index": 1004,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_INITIALIZE_WAVEFUNCTION",
- "description": "The initial guess for wavefunction optimization are either random functions or functions derived from the atomic pseudo-wavefunctions. For INITIALIZE WAVEFUNCTION\nATOMS PRIMITIVE, CPMD will use the occupation information given in the \\&BASIS section\nin order to construct a minimum spin multiplicity (i.e. doublet or singlet) initial\nwavefunction from the pseudo atomic orbitals. This option may be helpful to avoid\nexcessive spin contamination in CDFT calculations (together with an already good\ninitial guess for $V$) as it allows a strict initial localisation of excess spins on\nany atom species.\n\n{\\bf Default} is to use the {\\bf atomic pseudo-wavefunctions}.",
+ "name": "x_cp2k_section_input_TEST_EIGENSOLVER",
+ "description": "Benchmark and test the eigensolver routines.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INITIALIZE_WAVEFUNCTION_options",
- "description": "The options given for keyword INITIALIZE_WAVEFUNCTION.",
+ "name": "x_cp2k_input_TEST_EIGENSOLVER_DIAG_METHOD",
+ "description": "Diagonalization strategy",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268567,29 +268211,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INITIALIZE_WAVEFUNCTION_parameters",
- "description": "The parameters for keyword INITIALIZE_WAVEFUNCTION.",
+ "name": "x_cp2k_input_TEST_EIGENSOLVER_EIGENVALUES",
+ "description": "number of eigenvalues to be computed (all=<0)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 70,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_INTERFACE",
- "description": "Use CPMD together with a classical molecular dynamics code. CPMD and the classical MD code are run simultaneously and communicate via a file based protocol. See the file\negointer.F for more details. This needs a specially adapted version of the respective\nclassical MD code. So far, there is an interface\\cite{egoqmmm,gmxqmmm} to the MD\nprograms ego\\cite{ego1,ego2} and Gromacs\\cite{gmx3}. When using the suboption\nPCGFIRST the code will use \\refkeyword{PCG}~MINIMIZE on the very first wavefunction\noptimization and then switch back to DIIS.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INTERFACE_options",
- "description": "The options given for keyword INTERFACE.",
+ "name": "x_cp2k_input_TEST_EIGENSOLVER_INIT_METHOD",
+ "description": "Initialization approach",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268598,10 +268233,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INTERFACE_parameters",
- "description": "The parameters for keyword INTERFACE.",
+ "name": "x_cp2k_input_TEST_EIGENSOLVER_N_LOOP",
+ "description": "Number of operations being timed (useful for small matrices).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_TEST_EIGENSOLVER_N",
+ "description": "Dimension of the square matrix",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268612,17 +268259,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 71,
+ "m_parent_index": 1005,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_INTFILE",
- "description": "This keyword means {\\it Interface File} and allows to select a special file name in the reading and writing stages. The file name (max 40 characters) must be supplied in\nthe next line.",
+ "name": "x_cp2k_section_input_TEST_GRID_INFORMATION",
+ "description": "Controls the printing of information regarding the PW and RS grid structures (ONLY for TEST run).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INTFILE_options",
- "description": "The options given for keyword INTFILE.",
+ "name": "x_cp2k_input_TEST_GRID_INFORMATION_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268633,29 +268280,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INTFILE_parameters",
- "description": "The parameters for keyword INTFILE.",
+ "name": "x_cp2k_input_TEST_GRID_INFORMATION_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 72,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ISOLATED_MOLECULE",
- "description": "Calculate the ionic temperature assuming that the system consists of an isolated molecule or cluster.\n\nNote:\n\nThis keyword affects exclusively the determination of the number of dynamical degrees\nof freedom.\n\nThis keyword does \\textbf{not} activate the 'cluster option' \\refkeyword{SYMMETRY} 0,\nbut it is activated if SYMMETRY 0 is used \\textbf{unless} the keyword\n\\refkeyword{QMMM} is set as well.\n\nIt allows studying an isolated molecule or cluster within periodic boundary\nconditions.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ISOLATED_MOLECULE_options",
- "description": "The options given for keyword ISOLATED_MOLECULE.",
+ "name": "x_cp2k_input_TEST_GRID_INFORMATION_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268664,10 +268302,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ISOLATED_MOLECULE_parameters",
- "description": "The parameters for keyword ISOLATED_MOLECULE.",
+ "name": "x_cp2k_input_TEST_GRID_INFORMATION_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_TEST_GRID_INFORMATION_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268678,17 +268328,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 73,
+ "m_parent_index": 1006,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_KSHAM",
- "description": "Write out the Kohn-Sham Hamiltonian Matrix in the orbital basis given in the RESTART file to KS\\_HAM. For this option to work the \\refkeyword{RESTART} option and\n\\refkeyword{OPTIMIZE WAVEFUNCTION} have to be activated. This option is useful for\nfragment orbital DFT (FODFT) calculations. Orbitals for the output of the FO-DFT\nmatrix element can be given with the option {\\bf STATE}, then indics of the two\norbitals are read from the next line. {\\bf ROUT} controls printing of involved\norbitals.\\\\ {\\bf MATRIX} instructs CPMD to read a transformation matrix from the file\nLOWDIN\\_A to transform the KS-Hamiltonian to the non-orthogonal orbital basis",
+ "name": "x_cp2k_section_input_TEST_PROGRAM_RUN_INFO",
+ "description": "controls the printing of tests output",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_KSHAM_options",
- "description": "The options given for keyword KSHAM.",
+ "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_ADD_LAST",
+ "description": "If the last iteration should be added, and if it should be marked symbolically\n(with lowercase letter l) or with the iteration number. Not every iteration level\nis able to identify the last iteration early enough to be able to output. When\nthis keyword is activated all iteration levels are checked for the last iteration\nstep.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268699,29 +268349,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_KSHAM_parameters",
- "description": "The parameters for keyword KSHAM.",
+ "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_COMMON_ITERATION_LEVELS",
+ "description": "How many iterations levels should be written in the same file (no extra\ninformation about the actual iteration level is written to the file)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 74,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LANCZOS_DIAGONALIZATION",
- "description": "Use {\\bf Lanczos diagonalization} scheme. \\textbf{Default} with \\textbf{free energy functional}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_options",
- "description": "The options given for keyword LANCZOS_DIAGONALIZATION.",
+ "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_FILENAME",
+ "description": "controls part of the filename for output. use __STD_OUT__ (exactly as written\nhere) for the screen or standard logger. use filename to obtain projectname-\nfilename. use ./filename to get filename. A middle name (if present), iteration\nnumbers and extension are always added to the filename. if you want to avoid it\nuse =filename, in this case the filename is always exactly as typed. Please note\nthat this can lead to clashes of filenames.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268730,10 +268371,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_parameters",
- "description": "The parameters for keyword LANCZOS_DIAGONALIZATION.",
+ "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_LOG_PRINT_KEY",
+ "description": "This keywords enables the logger for the print_key (a message is printed on screen\neverytime data, controlled by this print_key, are written)",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_TEST_PROGRAM_RUN_INFO_SECTION_PARAMETERS",
+ "description": "Level starting at which this proprety is printed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268744,17 +268397,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 75,
+ "m_parent_index": 1007,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LANCZOS_PARAMETER",
- "description": "Give four parameters for Lanczos diagonalization in the next line: \\begin{itemize} \\item Maximal number of Lanczos iterations (50 is enough), \\item Maximal number for\nthe Krylov sub-space (8 best value), \\item Blocking dimension ( $\\leq NSTATE$, best in\nrange 20-100) If you put a negative or zero number, this parameter is fixed by the\nprogram in function of the number of states ($(n+1)/(int(n/100+1))$). \\item Tolerance\nfor the accuracy of wavefunctions ($10^{-8}$ otherwise $10^{-12}$ with Trotter\napproximation) \\end{itemize} If n is specified, read $n-1$ lines after the first one,\ncontaining a threshold density and a tolerance. See the hints section\n\\ref{hints:lanczos} for more information.",
+ "name": "x_cp2k_section_input_TEST_PW_TRANSFER",
+ "description": "Benchmark and test the pw_transfer routines.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANCZOS_PARAMETER_options",
- "description": "The options given for keyword LANCZOS_PARAMETER.",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_DEBUG",
+ "description": "Do the FFT in debug mode in all cases",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268765,29 +268418,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANCZOS_PARAMETER_parameters",
- "description": "The parameters for keyword LANCZOS_PARAMETER.",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_GRID",
+ "description": "Specify the number of grid points (not all grid points are allowed)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 76,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LANGEVIN",
- "description": "Use a (generalized) Langevin equation to thermostat the simulation\\cite{Ceriotti10}. By default, the component of the noise parallel to the center of mass velocity is\nremoved at each step of the thermostat. Removal can be disabled by the option {\\sl\nMOVECM}. \\\\\\smallskip {\\sl CUSTOM:} \\hfill\\begin{minipage}[t]{10cm} The {\\bf number of\nadditional momenta} of the generalized Langevin equation {\\sl NS} is read from the\nnext line. The drift matrix (dimension $(NS+1)\\times(NS+1)$) is read from the file\n\\texttt{GLE-A}, which must be in the same directory in which the program is run.\nOptionally, the static covariance for the GLE dynamics can be provided in the file\n\\texttt{GLE-C}, so as to generate {\\bf non-canonical sampling}. A library of GLE\nparameters can be downloaded from\n\\htref{http://gle4md.berlios.de/}{http://gle4md.berlios.de/} \\end{minipage}\n\\smallskip\\\\ A few {\\bf presets} are provided, and are activated by the keywords: {\\sl\nWHITE:} \\hfill\\begin{minipage}[t]{10cm} A simple {\\bf white-noise} Langevin dynamics\nis used. The optimally-sampled frequency {\\sl W0} (in cm$^{-1}$) is read from the next\nline. Note that use of {\\sl LANGEVIN WHITE} in conjunction with {\\sl MOLECULAR\nDYNAMICS CPMD} will most likely cause a large drift of the electronic temperature.\n\\end{minipage} {\\sl OPTIMAL:} \\hfill\\begin{minipage}[t]{10cm} An {\\bf optimal-\nsampling} generalized Langevin dynamics is used. The frequencies in the range from\n$10^{-4}${\\sl W0} up to {\\sl W0} will be sampled efficiently. Note that use of {\\sl\nLANGEVIN OPTIMAL} in conjunction with {\\sl MOLECULAR DYNAMICS CPMD} will cause a large\ndrift of the electronic temperature. This option is suggested for use in Born-\nOppenheimer MD. \\end{minipage} {\\sl CPMD:} \\hfill\\begin{minipage}[t]{10cm} A\ngeneralized Langevin dynamics is used which is designed to work in conjunction with\nCar-Parrinello MD. The highest ionic frequency {\\sl W0} (in cm$^{-1}$) is read from\nthe next line. Ionic frequencies down to $10^{-4}${\\sl W0} will be sampled\nefficiently, but not as much as for the {\\sl OPTIMAL} keyword. \\end{minipage} {\\sl\nSMART:} \\hfill\\begin{minipage}[t]{10cm} A generalized Langevin dynamics that aims to\nbe as efficient as possible on the slowest time scale accessible to a typical ab\ninitio simulation. In practice, vibrations with a time scale which is about 10000 time\nsteps will be sampled optimally, and faster modes will be sampled as efficiently as\npossible without disturbing slower modes. The highest ionic frequency {\\sl W0} (in\ncm$^{-1}$) is read from the next line. Will be about 50\\%{} more efficient than {\\sl\nOPTIMAL} for slow modes, but less efficient for fast vibrations. Use only with Born-\nOppenheimer dynamics. \\end{minipage}",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANGEVIN_options",
- "description": "The options given for keyword LANGEVIN.",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_N_LOOP",
+ "description": "Number of pw_transfers (backward&forward) being timed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268796,31 +268440,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANGEVIN_parameters",
- "description": "The parameters for keyword LANGEVIN.",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID_BLOCKED",
+ "description": "Expert use only, leave the default...Can be used to set the distribution in\ng-space for the pw grids and their FFT.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 77,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LBFGS",
- "description": "Use the limited-memory BFGS method (L-BFGS) for linear scaling {\\bf optimization} of the {\\bf ionic positions}. For more informations, see~\\cite{LSCAL}. The information\nabout the Hessian for the quasi-Newton method employed is derived from the history of\nthe optimization~\\cite{LSCAL,Liu89}. Only one sub-option is allowed per line and the\nrespective parameter is read from the next line. The parameters mean: \\hfill\\smallskip\n{\\sl NREM}: \\hfill\\begin{minipage}[t]{10cm} {\\bf Number} of {\\bf ionic gradients} and\n{\\bf displacements remembered} to approximate the Hessian. The default is either 40 or\nthe number of ionic degrees of freedom, whichever is smaller. Values greater the\nnumber of degrees of freedom are not advisable. \\end{minipage} {\\sl NTRUST:}\n\\hfill\\begin{minipage}[t]{10cm} {\\sl NTRUST=1} switches from a trust radius algorithm\nto a {\\bf line search} algorithm. The default value of 0 ({\\bf trust radius}) is\nrecommended. \\end{minipage} {\\sl NRESTT:} \\hfill\\begin{minipage}[t]{10cm} {\\sl\nNRESTT$>$0} demands a {\\bf periodic reset} of the optimizer every {\\sl NRESTT} steps.\nDefault is 0 (no periodic reset). This option makes only sense if the ionic gradient\nis not accurate. \\end{minipage} {\\sl TRUSTR:} \\hfill\\begin{minipage}[t]{10cm} Maximum\nand initial {\\bf trust radius}. Default is 0.5 atomic units. \\end{minipage} It can be\nuseful to combine these keywords with the keywords \\refkeyword{PRFO},\n\\refkeyword{CONVERGENCE} ADAPT, \\refkeyword{RESTART} LSSTAT, \\refkeyword{PRINT} LSCAL\nON and others.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LBFGS_options",
- "description": "The options given for keyword LBFGS.",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID_LAYOUT_ALL",
+ "description": "loop overal all PW_GRID_LAYOUTs that are compatible with a given number of CPUs",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268829,10 +268464,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LBFGS_parameters",
- "description": "The parameters for keyword LBFGS.",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID_LAYOUT",
+ "description": "Expert use only, leave the default...Can be used to set the distribution for ray-\ndistributed FFT.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_TEST_PW_TRANSFER_PW_GRID",
+ "description": "What kind of PW_GRID should be employed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268843,17 +268490,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 78,
+ "m_parent_index": 1008,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LINEAR_RESPONSE",
- "description": "A perturbation theory calculation is done, according to the (required) further input in the \\&RESP section. In the latter, one of the possible perturbation types (PHONONS,\nLANCZOS, RAMAN, FUKUI, KPERT, NMR, EPR, see section \\ref{sec:resp-section}) can be\nchosen, accompanied by further options.",
+ "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER_RS_GRID",
+ "description": "Set options that influence how the realspace grids are being distributed in parallel runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LINEAR_RESPONSE_options",
- "description": "The options given for keyword LINEAR_RESPONSE.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_DISTRIBUTION_LAYOUT",
+ "description": "Specifies the number of slices in the x, y and z directions.-1 specifies that any\nnumber of slices is OK.If a given distribution can not be satisfied, a replicated\ngrid will result.Also see LOCK_DISTRIBUTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268864,29 +268511,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LINEAR_RESPONSE_parameters",
- "description": "The parameters for keyword LINEAR_RESPONSE.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_DISTRIBUTION_TYPE",
+ "description": "Parallelization strategy.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 79,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LOCAL_SPIN_DENSITY",
- "description": "Use the local spin density approximation. {\\bf Warning:} Not all functionals are implemented for this option.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_options",
- "description": "The options given for keyword LOCAL_SPIN_DENSITY.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_HALO_REDUCTION_FACTOR",
+ "description": "Can be used to reduce the halo of the distributed grid (experimental features).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268895,31 +268533,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_parameters",
- "description": "The parameters for keyword LOCAL_SPIN_DENSITY.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_LOCK_DISTRIBUTION",
+ "description": "Expert use only, only basic QS deals correctly with a non-default value.If the\ndistribution is locked, a grid will have the same distribution asthe next finer\nmultigrid (provided it is distributed).If unlocked, all grids can be distributed\nfreely.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 80,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_LSD",
- "description": "Use the local spin density approximation. {\\bf Warning:} Not all functionals are implemented for this option.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LSD_options",
- "description": "The options given for keyword LSD.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_MAX_DISTRIBUTED_LEVEL",
+ "description": "If the multigrid-level of a grid is larger than the parameter, it will not be\ndistributed in the automatic scheme.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268928,10 +268557,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LSD_parameters",
- "description": "The parameters for keyword LSD.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS_GRID_MEMORY_FACTOR",
+ "description": "A grid will only be distributed if the memory usage for that grid (including halo)\nis smaller than a replicated grid by this parameter.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268942,17 +268571,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 81,
+ "m_parent_index": 1009,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MAXITER",
- "description": "The maximum number of iteration steps for the self-consistency of wavefunctions. Recommended use instead of \\refkeyword{MAXSTEP} for pure wavefunction optimisation.\nThe value is read from the next line. {\\bf Default} is {\\bf 10000} steps.",
+ "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER",
+ "description": "Describes how to benchmark the rs_pw_transfer routines.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXITER_options",
- "description": "The options given for keyword MAXITER.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_GRID",
+ "description": "Specify the number of grid points (not all grid points are allowed)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268963,29 +268592,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXITER_parameters",
- "description": "The parameters for keyword MAXITER.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_HALO_SIZE",
+ "description": "number of grid points of the halo",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 82,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MAXRUNTIME",
- "description": "The maximum RUN TIME (ELAPSED TIME) in seconds to be used is read from the next line. The calculation will stop after the given amount of time. {\\bf Default} is no limit.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXRUNTIME_options",
- "description": "The options given for keyword MAXRUNTIME.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_N_LOOP",
+ "description": "Number of rs_pw_transfers being timed",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -268994,31 +268614,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXRUNTIME_parameters",
- "description": "The parameters for keyword MAXRUNTIME.",
+ "name": "x_cp2k_input_TEST_RS_PW_TRANSFER_RS2PW",
+ "description": "should the direction be rs2pw (pw2rs otherwise)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER_RS_GRID",
+ "sub_section": "/packages/30/section_definitions/1008",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 83,
+ "m_parent_index": 1010,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MAXSTEP",
- "description": "The maximum number of steps for geometry optimization or molecular dynamics to be performed. In the case of pure wavefunction optimisation, this keyword may be used\ninstead of \\refkeyword{MAXITER}. The value is read from the next line. {\\bf Default}\nis {\\bf 10000} steps.",
+ "name": "x_cp2k_section_input_TEST",
+ "description": "Tests to perform on the supported libraries.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXSTEP_options",
- "description": "The options given for keyword MAXSTEP.",
+ "name": "x_cp2k_input_TEST_CLEBSCH_GORDON",
+ "description": "Tests the Clebsch-Gordon Coefficients. Tests are repeated the given number of\ntimes.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269029,29 +268659,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXSTEP_parameters",
- "description": "The parameters for keyword MAXSTEP.",
+ "name": "x_cp2k_input_TEST_COPY",
+ "description": "Tests the performance to copy two vectors.The results of these tests allow to\ndetermine the size of the cache of the CPU. This can be used to optimize the\nperformance of theFFTSG library. Tests are repeated the given number of times.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 84,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MEMORY",
- "description": "Using {\\bf BIG}, the structure factors for the density cutoff are only calculated once and stored for reuse. This option allows for considerable time savings in connection\nwith Vanderbilt pseudopotentials. {\\bf Default} is ({\\bf SMALL}) to {\\bf recalculate}\nthem whenever needed.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MEMORY_options",
- "description": "The options given for keyword MEMORY.",
+ "name": "x_cp2k_input_TEST_DGEMM",
+ "description": "Tests the performance of different kinds of matrix matrix multiply kernels for the\nBLAS INTRINSIC DGEMM. Matrices up to 2**N+1 will be tested.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269060,31 +268681,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MEMORY_parameters",
- "description": "The parameters for keyword MEMORY.",
+ "name": "x_cp2k_input_TEST_ERI",
+ "description": "Tests the performance and correctness of ERI libraries",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 85,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MIRROR",
- "description": "Write the input file to the output.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIRROR_options",
- "description": "The options given for keyword MIRROR.",
+ "name": "x_cp2k_input_TEST_FFT",
+ "description": "Tests the performance of all available FFT libraries for 3D FFTs Tests are\nrepeated the given number of times.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269093,31 +268705,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIRROR_parameters",
- "description": "The parameters for keyword MIRROR.",
+ "name": "x_cp2k_input_TEST_MATMUL",
+ "description": "Tests the performance of different kinds of matrix matrix multiply kernels for the\nF95 INTRINSIC matmul. Matrices up to 2**N+1 will be tested.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 86,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MIXDIIS",
- "description": "Not documented",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIXDIIS_options",
- "description": "The options given for keyword MIXDIIS.",
+ "name": "x_cp2k_input_TEST_MEMORY",
+ "description": "Set the maximum amount of memory allocated for a given test (in bytes)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269126,64 +268729,101 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIXDIIS_parameters",
- "description": "The parameters for keyword MIXDIIS.",
+ "name": "x_cp2k_input_TEST_MPI",
+ "description": "Tests mpi, quickly adapted benchmark code,will ONLY work on an even number of\nCPUs. comm is the relevant, initialized communicator. This test will produce\nmessages of the size 8*10**requested_size, where requested_size is the value given\nto this keyword",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 87,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MIXSD",
- "description": "Not documented",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIXSD_options",
- "description": "The options given for keyword MIXSD.",
+ "name": "x_cp2k_input_TEST_RANDOM_NUMBER_GENERATOR",
+ "description": "Tests the parallel random number generator (RNG)",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_CP_DBCSR",
+ "sub_section": "/packages/30/section_definitions/1002",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIXSD_parameters",
- "description": "The parameters for keyword MIXSD.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_CP_FM_GEMM",
+ "sub_section": "/packages/30/section_definitions/1003",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_EIGENSOLVER",
+ "sub_section": "/packages/30/section_definitions/1004",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_GRID_INFORMATION",
+ "sub_section": "/packages/30/section_definitions/1005",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_PROGRAM_RUN_INFO",
+ "sub_section": "/packages/30/section_definitions/1006",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_PW_TRANSFER",
+ "sub_section": "/packages/30/section_definitions/1007",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST_RS_PW_TRANSFER",
+ "sub_section": "/packages/30/section_definitions/1009",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 88,
+ "m_parent_index": 1011,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MODIFIED_GOEDECKER",
- "description": "To be used in combination with \\refkeyword{LOW SPIN EXCITATION}~\\textbf{ROKS}. Calculation of the off-diagonal Kohn-Sham matrix elements $F_{AB}$ and $F_{BA}$ (with\nA, B: ROKS-SOMOs) is performed according to a modified Goedecker-Umrigar scheme (\n$F_{AB} := (1-\\lambda _{AB})F_{AB} + \\lambda _{AB} F_{BA}$ and $F_{BA} := (1-\\lambda\n_{BA})F_{BA} + \\lambda _{BA} F_{AB}$ ). Default values are $\\lambda _{AB}=-0.5$ and\n$\\lambda _{BA}=0.5$. see Ref.~\\cite{GrimmJCP2003}. With the optional keyword\n\\textbf{PARAMETERS}: $\\lambda _{AB}$ and $\\lambda _{BA}$ are read from the next line.\nCan be used to avoid unphysical rotation of the SOMOs. Always check the orbitals! See\nalso \\ref{hints:roks}.",
+ "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS",
+ "description": "All parameters needed for the tracking of modes dominated by the motion of selected atoms",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MODIFIED_GOEDECKER_options",
- "description": "The options given for keyword MODIFIED_GOEDECKER.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS_INVOLVED_ATOMS",
+ "description": "Specifies the list of atoms on which the tracked eigenvector should have the\nhighest value similar to looking for the vibration of a set of atoms",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269194,8 +268834,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MODIFIED_GOEDECKER_parameters",
- "description": "The parameters for keyword MODIFIED_GOEDECKER.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS_RANGE",
+ "description": "Specifies the range of wavenumbers in which the modes related to the ATOMS have to\nbe tracked. If not specified frequencies >400cm-1 will be used to avoid tracking\nof translational or rotational modes",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269206,17 +268846,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 89,
+ "m_parent_index": 1012,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MOLECULAR_DYNAMICS",
- "description": "Perform a molecular dynamics (MD) run. {\\bf CP} stands for a Car-Parrinello type MD. With the option {\\bf BO} a Born-Oppenheimer MD is performed where the wavefunction is\nreconverged after each MD-step. {\\bf EH} specifies Ehrenfest type dynamics according\nto which the Kohn-Sham orbitals are propagated in time (real electronic dynamics\ncoupled to the nuclear dynamics). In this case the time step has to be decreased\naccordingly due to the small mass of the electrons (typical values between 0.01 and\n0.1 au). If you use EH dynamics and additional input section {\\&PTDDFT} need to be\nspecified. You need to start the dynamics with well converged KS orbitals from the\nRESTART file (before starting the EH dynamics do an optimization of the wavefunction\nwith a convergence of {1.D-8} or {1.D-9}, if possibe. An additional file called\n\"wavefunctions\" is produced, which containes the complex KS orbitals needed for the\nrestart of the EH dynamics (see restart options in {\\&PTDDFT}). Typical (minimal)\ninput \\&CPMD and \\&PTDDFT sections to be used with EH dynmiacs \\&CPMD MOLECULAR\nDYNAMICS EH RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY RUNGE-KUTTA TIMESTEP\n0.01 MAXSTEP 10000 \\&END \\&PTDDFT ACCURACY 1.0D-8 RESTART 2 \\&END The\nkeywords CAYLEY and RUNGE-KUTTA specifies the algorithms used for the propagation of\nthe KS orbitals (are the default and recommended options). {\\bf CLASSICAL } means that\na MD that includes classical atoms is performed. If {\\bf FILE} is set, then the\ntrajectory is reread from a file instead of being calculated. This is useful for\nperforming analysis on a previous trajectory. Can be used in conjonction with the\nstandard MD options like DIPOLE DYNAMICS and WANNIER; some other features like LINEAR\nRESPONSE are also enabled. The trajectory is read from a file named TRAJSAVED (usually\na copy of a previous TRAJECTORY file), or TRAJSAVED.xyz if {\\bf XYZ} is set. {\\bf\nNSKIP} and {\\bf NSAMPLE} control the selection of frames read: the frame read at step\nISTEP is NSKIP+ISTEP*NSAMPLE. {\\bf Default} is {\\bf CP}.",
+ "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE",
+ "description": "All parameters needed for to run a mode selective vibrational analysis",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOLECULAR_DYNAMICS_options",
- "description": "The options given for keyword MOLECULAR_DYNAMICS.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_ATOMS",
+ "description": "Specifies the list of atoms which should be displaced for the Initial guess",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269227,29 +268867,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOLECULAR_DYNAMICS_parameters",
- "description": "The parameters for keyword MOLECULAR_DYNAMICS.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_EPS_MAX_VAL",
+ "description": "Convergence criterium for the davidson algorithm. Specifies the maximal value in\nthe residuum vectors",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 90,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MOVERHO",
- "description": "Mixing used during optimization of geometry or molecular dynamics. Use atomic or pseudowavefunctions to project wavefunctions in order to calculate the new ones with\nmovement of atoms. Read in the next line the parameter (typically 0.2).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOVERHO_options",
- "description": "The options given for keyword MOVERHO.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_EPS_NORM",
+ "description": "Convergence criterium for the davidson algorithm. Specifies the maximal value of\nthe norm of the residuum vectors",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269258,31 +268889,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOVERHO_parameters",
- "description": "The parameters for keyword MOVERHO.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_FREQUENCY",
+ "description": "value close to the expected value of the frequency for to look for. If the block\nDavidson algorithm is applied, the nrep closest frequencies are tracked.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 91,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_MOVIE",
- "description": "Write the atomic coordinates without applying periodic boundary conditions in MOVIE format every {\\sl IMOVIE} time steps on file {\\em MOVIE}. {\\sl IMOVIE} is read from\nthe next line. {\\bf Default} is {\\bf not} to write a movie file.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOVIE_options",
- "description": "The options given for keyword MOVIE.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INITIAL_GUESS",
+ "description": "The type of initial guess for the normal modes",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269291,31 +268913,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOVIE_parameters",
- "description": "The parameters for keyword MOVIE.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_RANGE",
+ "description": "Track modes in a given range of frequencies. No warranty that the set of\nfrequencies is complete.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_RESTART_FILE_NAME",
+ "description": "Specifies the name of the file used to create the restarted vectors",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE_INVOLVED_ATOMS",
+ "sub_section": "/packages/30/section_definitions/1011",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 92,
+ "m_parent_index": 1013,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_NOGEOCHECK",
- "description": "Default is to check all atomic distances and stop the program if the smallest disctance is below 0.5 Bohr. This keyword requests not to perform the check.",
+ "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS",
+ "description": "Section to setup parameters to perform a Normal Modes analysis.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOGEOCHECK_options",
- "description": "The options given for keyword NOGEOCHECK.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_DX",
+ "description": "Specify the increment to be used to construct the HESSIAN with finite difference\nmethod",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269326,29 +268970,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOGEOCHECK_parameters",
- "description": "The parameters for keyword NOGEOCHECK.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_FULLY_PERIODIC",
+ "description": "Avoids to clean rotations from the Hessian matrix.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 93,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_NONORTHOGONAL_ORBITALS",
- "description": "Use the norm constraint method~\\cite{HutterIP} for molecular dynamics or non\\-orthogonal orbitals in an optimization run. On the next line the limit of the off\ndiagonal elements of the overlap matrix is defined. {\\bf Warning:} Adding or deleting\nthis option during a MD run needs special care.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_options",
- "description": "The options given for keyword NONORTHOGONAL_ORBITALS.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_INTENSITIES",
+ "description": "Calculation of the IR-Intensities. Calculation of dipols has to be specified\nexplicitly",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269357,64 +268992,194 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_parameters",
- "description": "The parameters for keyword NONORTHOGONAL_ORBITALS.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_NPROC_REP",
+ "description": "Specify the number of processors to be used per replica environment (for parallel\nruns). In case of mode selective calculations more than one replica will start a\nblock Davidson algorithm to track more than only one frequency",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 94,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_NOSE_PARAMETERS",
- "description": "The {\\bf parameters} controlling the {\\bf Nos\\'e thermostats}~\\cite{Nose84,Hoover85} are read in the following order from the next line: The {\\bf length} of the\nNos\\'e-Hoover chain for the {\\bf ions}, the {\\bf length} of the Nos\\'e-Hoover chain\nfor the {\\bf electrons}, the {\\bf length} of the Nos\\'e-Hoover chain for the {\\bf cell\nparameters}. (The respective {\\bf default} values are {\\bf 4}.) The {\\bf\nmultiplication factor} (NEDOF0, a real number) for the number of {\\bf electronic}\ndegrees of freedom. The used degrees of freedom (NEDOF) are defined as\n$NEDOF=NEDOF0*X$ If NEDOF0 is a negative number X is the true number of DOFs, if it's\na positive number, X is the number of electronic states ({\\bf default} for NEDOF0 is\n{\\bf 6}). The order of the {\\bf Suzuki/Yoshida integrator} ({\\bf default} is {\\bf 7},\nchoices are 3, 5, 7, 9, 15, 25, 125 and 625), and the {\\bf decomposition ratio} of the\ntime step ({\\bf default} is {\\bf 1}). If this keyword is omitted, the defaults are\nused. {\\bf If the keyword is used \\underline{all} parameters have to be specified.}",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOSE_PARAMETERS_options",
- "description": "The options given for keyword NOSE_PARAMETERS.",
+ "name": "x_cp2k_input_VIBRATIONAL_ANALYSIS_PROC_DIST_TYPE",
+ "description": "Specify the topology of the mapping of processors into replicas.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS_MODE_SELECTIVE",
+ "sub_section": "/packages/30/section_definitions/1012",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1014,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_input",
+ "description": "This section contains the explicitly stated keywords, default keywords, and section parameters in the CP2K input file. Only some of the sections that control printing\n(PRINT, EACH) are supported, because including all of them would double the size of\nthis metadata without adding much useful information. The hidden input keywords\nstarting with a double underscore are not included.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_ATOM",
+ "sub_section": "/packages/30/section_definitions/77",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOSE_PARAMETERS_parameters",
- "description": "The parameters for keyword NOSE_PARAMETERS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_DEBUG",
+ "sub_section": "/packages/30/section_definitions/79",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_EXT_RESTART",
+ "sub_section": "/packages/30/section_definitions/80",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FARMING",
+ "sub_section": "/packages/30/section_definitions/84",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_FORCE_EVAL",
+ "sub_section": "/packages/30/section_definitions/715",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_GLOBAL",
+ "sub_section": "/packages/30/section_definitions/723",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MOTION",
+ "sub_section": "/packages/30/section_definitions/980",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_MULTIPLE_FORCE_EVALS",
+ "sub_section": "/packages/30/section_definitions/981",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_BASIS",
+ "sub_section": "/packages/30/section_definitions/987",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_OPTIMIZE_INPUT",
+ "sub_section": "/packages/30/section_definitions/994",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_SWARM",
+ "sub_section": "/packages/30/section_definitions/1001",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_TEST",
+ "sub_section": "/packages/30/section_definitions/1010",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input_VIBRATIONAL_ANALYSIS",
+ "sub_section": "/packages/30/section_definitions/1013",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 95,
+ "m_parent_index": 1015,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_NOSE",
- "description": "{\\bf Nos\\'e-Hoover chains}~\\cite{Nose84,Hoover85} for the {\\bf ions}, {\\bf electrons}, or {\\bf cell parameters} are used. The {\\bf target temperature} in Kelvin and the {\\bf\nthermostat frequency} in $cm^{-1}$, respectively the {\\bf fictitious kinetic energy}\nin atomic units and the {\\bf thermostat frequency} in $cm^{-1}$ are read from the next\nline. Two files NOSE\\_ENERGY and NOSE\\_TRAJEC are written at each step containing the\nNos\\'e-Hoover kinetic, potential and total energies along the dynamics (NOSE\\_ENERGY)\nand the Nos\\'e-Hoover variables and their velocities (NOSE\\_TRAJEC); these are useful\nin a wealth of post-processing calculations such as, e.~g. heat transfer\nproblems\\cite{heat1,heat2}. For the ionic case the additional keyword {\\bf ULTRA}\nselects a thermostat for each species, the keyword {\\bf MASSIVE} selects a thermostat\nfor each degree of freedom, and the keyword {\\bf CAFES} can be used to give different\ntemperatures to different groups of atoms\\cite{cafes02}. The syntax in the {\\bf CAFES}\ncase is:\\\\[2ex] \\texttt{NOSE IONS CAFES} ~~~~\\textsl{ncafesgrp}\n~~\\textsl{cpnumber\\_a\\_1}~~\\textsl{cpnumber\\_a\\_2}~~Temperature Frequency \\dots\n~~\\textsl{cpnumber\\_n\\_1}~~\\textsl{cpnumber\\_n\\_2}~~Temperature Frequency\\\\[2ex] There\nare \\textsl{ncafesgrp} groups, specified by giving their first CPMD atom number\n(\\textsl{cpnumber\\_X\\_1}) and last CPMD atom number (\\textsl{cpnumber\\_X\\_2}). In the\ncase of hybrid QM/MM simulations, you have to consult the QMMM\\_ORDER file to find\nthose numbers. The temperature and frequency can be different for each group. All\natoms of the system have to be in a CAFES group. A new file, \\texttt{CAFES} is created\ncontaining the temperature of each group (cols. 2 \\dots \\textsl{ncafesgrp+1}) and the\nenergy of the Nose-Hoover chains of that group (last columns). Using CAFES with\ndifferent temperatures only makes sense if the different groups are decoupled from\neach other by increasing the masses of the involved atoms. The mass can be specified\nin the topology / or with the \\refkeyword{ISOTOPE} keyword. However, you can only\nchange the mass of a complete CPMD species at a time. Hence, the topology and/or the\ninput should be such that atoms of different CAFES group are in different species.\n{\\bf NOTE:} CAFES is currently not restartable.\\\\[2ex] The keyword {\\bf LOCAL}\ncollects groups of atoms to seperate thermostats, each having its own Nos\\'e-Hoover\nchain. Specify the local thermostats as follows:\\\\[1ex] \\begin{tabular}{lll}\n\\multicolumn{3}{l}{\\tt NOSE IONS LOCAL} \\multicolumn{3}{l}{$n_l$ \\em (number of local\nthermostats)} \\em temperature 1 & \\em frequency 1& \\vdots \\em temperature $n_l$ & \\em\nfrequency $n_l$ &\\\\[1ex] \\multicolumn{3}{l}{$n_r$ \\em (number of atom ranges)} \\em\nthermostat number & \\em start atom & \\em end atom \\vdots &\\em ($n_r$ entries)&\n\\end{tabular} The parser for the atom ranges uses either the CPMD ordering or the\nGROMOS ordering in case of classical or QM/MM runs. Multiple ranges may be specified\nfor the same thermostat. Atoms belonging to the same CPMD constraint or the same\nsolvent molecule in QM/MM runs must belong to the same local thermostat. If {\\bf T0}\noption is present, the initial temperature for the Nos{\\'e}-Hoover chains are read\nsoon after the thermostat frequencies in the same line (also for the LOCAL\nthermostat). By default it is same as the target temperature of the thermostat. Note:\nThis is not implemented for the CAFES thermostat.",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_input",
+ "sub_section": "/packages/30/section_definitions/1014",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 31,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.cp2k.metainfo.cp2k_general",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_restart_information",
+ "description": "Contains restart information for this calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOSE_options",
- "description": "The options given for keyword NOSE.",
+ "name": "x_cp2k_restart_file_name",
+ "description": "Name of the restart file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269425,8 +269190,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOSE_parameters",
- "description": "The parameters for keyword NOSE.",
+ "name": "x_cp2k_restarted_quantity_name",
+ "description": "Name of a restarted quantity.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269437,17 +269202,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 96,
+ "m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ODIIS",
- "description": "Use the method of {\\bf direct inversion} in the iterative subspace for {\\bf optimization} of the {\\bf wavefunction}~\\cite{Hutter94a}. The number of DIIS vectors\nis read from the next line. (ODIIS with {\\bf 10 vectors} is the {\\bf default} method\nin optimization runs.) The preconditioning is controlled by the keyword\n\\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. By\ndefault, the number of wavefunction optimization cycles until DIIS is {\\bf reset} on\npoor progress, is the number of DIIS vectors. With {\\bf ODIIS NO\\_RESET}, this number\ncan be changed, or DIIS resets can be {\\bf disabled} altogether with a value of -1.",
+ "name": "x_cp2k_section_dbcsr",
+ "description": "The DBCSR (Distributed Block Compressed Sparse Row) information.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ODIIS_options",
- "description": "The options given for keyword ODIIS.",
+ "name": "x_cp2k_dbcsr_multiplication_driver",
+ "description": "DBCSR Multiplication driver",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269458,62 +269223,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ODIIS_parameters",
- "description": "The parameters for keyword ODIIS.",
+ "name": "x_cp2k_dbcsr_multrec_recursion_limit",
+ "description": "DBCSR Multrec recursion limit",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 97,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_OPTIMIZE_GEOMETRY",
- "description": "This option causes the program to optimize the geometry of the system through a sequence of wavefunction optimizations and position updates. The additional keyword\nXYZ requests writing the ``trajectory'' of the geometry additionally in xmol/xyz-\nformat in a file {\\em GEO\\_OPT.xyz}. If the keyword SAMPLE is given, {\\em NGXYZ} is\nread from the next line, and then only every {\\em NGXTZ} step is written to the\nxmol/xyz file. The {\\bf default} is to write every step ({\\em NGXYZ} = $1$). By\ndefault the a BFGS/DIIS algorithm is used (see \\refkeyword{GDIIS}) to updated the\nionic positions. Other options are: \\refkeyword{LBFGS}, \\refkeyword{PRFO}, and\n\\refkeLMAXyword{STEEPEST DESCENT} IONS. See \\refkeyword{OPTIMIZE WAVEFUNCTION} for\ndetails on the corresponding options for wavefunction optimizations.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_options",
- "description": "The options given for keyword OPTIMIZE_GEOMETRY.",
+ "name": "x_cp2k_dbcsr_multiplication_stack_size",
+ "description": "DBCSR Multiplication stack size.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_parameters",
- "description": "The parameters for keyword OPTIMIZE_GEOMETRY.",
+ "name": "x_cp2k_dbcsr_multiplication_size_stacks",
+ "description": "DBCSR Multiplication size of stacks.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 98,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_OPTIMIZE_WAVEFUNCTION",
- "description": "Request a single point energy calculation through a wavefunction optimization. The resulting total energy is printed (for more output options see, e.g.,:\n\\refkeyword{PRINT}, \\refkeyword{RHOOUT}, \\refkeyword{ELF}) and a \\refkeyword{RESTART}\nfile is written. This restart file is a prerequisite for many other subsequent\ncalculation types in CPMD, e.g. \\refkeyword{MOLECULAR DYNAMICS} CP or\n\\refkeyword{PROPERTIES}. By default a DIIS optimizer is used (see \\refkeyword{ODIIS}),\nbut other options are: \\refkeyword{PCG} (optionally with MINIMIZE),\n\\refkeyword{LANCZOS DIAGONALIZATION}, \\refkeyword{DAVIDSON DIAGONALIZATION}, and\n\\refkeyword{STEEPEST DESCENT} ELECTRONS.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_options",
- "description": "The options given for keyword OPTIMIZE_WAVEFUNCTION.",
+ "name": "x_cp2k_dbcsr_use_subcommunicators",
+ "description": "Boolean indicating if subcommunicators are used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269522,31 +269269,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_parameters",
- "description": "The parameters for keyword OPTIMIZE_WAVEFUNCTION.",
+ "name": "x_cp2k_dbcsr_use_mpi_combined_types",
+ "description": "Boolean indicating if MPI combined types are used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 99,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ORBITAL_HARDNESS",
- "description": "Perform an orbital hardness calculation. See section \\&Hardness for further input options.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ORBITAL_HARDNESS_options",
- "description": "The options given for keyword ORBITAL_HARDNESS.",
+ "name": "x_cp2k_dbcsr_use_mpi_memory_allocation",
+ "description": "Boolean indicating if MPI memory allocation is used.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269555,31 +269293,43 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ORBITAL_HARDNESS_parameters",
- "description": "The parameters for keyword ORBITAL_HARDNESS.",
+ "name": "x_cp2k_dbcsr_use_communication_thread",
+ "description": "Boolean indicating if communication thread is used.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_dbcsr_communication_thread_load",
+ "description": "Load of the communication thread.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 100,
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ORTHOGONALIZATION",
- "description": "Orthogonalization in optimization runs is done either by a L\\\"owdin (symmetric) or Gram-Schmidt procedure. {\\bf Default} is Gram-Schmidt except for parallel runs where\nL\\\"owdin orthogonalization is used with the conjugate-gradient scheme. With the\nadditional keyword {\\bf MATRIX} the L\\\"owdin transformation matrix is written to a\nfile named LOWDIN\\_A.",
+ "name": "x_cp2k_section_global_settings",
+ "description": "Global settings for this calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ORTHOGONALIZATION_options",
- "description": "The options given for keyword ORTHOGONALIZATION.",
+ "name": "x_cp2k_basis_set_filename",
+ "description": "The name of the basis set file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269590,29 +269340,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ORTHOGONALIZATION_parameters",
- "description": "The parameters for keyword ORTHOGONALIZATION.",
+ "name": "x_cp2k_coordinate_filename",
+ "description": "The name of the coordinate file.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 101,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PATH_INTEGRAL",
- "description": "Perform a {\\bf path integral molecular dynamics} calculation~\\cite{Marx94,Marx96}. This keyword requires further input in the section \\&PIMD ... \\&END.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_INTEGRAL_options",
- "description": "The options given for keyword PATH_INTEGRAL.",
+ "name": "x_cp2k_geminal_filename",
+ "description": "The name of the geminal file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269621,31 +269362,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_INTEGRAL_parameters",
- "description": "The parameters for keyword PATH_INTEGRAL.",
+ "name": "x_cp2k_mm_potential_filename",
+ "description": "The name of the MM potential file.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 102,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PATH_MINIMIZATION",
- "description": "Perform a {\\bf mean free energy path} search~\\cite{Eijnden06}. This keyword requires further input in the section \\&PATH ... \\&END.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_MINIMIZATION_options",
- "description": "The options given for keyword PATH_MINIMIZATION.",
+ "name": "x_cp2k_potential_filename",
+ "description": "The name of the potential file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269654,31 +269386,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_MINIMIZATION_parameters",
- "description": "The parameters for keyword PATH_MINIMIZATION.",
+ "name": "x_cp2k_method_name",
+ "description": "The method name for this run.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 103,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PATH_SAMPLING",
- "description": "Use CPMD together with a reaction path sampling~\\cite{tps} program. This needs special software. Note: this keyword has {\\em nothing} to do with path integral MD as\nactivated by the keyword PATH INTEGRAL and as specified in the section \\&PIMD ...\n\\&END.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_SAMPLING_options",
- "description": "The options given for keyword PATH_SAMPLING.",
+ "name": "x_cp2k_preferred_fft_library",
+ "description": "The name of the preferred FFT library.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269687,10 +269410,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_SAMPLING_parameters",
- "description": "The parameters for keyword PATH_SAMPLING.",
+ "name": "x_cp2k_preferred_diagonalization_library",
+ "description": "The name of the preferred diagonalization library.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_run_type",
+ "description": "The run type for this calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269701,20 +269436,27 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 104,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PCG",
- "description": "Use the method of {\\bf preconditioned conjugate gradients} for {\\bf optimization} of the {\\bf wavefunction}. The fixed step length is controlled by the keywords\n\\refkeyword{TIMESTEP ELECTRONS} and \\refkeyword{EMASS}. If the additional option {\\bf\nMINIMIZE} is chosen, then additionally line searches are performed to improve the\npreconditioning. The preconditioning is controlled by the keyword\n\\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled.",
+ "name": "x_cp2k_section_geometry_optimization_energy_reevaluation",
+ "description": "Information for the energy re-evaluation at the end of an optimization procedure."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cp2k_section_geometry_optimization_step",
+ "description": "Contains information about the geometry optimization process for every optimization step.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PCG_options",
- "description": "The options given for keyword PCG.",
+ "name": "x_cp2k_optimization_energy_change",
+ "description": "Energy change for this optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -269722,62 +269464,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PCG_parameters",
- "description": "The parameters for keyword PCG.",
+ "name": "x_cp2k_optimization_energy_decrease",
+ "description": "Whether there has been energy decrease. YES or NO.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 105,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PRFO_NSVIB",
- "description": "Perform a {\\bf vibrational analysis} every NSVIB P-RFO steps {\\bf on the fly}. This option only works with the P-RFO and microiterative transition state search\nalgorithms. In case of microiterative TS search, only the reaction core is analyzed.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRFO_NSVIB_options",
- "description": "The options given for keyword PRFO_NSVIB.",
+ "name": "x_cp2k_optimization_energy",
+ "description": "Energy for this optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRFO_NSVIB_parameters",
- "description": "The parameters for keyword PRFO_NSVIB.",
+ "name": "x_cp2k_optimization_gradient_convergence_limit",
+ "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 106,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PRFO",
- "description": "Use the partitioned rational function optimizer (P-RFO) with a quasi-Newton method for {\\bf optimization} of the {\\bf ionic positions}. For more informations,\nsee~\\cite{LSCAL}. The approximated Hessian is updated using the Powell\nmethod~\\cite{Powell71}. This method is used to find {\\bf transition states} by {\\bf\nfollowing eigenmodes} of the approximated Hessian~\\cite{Banerjee85,LSCAL}. Only one\nsuboption is allowed per line and the respective parameter is read from the next line.\nThe suboption {\\bf PRJHES} does not take any parameter. If it is present, the\ntranslational and rotational modes are removed from the Hessian. This is only\nmeaningful for conventional (not microiterative) transition state search. The\nparameters mean: \\hfill\\smallskip {\\sl MODE}: \\hfill\\begin{minipage}[t]{9.6cm} Number\nof the initial Hessian {\\bf eigenmode} to be followed. Default is 1 (lowest\neigenvalue). \\end{minipage} {\\sl MDLOCK:} \\hfill\\begin{minipage}[t]{9.6cm} {\\sl\nMDLOCK=1} switches from a mode following algorithm to a {\\bf fixed eigenvector} to be\nmaximized. The default value of 0 ({\\bf mode following}) is recommended.\n\\end{minipage} {\\sl TRUSTP:} \\hfill\\begin{minipage}[t]{9.6cm} Maximum and initial {\\bf\ntrust radius}. Default is 0.2 atomic units. \\end{minipage} {\\sl OMIN:}\n\\hfill\\begin{minipage}[t]{9.6cm} This parameter is the minimum {\\bf overlap} between\nthe maximized mode of the previous step and the most overlapping eigenvector of the\ncurrent Hessian. The trust radius is reduced until this requirement is fulfilled. The\ndefault is 0.5. \\end{minipage} {\\sl DISPLACEMENT:} \\hfill\\begin{minipage}[t]{9.6cm}\nFinite-difference {\\bf displacement} for initial partial Hessian. The default is 0.02.\n\\end{minipage} {\\sl HESSTYPE:} \\hfill\\begin{minipage}[t]{9.6cm} {\\bf Type} of initial\npartial Hessian. 0: Finite-difference. 1: Taken from the full Hessian assuming a\nblock-diagonal form. See keyword \\refkeyword{HESSIAN}. The default is 0.\n\\end{minipage} It can be useful to combine these keywords with the keywords\n\\refkeyword{CONVERGENCE} ENERGY, \\refkeyword{RESTART} LSSTAT, \\refkeyword{RESTART}\nPHESS, \\refkeyword{PRFO} NSVIB, \\refkeyword{PRINT} LSCAL ON and others.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRFO_options",
- "description": "The options given for keyword PRFO.",
+ "name": "x_cp2k_optimization_max_gradient_convergence",
+ "description": "Whether there is convergence in max gradient. YES or NO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269786,64 +269510,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRFO_parameters",
- "description": "The parameters for keyword PRFO.",
+ "name": "x_cp2k_optimization_max_gradient",
+ "description": "Max gradient for this optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 107,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PRINT",
- "description": "A {\\bf detailed output} is printed every {\\sl IPRINT} iterations. Either only different contribution to the energy or in addition the atomic coordinates and the\nforces are printed. {\\sl IPRINT} is read from the next line if the keywords {\\bf ON}\nor {\\bf OFF} are not specified. {\\bf Default} is {\\bf only energies} after the first\nstep and at the end of the run. OFF switches the output off.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRINT_options",
- "description": "The options given for keyword PRINT.",
+ "name": "x_cp2k_optimization_max_step_size",
+ "description": "Maximum step size for this optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRINT_parameters",
- "description": "The parameters for keyword PRINT.",
+ "name": "x_cp2k_optimization_method",
+ "description": "Optimization method for this step",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 108,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PRNGSEED",
- "description": "The seed for the random number generator is read as an integer number from the next line.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRNGSEED_options",
- "description": "The options given for keyword PRNGSEED.",
+ "name": "x_cp2k_optimization_rms_gradient_convergence",
+ "description": "Whether there is convergence in rms gradient. YES or NO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269852,31 +269558,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRNGSEED_parameters",
- "description": "The parameters for keyword PRNGSEED.",
+ "name": "x_cp2k_optimization_rms_gradient",
+ "description": "RMS gradient for this optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 109,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PROJECT",
- "description": "This keyword is controlling the calculation of the constraint force in optimization runs.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROJECT_options",
- "description": "The options given for keyword PROJECT.",
+ "name": "x_cp2k_optimization_rms_step_size_convergence",
+ "description": "Whether there is convergence in rms step size. YES or NO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -269885,100 +269582,95 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROJECT_parameters",
- "description": "The parameters for keyword PROJECT.",
+ "name": "x_cp2k_optimization_rms_step_size",
+ "description": "RMS step size for this optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 110,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PROPAGATION_SPECTRA",
- "description": "Calculates the electronic absorption spectra using the TDDFT propagation of the Kohn- Sham orbitals. Use the section \\&PTDDFT to define the parameters. Use this principal\nkeyword always with CAYLEY (in \\&CPMD). The program produces a file \"dipole.dat\" with\nthe time series of the variation of the dipole in x, y, and z directions. After\nFourier transform of this file one gets the desired absorption spectra. Typical\n(minimal) input file (for the sections \\&CPMD and \\&PTDDFT) \\&CPMD PROPAGATION\nSPECTRA RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY \\&END \\&PTDDFT ACCURACY\n1.0D-8 N\\_CYCLES 100000 PROP\\_TSTEP 0.01 EXT\\_PULSE 1.D-5 PERT\\_DIRECTION 1\nRESTART 2 \\&END The time step is specified by setting \\refkeyword{PROP-TSTEP}. The\ntotal number of iteration is controlled by \\refkeyword{N-CYCLES}.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROPAGATION_SPECTRA_options",
- "description": "The options given for keyword PROPAGATION_SPECTRA.",
+ "name": "x_cp2k_optimization_step_size_convergence_limit",
+ "description": "Convergence criterium for the maximum geometry change between the current and the\nlast optimizer iteration.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROPAGATION_SPECTRA_parameters",
- "description": "The parameters for keyword PROPAGATION_SPECTRA.",
+ "name": "x_cp2k_optimization_step_size_convergence",
+ "description": "Whether there is convergence in step size. YES or NO.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_optimization_used_time",
+ "description": "Time used for this optimization step.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 111,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_PROPERTIES",
- "description": "Calculate some properties. This keyword requires further input in the section \\&PROP \\dots \\&END.",
- "quantities": [
+ "name": "x_cp2k_section_geometry_optimization",
+ "description": "CP2K geometry optimization information.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROPERTIES_options",
- "description": "The options given for keyword PROPERTIES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_geometry_optimization_energy_reevaluation",
+ "sub_section": "/packages/31/section_definitions/3",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROPERTIES_parameters",
- "description": "The parameters for keyword PROPERTIES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_geometry_optimization_step",
+ "sub_section": "/packages/31/section_definitions/4",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 112,
+ "m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_QMMM",
- "description": "Activate the hybrid QM/MM code. This keyword requires further input in the section \\&QMMM \\dots \\&END. The QM driver is the standard CPMD. An interface program ({\\bf\nMM\\_Interface}) and a classic force field\n(Gromos\\cite{gromos96}/Amber\\cite{amber7}-like) are needed to run the code in hybdrid\nmode\\cite{qmmm02,qmmm03,qmmm04,qmmm05,qmmm06}. This code requires a {\\it special\nlicence} and is {\\bf not} included in the standard CPMD code. % FIXME: AK 2005/07/10 %\nwe should put a contact address or web page here. (see section~\\ref{sec:qmmm} for more\ninformation on the available options and the input format).",
+ "name": "x_cp2k_section_maximum_angular_momentum",
+ "description": "Contains the maximum angular momentum values used in the calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_QMMM_options",
- "description": "The options given for keyword QMMM.",
+ "name": "x_cp2k_local_part_of_gth_pseudopotential",
+ "description": "Maximum angular momentum of the local part of the GTH pseudopotential.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -269986,11 +269678,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_QMMM_parameters",
- "description": "The parameters for keyword QMMM.",
+ "name": "x_cp2k_non_local_part_of_gth_pseudopotential",
+ "description": "Maximum angular momentum of the non-local part of the GTH pseudopotential.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_orbital_basis_functions",
+ "description": "Maximum angular momentum of orbital basis functions.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
}
@@ -269998,17 +269702,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 113,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_QUENCH",
- "description": "The {\\bf velocities} of the {\\bf ions}, {\\bf wavefunctions} or the {\\bf cell} are set to zero at the beginning of a run. With the option {\\bf BO} the wavefunctions are\nconverged at the beginning of the MD run.",
+ "name": "x_cp2k_section_program_information",
+ "description": "Contains information about the software version used for this run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_QUENCH_options",
- "description": "The options given for keyword QUENCH.",
+ "name": "x_cp2k_input_filename",
+ "description": "The name of the CP2K input file that produced this calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270019,128 +269723,170 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_QUENCH_parameters",
- "description": "The parameters for keyword QUENCH.",
+ "name": "x_cp2k_program_compilation_datetime",
+ "description": "The time when this program was compiled.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_svn_revision",
+ "description": "The SVN revision number.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 114,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_RANDOMIZE",
- "description": "The {\\bf ionic positions} or the {\\bf wavefunction} or the {\\bf cell parameters} are {\\bf randomly displaced} at the beginning of a run. The maximal amplitude of the\ndisplacement is read from the next line.",
+ "name": "x_cp2k_section_quickstep_calculation",
+ "description": "Section for a CP2K QuickStep calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RANDOMIZE_options",
- "description": "The options given for keyword RANDOMIZE.",
+ "name": "x_cp2k_atom_forces",
+ "description": "Forces acting on the atoms in this Quickstep calculation.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RANDOMIZE_parameters",
- "description": "The parameters for keyword RANDOMIZE.",
+ "name": "x_cp2k_electronic_kinetic_energy",
+ "description": "Self-consistent electronic kinetic energy calculated with Quickstep",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 115,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_RATTLE",
- "description": "This option can be used to set the maximum number of iterations and the tolerance for the {\\bf iterative orthogonalization}. These two numbers are read from the next line.\n{\\bf Defaults} are 30 and $10^{-6}$.",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RATTLE_options",
- "description": "The options given for keyword RATTLE.",
+ "name": "x_cp2k_energy_total",
+ "description": "Value of the total energy (nuclei + electrons) calculated with Quickstep.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RATTLE_parameters",
- "description": "The parameters for keyword RATTLE.",
+ "name": "x_cp2k_quickstep_converged",
+ "description": "Boolean indicating whether the quickstep SCF cycle converged or not.",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_scf_iteration",
+ "sub_section": "/packages/31/section_definitions/9",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_stress_tensor",
+ "sub_section": "/packages/31/section_definitions/12",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 116,
+ "m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_REAL_SPACE_WFN_KEEP",
- "description": "The real space wavefunctions are kept in memory for later reuse. This minimizes the number of Fourier transforms and can result in a significant speedup at the expense of\na larger memory use. With the option {\\bf SIZE} the maximum available memory for the\nstorage of wavefunctions is read from the next line (in MBytes). The program stores as\nmany wavefunctions as possible within the given memory allocation.",
+ "name": "x_cp2k_section_scf_iteration",
+ "description": "Section for a CP2K QuickStep SCF iteration.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_REAL_SPACE_WFN_KEEP_options",
- "description": "The options given for keyword REAL_SPACE_WFN_KEEP.",
+ "name": "x_cp2k_energy_change_scf_iteration",
+ "description": "At each self-consistent field (SCF) iteration, change of total energy with respect\nto the previous SCF iteration.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_REAL_SPACE_WFN_KEEP_parameters",
- "description": "The parameters for keyword REAL_SPACE_WFN_KEEP.",
+ "name": "x_cp2k_energy_total_scf_iteration",
+ "description": "Total electronic energy calculated with XC_method during the self-consistent field\n(SCF) iterations.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_energy_XC_scf_iteration",
+ "description": "Exchange-correlation (XC) energy during the self-consistent field (SCF) iteration.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 117,
+ "m_parent_index": 10,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_RESCALE_OLD_VELOCITIES",
- "description": "Rescale {\\bf ionic} velocities after \\refkeyword{RESTART} to the temperature specified by either \\refkeyword{TEMPERATURE}, \\refkeyword{TEMPCONTROL} {\\bf IONS}, or\n\\refkeyword{NOSE} {\\bf IONS}. Useful if the type of ionic thermostatting is changed,\n(do not use RESTART NOSEP in this case). Note only for path integral runs: the\nscaling is only applied to the first (centroid) replica.",
+ "name": "x_cp2k_section_startinformation",
+ "description": "Contains information about the starting conditions for this run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESCALE_OLD_VELOCITIES_options",
- "description": "The options given for keyword RESCALE_OLD_VELOCITIES.",
+ "name": "x_cp2k_start_time",
+ "description": "The starting time for this run.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270151,29 +269897,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESCALE_OLD_VELOCITIES_parameters",
- "description": "The parameters for keyword RESCALE_OLD_VELOCITIES.",
+ "name": "x_cp2k_start_host",
+ "description": "The name of the host machine this calculation started on.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 118,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_RESTART",
- "description": "This keyword controls what data is read (at the beginning) from the file RESTART.x. {\\bf Warning:} You can only read data that has been previously written into the\nRESTART-file. A list of different {\\it OPTIONS}\\ can be specified. List of valid\noptions:",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESTART_options",
- "description": "The options given for keyword RESTART.",
+ "name": "x_cp2k_start_user",
+ "description": "The name of the user at the start of the calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270182,10 +269919,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESTART_parameters",
- "description": "The parameters for keyword RESTART.",
+ "name": "x_cp2k_start_id",
+ "description": "The process id at the start of this run.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_start_path",
+ "description": "The path where this calculation started.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270196,17 +269945,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 119,
+ "m_parent_index": 11,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_RESTFILE",
- "description": "The number of distinct \\refkeyword{RESTART} files generated during CPMD runs is read from the next line. The restart files are written in turn. {\\bf Default is 1}. If you\nspecify e.g.~3, then the files RESTART.1, RESTART.2, RESTART.3 are used in rotation.",
+ "name": "x_cp2k_section_end_information",
+ "description": "Contains information about the ending conditions for this run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESTFILE_options",
- "description": "The options given for keyword RESTFILE.",
+ "name": "x_cp2k_end_time",
+ "description": "The ending time for this run.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270217,29 +269966,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESTFILE_parameters",
- "description": "The parameters for keyword RESTFILE.",
+ "name": "x_cp2k_end_host",
+ "description": "The name of the host machine this calculation ended on.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 120,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_REVERSE_VELOCITIES",
- "description": "Reverse the ionic and electronic (if applicable) velocities after the initial setup of an MD run. This way one can, e.g., go ``backwards'' from a given \\refkeyword{RESTART}\nto improve sampling of a given MD ``path''.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_REVERSE_VELOCITIES_options",
- "description": "The options given for keyword REVERSE_VELOCITIES.",
+ "name": "x_cp2k_end_user",
+ "description": "The name of the user at the end of the calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270248,10 +269988,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_REVERSE_VELOCITIES_parameters",
- "description": "The parameters for keyword REVERSE_VELOCITIES.",
+ "name": "x_cp2k_end_id",
+ "description": "The process id at the end of this run.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_end_path",
+ "description": "The path where this calculation ended.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270262,20 +270014,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 121,
+ "m_parent_index": 12,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_RHOOUT",
- "description": "{\\bf Store} the {\\bf density} at the end of the run on file {\\em DENSITY}. If the keyword BANDS is defined then on the following lines the number of bands (or orbitals)\nto be plotted and their index (starting from 1) have to be given. If the position\nspecification is a negative number, then the wavefunction instead of the density is\nwritten. Each band is stored on its own file {\\em DENSITY.num}. For spin polarized\ncalculations besides the total density also the spin density is stored on the file\n{\\em SPINDEN}. The following example will request output of the orbitals or bands\nnumber 5, 7, and 8 as wavefunctions:",
+ "name": "x_cp2k_section_stress_tensor",
+ "description": "Section for stress tensor information.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RHOOUT_options",
- "description": "The options given for keyword RHOOUT.",
+ "name": "x_cp2k_stress_tensor_determinant",
+ "description": "The determinant of the stress tensor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -270283,65 +270035,77 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RHOOUT_parameters",
- "description": "The parameters for keyword RHOOUT.",
+ "name": "x_cp2k_stress_tensor_eigenvalues",
+ "description": "The eigenvalues of the stress tensor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 122,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_ROKS",
- "description": "Calculates the first excited state using Restricted Open-shell Kohn-Sham theory~\\cite{Frank98}. By default, the singlet state is calculated using the\ndelocalized variant of the modified Goedecker-Umrigar scheme, which is supposed to\nwork in most cases. That is, for doing a ROKS simulation, it is usually sufficient to\njust include this keyword in the CPMD section (instead of using the\n\\refspekeyword{LSE}{LOW SPIN EXCITATION} input). See \\ref{hints:roks} for further\ninformation.",
- "quantities": [
+ "shape": [
+ 3
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ROKS_options",
- "description": "The options given for keyword ROKS.",
+ "name": "x_cp2k_stress_tensor_eigenvectors",
+ "description": "The eigenvectors of the stress tensor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3,
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ROKS_parameters",
- "description": "The parameters for keyword ROKS.",
+ "name": "x_cp2k_stress_tensor_one_third_of_trace",
+ "description": "1/3 of the trace of the stress tensor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_stress_tensor",
+ "description": "A final value of the stress tensor in a Quickstep calculation",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3,
+ 3
+ ],
+ "unit": "pascal"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 123,
+ "m_parent_index": 13,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_SCALED_MASSES",
- "description": "Switches the usage of g-vector dependent masses on/off. The number of shells included in the analytic integration is controlled with the keyword {\\bf HAMILTONIAN CUTOFF}.\nBy {\\bf default} this option is switched {\\bf off}.",
+ "name": "x_cp2k_section_total_numbers",
+ "description": "The total number of different entities in the calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SCALED_MASSES_options",
- "description": "The options given for keyword SCALED_MASSES.",
+ "name": "x_cp2k_atomic_kinds",
+ "description": "The number of atomic kinds in the calculation.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -270349,77 +270113,71 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SCALED_MASSES_parameters",
- "description": "The parameters for keyword SCALED_MASSES.",
+ "name": "x_cp2k_atoms",
+ "description": "The number of atoms in the calculation.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 124,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_SHIFT_POTENTIAL",
- "description": "After this keyword, useful in hamiltonian diagonalization, the shift value $V_{\\rm shift}$ must be provided in the next line. This option is used in the Davidson\ndiagonalization subroutine and shifts rigidly the total electronic potential as\n$V_{\\rm pot}({\\bf r}) \\to V_{\\rm pot}({\\bf r})+V_{\\rm shift}$ then it is subtracted\nagain at the end of the main loop, restoring back the original $V_{\\rm pot}({\\bf r})$\nthat remains basically unaffected once that the calculation is completed.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SHIFT_POTENTIAL_options",
- "description": "The options given for keyword SHIFT_POTENTIAL.",
+ "name": "x_cp2k_cartesian_basis_functions",
+ "description": "The number of Cartesian basis functions.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SHIFT_POTENTIAL_parameters",
- "description": "The parameters for keyword SHIFT_POTENTIAL.",
+ "name": "x_cp2k_primitive_cartesian_functions",
+ "description": "The number of primitive Cartesian functions.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 125,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_SPLINE",
- "description": "This option controls the generation of the pseudopotential functions in g-space. All pseudopotential functions are first initialized on a evenly spaced grid in g-space and\nthen calculated at the needed positions with a spline interpolation. The number of\nspline points is read from the next line when {\\bf POINTS} is specified. ( The {\\bf\ndefault} number is {\\bf 5000}.) For calculations with the small cutoffs typically used\ntogether with Vanderbilt PP a much smaller value, like 1500 or 2000, is sufficient.\nIn addition it is possible to keep the Q-functions of the Vanderbilt pseudopotentials\non the spline grid during the whole calculation and do the interpolation whenever\nneeded. This option may be useful to save time during the initialization phase and\nmemory in the case of Vanderbilt pseudopotentials when the number of shells is not\nmuch smaller than the total number of plane waves, i.e. for all cell symmetries except\nsimple cubic and fcc.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SPLINE_options",
- "description": "The options given for keyword SPLINE.",
+ "name": "x_cp2k_shell_sets",
+ "description": "The number of shell sets in the calculation.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SPLINE_parameters",
- "description": "The parameters for keyword SPLINE.",
+ "name": "x_cp2k_shells",
+ "description": "The number of shells.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_spherical_basis_functions",
+ "description": "The number of Spherical basis functions.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
}
@@ -270427,83 +270185,67 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 126,
+ "m_parent_index": 14,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_SSIC",
- "description": "Apply an {\\it ad hoc} Self Interaction Correction (SIC) to the ordinary DFT calculation expressed in terms of total energy as \\begin{equation*} E^{\\rm tot}-a\\cdot\nE_H[m]- b\\cdot E_{xc}[m, 0] \\end{equation*} where $m({\\bf x}) = \\rho_\\alpha({\\bf\nx})-\\rho_\\beta({\\bf x})$. The value of $a$ must be supplied in the next line, while in\nthe present implementation $b$ is not required, being the optimal values $a=0.2$ and\n$b=0.0$ according to Ref.~\\cite{SSIC}. These are assumed as default values although it\nis not always the case \\cite{dna_sic}. Note that if you select negative $\\{a, b \\}$\nparameters, the signs in the equation above will be reversed. The Hartree electronic\npotential is changed accordingly as $V_H[\\rho] \\to V_H[\\rho] \\pm a\\cdot V_{\\rm\nSIC}[m]$, being \\begin{equation*} V_{\\rm SIC}[m]=\\frac{\\delta E_H[m]}{\\delta m({\\bf\nx})} \\end{equation*} where the sign is $+$ for $\\alpha$ spin and $-$ for $\\beta$ spin\ncomponents, respectively. Be aware that this keyword should be used together with\n$LSD$ (set by default).",
+ "name": "x_cp2k_section_md_settings",
+ "description": "Settings for CP2K Molecular Dynamics.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SSIC_options",
- "description": "The options given for keyword SSIC.",
+ "name": "x_cp2k_md_target_temperature",
+ "description": "Thermostat target temperature.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "kelvin"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SSIC_parameters",
- "description": "The parameters for keyword SSIC.",
+ "name": "x_cp2k_md_target_temperature_tolerance",
+ "description": "Target temperature tolerance.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 127,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_STEEPEST_DESCENT",
- "description": "NOPRECONDITIONING works only for electrons and LINE only for ions. Use the method of {\\bf steepest descent} for the {\\bf optimization} of wavefunction and/or atomic\npositions and/or cell. If both options are specified in a geometry optimization run, a\nsimultaneous optimization is performed. Preconditioning of electron masses (scaled\nmasses) is used by default. The preconditioning is controlled by the keyword {\\bf\nHAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. For ions\noptimization, the steplength is controlled by the keywords {\\bf TIMESTEP} and {\\bf\nEMASS}.",
- "quantities": [
+ "shape": [],
+ "unit": "kelvin"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_STEEPEST_DESCENT_options",
- "description": "The options given for keyword STEEPEST_DESCENT.",
+ "name": "x_cp2k_md_print_frequency",
+ "description": "The print frequency of molecular dynamics information in the CP2K output file.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_STEEPEST_DESCENT_parameters",
- "description": "The parameters for keyword STEEPEST_DESCENT.",
+ "name": "x_cp2k_md_coordinates_print_frequency",
+ "description": "Print frequency for the coordinate file.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 128,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_STRUCTURE",
- "description": "Print {\\bf structure information} at the end of the run. Bonds, angles and dihedral angles can be printed. Dihedral angles are defined between 0 and 180 degrees. This\nmight change in the future. If the option {\\bf SELECT} is used the output is\nrestricted to a set of atoms. The number of atoms and a list of the selected atoms has\nto be given on the next lines.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_STRUCTURE_options",
- "description": "The options given for keyword STRUCTURE.",
+ "name": "x_cp2k_md_coordinates_filename",
+ "description": "Name of the coordinate file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270512,31 +270254,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_STRUCTURE_parameters",
- "description": "The parameters for keyword STRUCTURE.",
+ "name": "x_cp2k_md_velocities_print_frequency",
+ "description": "Print frequency for the velocities file.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 129,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_SUBTRACT",
- "description": "If COMVEL is selected, the total momentum of the system is removed, if ROTVEL is selected the global angular momentum of the system is removed. Both options can be\nused separately and simultaneously. The subtraction is done each {\\bf ncomv} or {\\bf\nnrotv} steps, where the value is read in the next line. If this key is activated but\nno number provided, the {\\bf default} is $10000$ steps. {\\bf Note}: The use of these\nkeywords is strongly recommended for long runs (e.g. $t>10$ ps) and/or low density\nsystems (e.g. isolated molecules, gas phase \\& Co.). Otherwise the whole system will\nstart to translate and/or rotate toward a (random) direction with increasing speed and\nspinning. The ``relative'' translation within the system slows down correspondingly\nand thus the system effectively cools down. As a consequence dynamic properties, like\nself-diffusion coefficients will be wrong. This option should not be used for\nsystems, where some atoms are kept at fixed positions, e.g. slab configurations. Here\nthe center of mass may (or should) move. Due to the interactions with the fixed atoms,\na drift of the whole system should be much reduced, anyways. {\\bf Note}: since the\nsubtracted kinetic energy is put back into the system by simple rescaling of the ionic\nvelocities, these options is not fully compatible with \\refkeyword{NOSE} thermostats.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SUBTRACT_options",
- "description": "The options given for keyword SUBTRACT.",
+ "name": "x_cp2k_md_velocities_filename",
+ "description": "Name of the velocities file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270545,31 +270278,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SUBTRACT_parameters",
- "description": "The parameters for keyword SUBTRACT.",
+ "name": "x_cp2k_md_energies_print_frequency",
+ "description": "Print frequency for the energies file.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 130,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_SURFACE_HOPPING",
- "description": "Nonadiabatic dynamics involving the ground state and a \\refkeyword{ROKS} excited state\\cite{surfhop}. Do NOT use this keyword together with \\refkeyword{T-SHTDDFT},\nwhich invokes the surface hopping MD scheme based on TDDFT~\\cite{TDDFT-SH} (see\n\\refkeyword{T-SHTDDFT}).",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SURFACE_HOPPING_options",
- "description": "The options given for keyword SURFACE_HOPPING.",
+ "name": "x_cp2k_md_energies_filename",
+ "description": "Name of the energies file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270578,31 +270302,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SURFACE_HOPPING_parameters",
- "description": "The parameters for keyword SURFACE_HOPPING.",
+ "name": "x_cp2k_md_dump_print_frequency",
+ "description": "Print frequency for the dump file.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 131,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TDDFT",
- "description": "Calculate the energy according to TDDFT. This keyword can be used together with \\refkeyword{OPTIMIZE GEOMETRY} or \\refkeyword{MOLECULAR DYNAMICS} BO. Use the \\&TDDFT\nsection to set parameters for the calculation. This keyword requires\n\\refkeyword{RESTART} LINRES.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TDDFT_options",
- "description": "The options given for keyword TDDFT.",
+ "name": "x_cp2k_md_dump_filename",
+ "description": "Name of the dump file.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270611,64 +270326,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TDDFT_parameters",
- "description": "The parameters for keyword TDDFT.",
+ "name": "x_cp2k_md_target_pressure",
+ "description": "Target pressure for the barostat.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 132,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TEMPCONTROL",
- "description": "The {\\bf temperature} of the {\\bf ions} in Kelvin or the {\\bf fictitious kinetic energy} of the {\\bf electrons} in atomic units or the {\\bf kinetic energy} of the {\\bf\ncell} in atomic units (?) is controlled by scaling. The {\\bf target} temperature and\nthe {\\bf tolerance} for the ions or the target kinetic energy and the tolerance for\nthe electrons or the cell are read from the next line. As a gentler alternative you\nmay want to try the \\refkeyword{BERENDSEN} scheme instead.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPCONTROL_options",
- "description": "The options given for keyword TEMPCONTROL.",
+ "name": "x_cp2k_md_barostat_time_constant",
+ "description": "Barostat time constant.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPCONTROL_parameters",
- "description": "The parameters for keyword TEMPCONTROL.",
+ "name": "x_cp2k_md_simulation_cell_print_frequency",
+ "description": "Simulation cell print frequency.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 133,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TEMPERATURE_ELECTRON",
- "description": "The {\\bf electronic temperature} is read from the next line. {\\bf Default} is $1000$K.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPERATURE_ELECTRON_options",
- "description": "The options given for keyword TEMPERATURE_ELECTRON.",
+ "name": "x_cp2k_md_simulation_cell_filename",
+ "description": "Simulation cell filename.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270677,13 +270374,13 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPERATURE_ELECTRON_parameters",
- "description": "The parameters for keyword TEMPERATURE_ELECTRON.",
+ "name": "x_cp2k_md_number_of_time_steps",
+ "description": "Number of requested time steps in molecular dynamics.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
}
@@ -270691,20 +270388,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 134,
+ "m_parent_index": 15,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TEMPERATURE",
- "description": "The {\\bf initial temperature} in Kelvin of the {\\bf system} is read from the next line. With the additional keyword {\\bf RAMP} the temperature can be linearly ramped to\na target value and two more numbers are read, the ramping target temperature in Kelvin\nand the ramping speed in Kelvin per atomic time unit (to get the change per timestep\nyou have to multiply it with the value of \\refkeyword{TIMESTEP}). Note that this\nramping affects the target temperatures for \\refkeyword{TEMPCONTROL},\n\\refkeyword{BERENDSEN} and the global \\refkeyword{NOSE} thermostats.",
+ "name": "x_cp2k_section_quickstep_settings",
+ "description": "Quickstep settings.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPERATURE_options",
- "description": "The options given for keyword TEMPERATURE.",
+ "name": "x_cp2k_planewave_cutoff",
+ "description": "The plane-wave cutoff for the auxiliary basis.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -270712,95 +270409,84 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPERATURE_parameters",
- "description": "The parameters for keyword TEMPERATURE.",
+ "name": "x_cp2k_spin_restriction",
+ "description": "Indicates the restriction applied for the spin (e.g. RKS).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 135,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TIMESTEP_ELECTRONS",
- "description": "The time step for electron dynamics in atomic units is read from the next line. This is can be used to tweak the convergence behavior of the wavefunction optimization in\nBorn-Oppenheimer dynamics, where the default time step may be too large. see, e.g.\n\\refkeyword{PCG}",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_options",
- "description": "The options given for keyword TIMESTEP_ELECTRONS.",
+ "name": "x_cp2k_quickstep_method",
+ "description": "The method used for the Quickstep calculations (GPW, GAPW).",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_maximum_angular_momentum",
+ "sub_section": "/packages/31/section_definitions/6",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_parameters",
- "description": "The parameters for keyword TIMESTEP_ELECTRONS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_total_numbers",
+ "sub_section": "/packages/31/section_definitions/13",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_atomic_kinds",
+ "sub_section": "/packages/31/section_definitions/16",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 136,
+ "m_parent_index": 16,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TIMESTEP_IONS",
- "description": "The time step in atomic units is read from the next line.",
- "quantities": [
+ "name": "x_cp2k_section_atomic_kinds",
+ "description": "Information about all the atomic kinds in this Quickstep calculation.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_IONS_options",
- "description": "The options given for keyword TIMESTEP_IONS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_IONS_parameters",
- "description": "The parameters for keyword TIMESTEP_IONS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_atomic_kind",
+ "sub_section": "/packages/31/section_definitions/21",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 137,
+ "m_parent_index": 17,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TIMESTEP",
- "description": "The time step in atomic units is read from the next line. {\\bf Default} is a time step of {\\bf 5 a.u.} ($1\\, a.u. = 0.0241888428$ fs).",
+ "name": "x_cp2k_section_vdw_settings",
+ "description": "Van der Waals settings.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_options",
- "description": "The options given for keyword TIMESTEP.",
+ "name": "x_cp2k_vdw_type",
+ "description": "Type of the van der Waals method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270811,29 +270497,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_parameters",
- "description": "The parameters for keyword TIMESTEP.",
+ "name": "x_cp2k_vdw_name",
+ "description": "Name of the van der Waals method.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 138,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TRACE",
- "description": "Activate the tracing of the procedures. {\\sl ALL} specifies that all the mpi tasks are traced. {\\sl ALL} specifies that only the master is traced.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TRACE_options",
- "description": "The options given for keyword TRACE.",
+ "name": "x_cp2k_vdw_bj_damping_name",
+ "description": "Name of the BJ damping method.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270842,34 +270519,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TRACE_parameters",
- "description": "The parameters for keyword TRACE.",
+ "name": "x_cp2k_vdw_cutoff_radius",
+ "description": "Cutoff radius of the van der Waals method.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_vdw_d2_settings",
+ "sub_section": "/packages/31/section_definitions/18",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_vdw_d3_settings",
+ "sub_section": "/packages/31/section_definitions/20",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 139,
+ "m_parent_index": 18,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TRAJECTORY",
- "description": "Store the atomic positions, velocities and optionally forces at every {\\em NTRAJ} time step on file {\\em TRAJECTORY}. This is the {\\bf default for MD runs}. With the\nadditional keyword XYZ the trajectory is also writthen in xyz-format on the file {\\em\nTRAJEC.xyz}, similarly with the additional keyword DCD a trajectory in dcd-format\n(binary and single precision, as used by CHARMM, X-PLOR and other programs) is written\non the file {\\rm TRAJEC.dcd}. If the keyword SAMPLE is given {\\em NTRAJ} is read from\nthe next line, otherwise the default value for {\\em NTRAJ} is $1$. A negative value of\n{\\em NTRAJ} will disable output of the {\\em TRAJECTORY} file, but e.g. {TRAJEC.xyz}\nwill still be written every {\\em -NTRAJ} steps. A value of 0 for {\\em NTRAJ} will\ndisable writing of the trajectory files alltogether. The TRAJECTORY file is written\nin binary format if the keyword BINARY is present. If FORCES is specified also the\nforces are written together with the positions and velocities into the file\nFTRAJECTORY. It is possible to store the data of a subset of atoms by specifying the\nsuboption RANGE, the smallest and largest index of atoms is read from the next line.\nIf both, SAMPLE and RANGE are given, the RANGE parameters have to come before the\nSAMPLE parameter.",
+ "name": "x_cp2k_section_vdw_d2_settings",
+ "description": "D2 settings.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TRAJECTORY_options",
- "description": "The options given for keyword TRAJECTORY.",
+ "name": "x_cp2k_vdw_scaling_factor",
+ "description": "Scaling factor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -270877,29 +270572,39 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TRAJECTORY_parameters",
- "description": "The parameters for keyword TRAJECTORY.",
+ "name": "x_cp2k_vdw_damping_factor",
+ "description": "Exponential damping prefactor for the van der Waals method.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_vdw_element_settings",
+ "sub_section": "/packages/31/section_definitions/19",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 140,
+ "m_parent_index": 19,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TROTTER_FACTORIZATION_OFF",
- "description": "Do not use Trotter factorization to calculate free energy functional. Remark: Place this keywords only after FREE ENERGY FUNCTIO\\-NAL; before it has no effect. Note: this\nkeyword has {\\em nothing} to do with path integral MD as activated by the keyword PATH\nINTEGRAL and as specified in the section \\&PIMD ... \\&END.",
+ "name": "x_cp2k_section_vdw_element_settings",
+ "description": "Contains element-specific Van der Waals settings.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TROTTER_FACTORIZATION_OFF_options",
- "description": "The options given for keyword TROTTER_FACTORIZATION_OFF.",
+ "name": "x_cp2k_vdw_parameter_element_name",
+ "description": "Name of the element.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -270910,11 +270615,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TROTTER_FACTORIZATION_OFF_parameters",
- "description": "The parameters for keyword TROTTER_FACTORIZATION_OFF.",
+ "name": "x_cp2k_vdw_parameter_c6",
+ "description": "C6 parameter.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_vdw_parameter_radius",
+ "description": "Radius parameter.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -270922,20 +270639,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 141,
+ "m_parent_index": 20,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_TROTTER_FACTOR",
- "description": "Solve $e^{-H/k_BT}$ directly using {\\bf Trotter approximation} $\\left( e^{-pH} \\simeq e^{-pK/2}e^{-pV}e^{-pK/2}\\right)$. The Trotter approximation is twice as fast. The\nTrotter factor is read from the next line (typically 0.001 is very accurate).",
+ "name": "x_cp2k_section_vdw_d3_settings",
+ "description": "D3 settings.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TROTTER_FACTOR_options",
- "description": "The options given for keyword TROTTER_FACTOR.",
+ "name": "x_cp2k_vdw_s6_scaling_factor",
+ "description": "S6 scaling factor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -270943,44 +270660,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TROTTER_FACTOR_parameters",
- "description": "The parameters for keyword TROTTER_FACTOR.",
+ "name": "x_cp2k_vdw_sr6_scaling_factor",
+ "description": "SR6 scaling factor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 142,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_VDW_CORRECTION",
- "description": "An empirical van der Waals correction scheme is applied to pairs of atom types specified with this keyword. This activates reading the corresponding parameters from\nthe \\&VDW ... \\& END in which you have to specify all the VDW parameters between the\nopening and closing section keywords EMPIRICAL CORRECTION and END EMPIRICAL\nCORRECTION. Note that the two possible vdW options, EMPIRICAL CORRECTION and WANNIER\nCORRECTION are mutually exclusive. See \\refkeyword{VDW PARAMETERS} for more details.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VDW_CORRECTION_options",
- "description": "The options given for keyword VDW_CORRECTION.",
+ "name": "x_cp2k_vdw_s8_scaling_factor",
+ "description": "S8 scaling factor.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VDW_CORRECTION_parameters",
- "description": "The parameters for keyword VDW_CORRECTION.",
+ "name": "x_cp2k_vdw_cn_cutoff",
+ "description": "Cutoff for CN calculation.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
@@ -270988,20 +270696,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 143,
+ "m_parent_index": 21,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_VDW_WANNIER",
- "description": "A first-principle van der Waals correction scheme \\cite{psil1,psil2} is applied to selected groups of atoms on which maximally localized Wannier functions (WF) and\ncenters (WFC) have been previously computed. The file WANNIER-CENTER generated upon\nWFC calculation must be present. This activates the reading procedure of the\ncorresponding parameters from the \\&VDW ... \\&END section.",
+ "name": "x_cp2k_section_atomic_kind",
+ "description": "Information one atomic kind.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VDW_WANNIER_options",
- "description": "The options given for keyword VDW_WANNIER.",
+ "name": "x_cp2k_kind_number",
+ "description": "The atomic kind number. For each element there may be multiple kinds specified.\nThis number differentiates them. Not the atomic number.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -271009,29 +270717,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VDW_WANNIER_parameters",
- "description": "The parameters for keyword VDW_WANNIER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 144,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_VGFACTOR",
- "description": "For \\refkeyword{CDFT} runs read the inverse of the gradient optimiser step size ($1/dx$) from the next line. The standard value of \\defaultvalue{10.0} should be fine\nin most situations.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VGFACTOR_options",
- "description": "The options given for keyword VGFACTOR.",
+ "name": "x_cp2k_kind_label",
+ "description": "The label for this atomic kind.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271040,31 +270727,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VGFACTOR_parameters",
- "description": "The parameters for keyword VGFACTOR.",
+ "name": "x_cp2k_kind_number_of_atoms",
+ "description": "The number of atoms with this kind.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_kind_basis_set",
+ "sub_section": "/packages/31/section_definitions/22",
+ "repeats": true
+ }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 145,
+ "m_parent_index": 22,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_VIBRATIONAL_ANALYSIS",
- "description": "Calculate harmonic frequencies by finite differences of first derivatives {\\bf (FD)} (see also keyword \\refkeyword{FINITE DIFFERENCES}), by {\\bf linear response} to ionic\ndisplacements {\\bf (LR)} or from a {\\bf pre-calculated} Hessian {\\bf (IN)}. K-point\nsampling is currently possible using finite differences. If the option GAUSS is\nspecified, additional output is written on the file {\\em VIB1.log} which contains the\nmodes in a style similar to GAUSSIAN 98 output. This file can be read in and\nvisualized with programs like MOLDEN or MOLEKEL. The option SAMPLE reads an integer\nfrom the next line. If this number is 2 an additional file {\\em VIB2.log} containing\nthe lowest modes is written. The {\\bf default} value is 1. If the option ACLIMAX is\nspecified, additional output is written on the file VIB.aclimax which contains the\nmodes in a style readable by aClimax (\\htref{http://www.isis.rl.ac.uk/molecularspectro\nscopy/aclimax/}{http://www.isis.rl.ac.uk/molecularspectroscopy/aclimax/}). If a\nsection {\\bf \\&PROP} is present with the keyword \\refkeyword{DIPOLE MOMENT}[BERRY] or\n\\refkeyword{DIPOLE MOMENT}[RS], the Born charge tensor is calculated on the fly. See\nalso the block \\&LINRES ... \\&END and the keywords \\refkeyword{RESTART} PHESS and\n\\refkeyword{HESSIAN} \\{DISCO,SCHLEGEL,UNIT\\} PARTIAL.",
+ "name": "x_cp2k_section_kind_basis_set",
+ "description": "Description of the basis set used for this kind.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_options",
- "description": "The options given for keyword VIBRATIONAL_ANALYSIS.",
+ "name": "x_cp2k_kind_basis_set_name",
+ "description": "The name of the orbital basis set used for this kind.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271075,77 +270772,71 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_parameters",
- "description": "The parameters for keyword VIBRATIONAL_ANALYSIS.",
+ "name": "x_cp2k_basis_set_number_of_orbital_shell_sets",
+ "description": "Number of orbital shell sets.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 146,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_VMIRROR",
- "description": "For \\refkeyword{CDFT} HDA runs initialise $V$ for the second state as the negative final $V$ value of the first state. Useful in symmetric systems.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VMIRROR_options",
- "description": "The options given for keyword VMIRROR.",
+ "name": "x_cp2k_basis_set_number_of_orbital_shells",
+ "description": "Number of orbital shells.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_VMIRROR_parameters",
- "description": "The parameters for keyword VMIRROR.",
+ "name": "x_cp2k_basis_set_number_of_primitive_cartesian_functions",
+ "description": "Number of primitive Cartesian functions.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 147,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_DOS",
- "description": "Outputs the projected density of states of the Wannier orbitals (file WANNIER\\_DOS) and the KS hamiltonian in the Wannier states representation (file WANNIER\\_HAM). When\nrunning \\refkeyword{MOLECULAR DYNAMICS} CP the files WANNIER\\_DOS and WANNIER\\_HAM\nsolely written at the last step.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_DOS_options",
- "description": "The options given for keyword WANNIER_DOS.",
+ "name": "x_cp2k_basis_set_number_of_cartesian_basis_functions",
+ "description": "Number of Cartesian basis functions.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_DOS_parameters",
- "description": "The parameters for keyword WANNIER_DOS.",
+ "name": "x_cp2k_basis_set_number_of_spherical_basis_functions",
+ "description": "Number of spherical basis functions.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cp2k_basis_set_norm_type",
+ "description": "Norm type.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
}
@@ -271153,83 +270844,179 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 148,
+ "m_parent_index": 23,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_MOLECULAR",
- "description": "Generates effective molecular orbitals from the Wannier representation. It first attributes Wannier orbitals to molecules and then diagonalizes by molecular blocks the\nKS Hamiltonian. Does not work with \\refkeyword{MOLECULAR DYNAMICS} CP.",
- "quantities": [
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_MOLECULAR_options",
- "description": "The options given for keyword WANNIER_MOLECULAR.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_restart_information",
+ "sub_section": "/packages/31/section_definitions/0",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_MOLECULAR_parameters",
- "description": "The parameters for keyword WANNIER_MOLECULAR.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_dbcsr",
+ "sub_section": "/packages/31/section_definitions/1",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_global_settings",
+ "sub_section": "/packages/31/section_definitions/2",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_program_information",
+ "sub_section": "/packages/31/section_definitions/7",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_quickstep_calculation",
+ "sub_section": "/packages/31/section_definitions/8",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_startinformation",
+ "sub_section": "/packages/31/section_definitions/10",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_end_information",
+ "sub_section": "/packages/31/section_definitions/11",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 149,
+ "m_parent_index": 24,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_NPROC",
- "description": "Set the number of mpi tasks to be used for localization. Default is to use all the tasks avalable. The number of tasks is read from the next line and shall be a divisor\nof the number of tasks in a parallel run.",
- "quantities": [
+ "name": "GeometryOptimization",
+ "base_sections": [
+ "/packages/54/section_definitions/9"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_NPROC_options",
- "description": "The options given for keyword WANNIER_NPROC.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_geometry_optimization",
+ "sub_section": "/packages/31/section_definitions/5",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Workflow",
+ "base_sections": [
+ "/packages/54/section_definitions/38"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_md_settings",
+ "sub_section": "/packages/31/section_definitions/14",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_NPROC_parameters",
- "description": "The parameters for keyword WANNIER_NPROC.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_geometry_optimization",
+ "sub_section": "/packages/31/section_definitions/5",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 150,
+ "m_parent_index": 26,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_OPTIMIZATION",
- "description": "Use steepest descent or Jacobi rotation method for the orbital localization. Default are Jacobi rotations.",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_quickstep_settings",
+ "sub_section": "/packages/31/section_definitions/15",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cp2k_section_vdw_settings",
+ "sub_section": "/packages/31/section_definitions/17",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 32,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.cpmd.metainfo.cpmd",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_ATOMS_ATOMIC_CHARGES",
+ "description": "Changes the default charge (0) of the atoms for the initial guess to the values read from the next line. One value per atomic species has to be given.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_OPTIMIZATION_options",
- "description": "The options given for keyword WANNIER_OPTIMIZATION.",
+ "name": "x_cpmd_input_ATOMS_ATOMIC_CHARGES_options",
+ "description": "The options given for keyword ATOMIC_CHARGES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271240,8 +271027,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_OPTIMIZATION_parameters",
- "description": "The parameters for keyword WANNIER_OPTIMIZATION.",
+ "name": "x_cpmd_input_ATOMS_ATOMIC_CHARGES_parameters",
+ "description": "The parameters for keyword ATOMIC_CHARGES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271252,17 +271039,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 151,
+ "m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_PARAMETER",
- "description": "{\\sl W\\_STEP, W\\_EPS, W\\_RAN, W\\_MAXS} are read from the next line. {\\sl W\\_STEP} is the step size of the steepest descent algorithm used in the optimization procedure\n(default value 0.1). {\\sl W\\_EPS} the convergence criteria for the gradient (default\nvalue $1.e-7$). {\\sl W\\_RAN} the amplitude for the initial random rotation of the\nstates (default value 0.0). {\\sl W\\_MAXS} is the maximum steps allowed in the\noptimization (default value 200).",
+ "name": "x_cpmd_section_input_ATOMS_CHANGE_BONDS",
+ "description": "The buildup of the empirical Hessian can be affected. You can either add or delete bonds. The number of changed bonds is read from the next line. This line is followed\nby the description of the bonds. The format is {\\sl \\{ ATOM1 \\ \\ ATOM2 \\ \\ FLAG\\} }.\n\\hfill {\\sl ATOM1} and {\\sl ATOM2} are the numbers of the atoms involved in the bond.\nA {\\sl FLAG} of $-1$ causes a bond to be deleted and a {\\sl FLAG} of $1$ a bond to be\nadded. \\hfill Example: {\\tt \\begin{tabular}{ccc} \\multicolumn{3}{l}{\\bf CHANGE BONDS}\n2 & & 1 & 2 & +1 6 & 8 & -1 \\end{tabular} }",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_PARAMETER_options",
- "description": "The options given for keyword WANNIER_PARAMETER.",
+ "name": "x_cpmd_input_ATOMS_CHANGE_BONDS_options",
+ "description": "The options given for keyword CHANGE_BONDS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271273,8 +271060,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_PARAMETER_parameters",
- "description": "The parameters for keyword WANNIER_PARAMETER.",
+ "name": "x_cpmd_input_ATOMS_CHANGE_BONDS_parameters",
+ "description": "The parameters for keyword CHANGE_BONDS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271285,17 +271072,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 152,
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_REFERENCE",
- "description": "The vector {\\sl W\\_REF} is read from the next line, which consists of 3 coordinates $x, y, z$. These are assumed as the origin for the WFCs positions and related ionic\ncoordinates (i.e. ${\\bf R}_I \\to {\\bf R}_I-(x, y, z)$). The default value is the\ncenter of the supercell, if \\refkeyword{CENTER MOLECULE} keyword is active (Note, that\nthis is implicitely turned on, for calculations with \\refkeyword{SYMMETRY} 0).\nOtherwise it is set to (0,0,0), which is usually not the center of the box. In order\nto get the best results displaying the IONS+CENTERS.xyz file this parameter should be\nset explicitly.",
+ "name": "x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL",
+ "description": "The use of this label activates a spherical gaussian confinement potential in the calculation of the form factor of pseudopotentials. In the next line(s) two parameters\nfor each atomic species must be supplied: the amplitude $\\alpha$ and the cut off\nradius $r_c$. The gaussian spherical amplitude is computed as $A=\\pi ^{3/2}r_c^3\\cdot\n\\alpha$ and the gaussian confinement potential reads \\begin{equation*} V({\\bf G}) =\n\\sum_{\\bf G} A \\cdot |{\\bf G}|\\cdot e^{-G^2r_c^2/4} \\label{pconf} \\end{equation*}\nbeing {\\bf G} the G-vectors, although in practice the loop runs only on the G-shells\n$G=|{\\bf G}|$.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_REFERENCE_options",
- "description": "The options given for keyword WANNIER_REFERENCE.",
+ "name": "x_cpmd_input_ATOMS_CONFINEMENT_POTENTIAL_options",
+ "description": "The options given for keyword CONFINEMENT_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271306,8 +271093,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_REFERENCE_parameters",
- "description": "The parameters for keyword WANNIER_REFERENCE.",
+ "name": "x_cpmd_input_ATOMS_CONFINEMENT_POTENTIAL_parameters",
+ "description": "The parameters for keyword CONFINEMENT_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271318,17 +271105,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 153,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_SERIAL",
- "description": "Requests that the calculation of Wannier functions is performed using the serial code, even in parallel runs.",
+ "name": "x_cpmd_section_input_ATOMS_DUMMY_ATOMS",
+ "description": "The definition of dummy atoms follows this keyword. Three different kinds of dummy atoms are implemented. Type 1 is fixed in space, type 2 lies at the arithmetic mean,\ntype 3 at the center of mass of the coordinates of real atoms. % For types 2, 3 and 4\nyou can also have a % negative weight (NOTE: works only for restraints). The\nfirst line contains the total number of dummy atoms. The following lines start with\nthe type label {\\bf TYPE1, TYPE2, TYPE3, TYPE4}. For type 1 dummy atoms the label is\nfollowed by the Cartesian coordinates. For type 2 and type 3 dummy atoms the first\nnumber specifies the total number of atoms involved in the definition of the dummy\natom. Then the number of these atoms has to be specified on the same line. A negative\nnumber of atoms stands for all atoms. For type 4, the dummy atom is defined as a\nweigthed average of coordinates of real atoms with user-supplied weights. This feature\nis useful e.~g. in constrained dynamics, because allows to modify positions and\nweights of dummy atoms according to some relevant quantity such as forces on selected\natoms. % A negative atom index means that a negative weight is assigned % to this atom\n(works only with restraints) Example: {\\tt \\begin{tabular}{llll}\n\\multicolumn{4}{l}{\\bf DUMMY ATOMS } 3 & & & {\\bf TYPE1} &\n0.0 & 0.0 & 0.0 {\\bf TYPE2} & 2 & 1 & 4 {\\bf TYPE3} & -1\n\\end{tabular} } Note: Indices of dummy atoms always start with total-number-of-atoms\nplus 1. In the case of a Gromos-QM/MM interface simulations with dummy hydrogen atoms\nfor capping, it is total-number-of-atoms plus number-of-dummy-hydrogens plus 1",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_SERIAL_options",
- "description": "The options given for keyword WANNIER_SERIAL.",
+ "name": "x_cpmd_input_ATOMS_DUMMY_ATOMS_options",
+ "description": "The options given for keyword DUMMY_ATOMS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271339,8 +271126,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_SERIAL_parameters",
- "description": "The parameters for keyword WANNIER_SERIAL.",
+ "name": "x_cpmd_input_ATOMS_DUMMY_ATOMS_parameters",
+ "description": "The parameters for keyword DUMMY_ATOMS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271351,17 +271138,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 154,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_TYPE",
- "description": "Indicates the type of Wannier functions. Vanderbilt type is the default.",
+ "name": "x_cpmd_section_input_ATOMS_GENERATE_COORDINATES",
+ "description": "The number of generator atoms for each species are read from the next line. These atoms are used together with the point group information to generate all other atomic\npositions. The input still has to have entries for all atoms but their coordinates are\noverwritten. Also the total number of atoms per species has to be correct.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_TYPE_options",
- "description": "The options given for keyword WANNIER_TYPE.",
+ "name": "x_cpmd_input_ATOMS_GENERATE_COORDINATES_options",
+ "description": "The options given for keyword GENERATE_COORDINATES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271372,8 +271159,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_TYPE_parameters",
- "description": "The parameters for keyword WANNIER_TYPE.",
+ "name": "x_cpmd_input_ATOMS_GENERATE_COORDINATES_parameters",
+ "description": "The parameters for keyword GENERATE_COORDINATES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271384,17 +271171,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 155,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WANNIER_WFNOUT",
- "description": "Controls the printing of Wannier functions. Either all or only some of the functions can be printed. This will be done at the end of each calculation of Wannier functions.\nFor {\\bf PARTIAL} output you have to give the indices of the first and the last\nwannier function to print; the {\\em LIST} directive follows the syntax of\n\\refkeyword{RHOOUT} {\\em BANDS}.",
+ "name": "x_cpmd_section_input_ATOMS_ISOTOPE",
+ "description": "Changes the default masses of the atoms. This keyword has to be followed by {\\sl NSP} lines (number of atom types). In each\nline the new mass (in a.m.u.) of the respective species has to be specified (in order\nof their definition).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_WFNOUT_options",
- "description": "The options given for keyword WANNIER_WFNOUT.",
+ "name": "x_cpmd_input_ATOMS_ISOTOPE_options",
+ "description": "The options given for keyword ISOTOPE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271405,8 +271192,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WANNIER_WFNOUT_parameters",
- "description": "The parameters for keyword WANNIER_WFNOUT.",
+ "name": "x_cpmd_input_ATOMS_ISOTOPE_parameters",
+ "description": "The parameters for keyword ISOTOPE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271417,17 +271204,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 156,
+ "m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD_WOUT",
- "description": "Controls the printing of the CDFT weight(s). If the keyword FULL is set the full weight is written out in the form of a density to WEIGHT-(suff), where (suff) is\ndefined by the kind of the CDFT job. (suff)=WFOPT for single point calculations, while\nfor geometry optimisations and MD two weights are written, (suff)=INIT at the\nbeginning and (suff)=FINAL for the last step. If FULL is not set write out a slice of\nthe weight in gnuplot readable form to WEIGHT-(suff).dat. Parameters WSLICE and WSTEP\nare read from the next line. WSLICE \\defaultvalue{0.5} is if larger than zero the z\ncoordinate of the x-y weight plane to write out divided by the total box height. If\nWSLICE$<0$ the weight at the z coordinate of the first acceptor atom will be used.\nWSTEP \\defaultvalue{1} is the grid point step size for the output.",
+ "name": "x_cpmd_section_input_ATOMS_MOVIE_TYPE",
+ "description": "Assign special movie atom types to the species. The types are read from the next line. Values from 0 to 5 were allowed in the original MOVIE format.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WOUT_options",
- "description": "The options given for keyword WOUT.",
+ "name": "x_cpmd_input_ATOMS_MOVIE_TYPE_options",
+ "description": "The options given for keyword MOVIE_TYPE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271438,8 +271225,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_WOUT_parameters",
- "description": "The parameters for keyword WOUT.",
+ "name": "x_cpmd_input_ATOMS_MOVIE_TYPE_parameters",
+ "description": "The parameters for keyword MOVIE_TYPE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271450,17 +271237,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 157,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_CPMD",
- "description": "General control parameters for calculation (\\textbf{required}).",
+ "name": "x_cpmd_section_input_ATOMS",
+ "description": "Atoms and pseudopotentials and related parameters (\\textbf{required}).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_default_keyword",
- "description": "The parameters that are present in the section CPMD even without a keyword.",
+ "name": "x_cpmd_input_ATOMS_default_keyword",
+ "description": "The parameters that are present in the section ATOMS even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -271473,1161 +271260,644 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ALEXANDER_MIXING",
- "sub_section": "/packages/30/section_definitions/14",
+ "name": "x_cpmd_section_input_ATOMS_ATOMIC_CHARGES",
+ "sub_section": "/packages/32/section_definitions/0",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ALLTOALL",
- "sub_section": "/packages/30/section_definitions/15",
+ "name": "x_cpmd_section_input_ATOMS_CHANGE_BONDS",
+ "sub_section": "/packages/32/section_definitions/1",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ANDERSON_MIXING",
- "sub_section": "/packages/30/section_definitions/16",
+ "name": "x_cpmd_section_input_ATOMS_CONFINEMENT_POTENTIAL",
+ "sub_section": "/packages/32/section_definitions/2",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ANNEALING",
- "sub_section": "/packages/30/section_definitions/17",
+ "name": "x_cpmd_section_input_ATOMS_DUMMY_ATOMS",
+ "sub_section": "/packages/32/section_definitions/3",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BENCHMARK",
- "sub_section": "/packages/30/section_definitions/18",
+ "name": "x_cpmd_section_input_ATOMS_GENERATE_COORDINATES",
+ "sub_section": "/packages/32/section_definitions/4",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BERENDSEN",
- "sub_section": "/packages/30/section_definitions/19",
+ "name": "x_cpmd_section_input_ATOMS_ISOTOPE",
+ "sub_section": "/packages/32/section_definitions/5",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BFGS",
- "sub_section": "/packages/30/section_definitions/20",
+ "name": "x_cpmd_section_input_ATOMS_MOVIE_TYPE",
+ "sub_section": "/packages/32/section_definitions/6",
"repeats": true
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_BASIS",
+ "description": "Atomic basis sets for properties or initial guess",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BLOCKSIZE_STATES",
- "sub_section": "/packages/30/section_definitions/21",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_BASIS_default_keyword",
+ "description": "The parameters that are present in the section BASIS even without a keyword.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM",
+ "description": "Freeze the quantum atoms and performs a classical MD on the others (in QMMM mode only !).",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION",
- "sub_section": "/packages/30/section_definitions/22",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_FREEZE_QUANTUM_options",
+ "description": "The options given for keyword FREEZE_QUANTUM.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BOX_WALLS",
- "sub_section": "/packages/30/section_definitions/23",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_FREEZE_QUANTUM_parameters",
+ "description": "The parameters for keyword FREEZE_QUANTUM.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY",
+ "description": "Not documented",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_BROYDEN_MIXING",
- "sub_section": "/packages/30/section_definitions/24",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_FULL_TRAJECTORY_options",
+ "description": "The options given for keyword FULL_TRAJECTORY.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CAYLEY",
- "sub_section": "/packages/30/section_definitions/25",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_FULL_TRAJECTORY_parameters",
+ "description": "The parameters for keyword FULL_TRAJECTORY.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CLASSIC_PRINT_COORDINATES",
+ "description": "Not documented",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CDFT",
- "sub_section": "/packages/30/section_definitions/26",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_PRINT_COORDINATES_options",
+ "description": "The options given for keyword PRINT_COORDINATES.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CENTER_MOLECULE",
- "sub_section": "/packages/30/section_definitions/27",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_PRINT_COORDINATES_parameters",
+ "description": "The parameters for keyword PRINT_COORDINATES.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CLASSIC_PRINT_FF",
+ "description": "Not documented",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CHECK_MEMORY",
- "sub_section": "/packages/30/section_definitions/28",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_PRINT_FF_options",
+ "description": "The options given for keyword PRINT_FF.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CLASSTRESS",
- "sub_section": "/packages/30/section_definitions/29",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_PRINT_FF_parameters",
+ "description": "The parameters for keyword PRINT_FF.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CLASSIC",
+ "description": "Simple classical code interface",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CMASS",
- "sub_section": "/packages/30/section_definitions/30",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CLASSIC_default_keyword",
+ "description": "The parameters that are present in the section CLASSIC even without a keyword.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
+ "sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_COMBINE_SYSTEMS",
- "sub_section": "/packages/30/section_definitions/31",
+ "name": "x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM",
+ "sub_section": "/packages/32/section_definitions/9",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_COMPRESS",
- "sub_section": "/packages/30/section_definitions/32",
+ "name": "x_cpmd_section_input_CLASSIC_FULL_TRAJECTORY",
+ "sub_section": "/packages/32/section_definitions/10",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
+ "m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS",
- "sub_section": "/packages/30/section_definitions/33",
+ "name": "x_cpmd_section_input_CLASSIC_PRINT_COORDINATES",
+ "sub_section": "/packages/32/section_definitions/11",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
+ "m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CONVERGENCE",
- "sub_section": "/packages/30/section_definitions/34",
+ "name": "x_cpmd_section_input_CLASSIC_PRINT_FF",
+ "sub_section": "/packages/32/section_definitions/12",
"repeats": true
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_ALEXANDER_MIXING",
+ "description": "Mixing used during optimization of geometry or molecular dynamics. Parameter read in the next line.\n\n\\textbf{Default} value is \\defaultvalue{0.9}",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 21,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_CZONES",
- "sub_section": "/packages/30/section_definitions/35",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ALEXANDER_MIXING_options",
+ "description": "The options given for keyword ALEXANDER_MIXING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 22,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DAMPING",
- "sub_section": "/packages/30/section_definitions/36",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ALEXANDER_MIXING_parameters",
+ "description": "The parameters for keyword ALEXANDER_MIXING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_ALLTOALL",
+ "description": "Perform the matrix transpose (AllToAll communication) in the 3D FFT using single/double precision numbers. Default is to use double precision numbers.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 23,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION",
- "sub_section": "/packages/30/section_definitions/37",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ALLTOALL_options",
+ "description": "The options given for keyword ALLTOALL.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 24,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER",
- "sub_section": "/packages/30/section_definitions/38",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ALLTOALL_parameters",
+ "description": "The parameters for keyword ALLTOALL.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_ANDERSON_MIXING",
+ "description": "Anderson mixing for the electronic density during self-consistent iterations. In the next line the parameter (between 0 and 1) for the Anderson mixing is read.\n\n\\textbf{Default} is \\defaultvalue{0.2}.\n\nWith the additional option $N=n$ a mixing parameter can be specified for different\nthreshold densities. $n$ different thresholds can be set. The program reads $n$ lines,\neach with a threshold density and an Anderson mixing parameter.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 25,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DEBUG_CODE",
- "sub_section": "/packages/30/section_definitions/39",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ANDERSON_MIXING_options",
+ "description": "The options given for keyword ANDERSON_MIXING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 26,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DEBUG_FILEOPEN",
- "sub_section": "/packages/30/section_definitions/40",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ANDERSON_MIXING_parameters",
+ "description": "The parameters for keyword ANDERSON_MIXING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_ANNEALING",
+ "description": "Scale the ionic, electronic, or cell velocities every time step. The scaling factor is read from the next line.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 27,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DEBUG_FORCES",
- "sub_section": "/packages/30/section_definitions/41",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ANNEALING_options",
+ "description": "The options given for keyword ANNEALING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 28,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DEBUG_MEMORY",
- "sub_section": "/packages/30/section_definitions/42",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ANNEALING_parameters",
+ "description": "The parameters for keyword ANNEALING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BENCHMARK",
+ "description": "This keyword is used to control some special features related to benchmarks. If you want to know more, have a look in the source code.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 29,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DEBUG_NOACC",
- "sub_section": "/packages/30/section_definitions/43",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BENCHMARK_options",
+ "description": "The options given for keyword BENCHMARK.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 30,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DIIS_MIXING",
- "sub_section": "/packages/30/section_definitions/44",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BENCHMARK_parameters",
+ "description": "The parameters for keyword BENCHMARK.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BERENDSEN",
+ "description": "Use a simple Berendsen-type thermostat\\cite{Berendsen84} to control the respective temperature of ions, electrons, or cell. The target temperature and time constant\n$\\tau$ (in a.u.) are read from the next line. These thermostats are a gentler\nalternative to the \\refkeyword{TEMPCONTROL} mechanism to thermalize a system. For\nproduction runs, please use the corresponding \\refkeyword{NOSE} or\n\\refkeyword{LANGEVIN} thermostats, as the Berendsen scheme does not represent any\ndefined statistical mechanical ensemble.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 31,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS",
- "sub_section": "/packages/30/section_definitions/45",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BERENDSEN_options",
+ "description": "The options given for keyword BERENDSEN.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 32,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DISTRIBUTE_FNL",
- "sub_section": "/packages/30/section_definitions/46",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BERENDSEN_parameters",
+ "description": "The parameters for keyword BERENDSEN.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BFGS",
+ "description": "Use a quasi-Newton method for optimization of the ionic positions. The approximated Hessian is updated using the Broyden-Fletcher-Goldfarb-Shano\nprocedure~\\cite{Fletcher80}.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 33,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_DISTRIBUTED_LINALG",
- "sub_section": "/packages/30/section_definitions/47",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BFGS_options",
+ "description": "The options given for keyword BFGS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 34,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ELECTRONIC_SPECTRA",
- "sub_section": "/packages/30/section_definitions/48",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BFGS_parameters",
+ "description": "The parameters for keyword BFGS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BLOCKSIZE_STATES",
+ "description": "Parameter read in from next line. {\\sl NSTBLK} Defines the minimal number of states used per processor in the distributed linear algebra calculations. {\\bf Default} is to\nequally distribute states over all processors.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 35,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ELECTROSTATIC_POTENTIAL",
- "sub_section": "/packages/30/section_definitions/49",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BLOCKSIZE_STATES_options",
+ "description": "The options given for keyword BLOCKSIZE_STATES.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 36,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ELF",
- "sub_section": "/packages/30/section_definitions/50",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BLOCKSIZE_STATES_parameters",
+ "description": "The parameters for keyword BLOCKSIZE_STATES.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION",
+ "description": "Computes the Bogoliubov correction for the energy of the Trotter approximation or not. {\\bf Default} is {\\bf no Bogoliubov correction}.\n\nThe keyword has to appear after \\refkeyword{FREE ENERGY FUNCTIONAL}.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 37,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_EMASS",
- "sub_section": "/packages/30/section_definitions/51",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BOGOLIUBOV_CORRECTION_options",
+ "description": "The options given for keyword BOGOLIUBOV_CORRECTION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 38,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_ENERGYBANDS",
- "sub_section": "/packages/30/section_definitions/52",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BOGOLIUBOV_CORRECTION_parameters",
+ "description": "The parameters for keyword BOGOLIUBOV_CORRECTION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BOX_WALLS",
+ "description": "The thickness parameter for soft, reflecting QM-box walls is read from the next line. This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow\n-{\\bf p}_I$) when they reach the walls of the simulation supercell in the case in\nwhich no periodic boundary conditions are applied. Specifically, in the unidimensional\nsurface-like case, molecules departing from the surface are reflected back along the\ndirection orthogonal to the surface, whereas in the bidimensional polymer-like case,\nthey are reflected back in the two dimensons orthogonal to the \"polymer\" axis.\nWarning: This procedure, although keeping your particles inside the cell, affect the\nmomentum conservation. This feature is {\\bf disabled by default}",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 39,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_EXTERNAL_POTENTIAL",
- "sub_section": "/packages/30/section_definitions/53",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BOX_WALLS_options",
+ "description": "The options given for keyword BOX_WALLS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 40,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_EXTRAPOLATE_CONSTRAINT",
- "sub_section": "/packages/30/section_definitions/54",
- "repeats": true
- },
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BOX_WALLS_parameters",
+ "description": "The parameters for keyword BOX_WALLS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_CPMD_BROYDEN_MIXING",
+ "description": "Parameters read in from next line. {\\sl BROYMIX, ECUTBROY, W02BROY, NFRBROY, IBRESET, KERMIX} These mean: \\hfill\\smallskip {\\sl BROYMIX}: \\hfill\\begin{minipage}[t]{10cm}\nInitial mixing, e.g. $0.1$; \\textbf{default} value is \\defaultvalue{0.5}\n\\end{minipage} {\\sl ECUTBROY:} \\hfill\\begin{minipage}[t]{10cm} Cutoff for Broyden\nmixing. \\defaultvalue{DUAL*ECUT} is the best choice and the \\textbf{default}\n\\end{minipage} {\\sl W02BROY:} \\hfill\\begin{minipage}[t]{10cm} $w_0^2$ parameter of\nJohnson~\\cite{Johnson88}. \\textbf{Default} \\defaultvalue{0.01} \\end{minipage} {\\sl\nNFRBROY:} \\hfill\\begin{minipage}[t]{10cm} Number of Anderson mixing steps done before\nBroyden mixing. \\textbf{Default} is \\defaultvalue{0} \\end{minipage} {\\sl IBRESET:}\n\\hfill\\begin{minipage}[t]{10cm} Number of Broyden vectors. $5$ is usually a good value\nand the default. \\end{minipage} {\\sl KERMIX:} \\hfill\\begin{minipage}[t]{10cm} Kerker\nmixing according to the original deinition of Ref.~\\cite{Kerker}. By default the\nmixing parameter is set to 0. \\end{minipage} You can also specify some parameters\nwith the following syntax: \\textbf{[BROYMIX=}\\textsl{BROYMIX}\\textbf{]}\n\\textbf{[ECUTBROY=}\\textsl{ECUTBROY}\\textbf{]}\n\\textbf{[W02BROY=}\\textsl{W02BROY}\\textbf{]}\n\\textbf{[NFRBROY=}\\textsl{NFRBROY}\\textbf{]}\n\\textbf{[IBRESET=}\\textsl{IBRESET}\\textbf{]}\n\\textbf{[KERMIX=}\\textsl{KERMIX}\\textbf{]} Finally, you can use the keyword {\\bf\nDEFAULT} to use the default values.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 41,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_EXTRAPOLATE_WFN",
- "sub_section": "/packages/30/section_definitions/55",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BROYDEN_MIXING_options",
+ "description": "The options given for keyword BROYDEN_MIXING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 42,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_FFTW_WISDOM",
- "sub_section": "/packages/30/section_definitions/56",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 43,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_FILE_FUSION",
- "sub_section": "/packages/30/section_definitions/57",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 44,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_FILEPATH",
- "sub_section": "/packages/30/section_definitions/58",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 45,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_FINITE_DIFFERENCES",
- "sub_section": "/packages/30/section_definitions/59",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 46,
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- {
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- "m_parent_index": 140,
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- "repeats": true
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- {
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- "m_parent_index": 141,
- "m_parent_sub_section": "sub_sections",
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- "repeats": true
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- {
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- "m_parent_index": 142,
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- "name": "x_cpmd_section_input_CPMD_WOUT",
- "sub_section": "/packages/30/section_definitions/156",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_BROYDEN_MIXING_parameters",
+ "description": "The parameters for keyword BROYDEN_MIXING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 158,
+ "m_parent_index": 25,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_ACM0",
- "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 0.~\\cite{acm0,adamo2000} This only works for isolated systems and\nshould only be used if an excessive amount of CPU time is available.",
+ "name": "x_cpmd_section_input_CPMD_CAYLEY",
+ "description": "Used to propagate the Kohn-Sham orbitals in \\refkeyword{MOLECULAR DYNAMICS} EH and \\refkeyword{PROPAGATION SPECTRA}. At present is the only propagation scheme availabe.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_ACM0_options",
- "description": "The options given for keyword ACM0.",
+ "name": "x_cpmd_input_CPMD_CAYLEY_options",
+ "description": "The options given for keyword CAYLEY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272638,8 +271908,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_ACM0_parameters",
- "description": "The parameters for keyword ACM0.",
+ "name": "x_cpmd_input_CPMD_CAYLEY_parameters",
+ "description": "The parameters for keyword CAYLEY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272650,17 +271920,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 159,
+ "m_parent_index": 26,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_ACM1",
- "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 1.~\\cite{adamo2000,acm1} The parameter is read from the next line.\nThis only works for isolated systems and should only be used if an excessive amount of\nCPU time is available.",
+ "name": "x_cpmd_section_input_CPMD_CDFT",
+ "description": "The main switch for constrained DFT. Parameters $N_\\text{c}$, $V_\\text{init}$, and MAXSTEP are read from the next line. {\\bf NEWTON}, {\\bf DEKKER} (\\defaultvalue{off})\nare switches to enable either the Newton or the Dekker optimisation scheme for the\nconstraint. If neither of those are set a simple gradient scheme is used. {\\bf SPIN}\n(\\defaultvalue{off}) if activated the constraint will act on the spin density instead\nof the charge density. This may help against excessive spin contamination. {\\bf ALL}\n(\\defaultvalue{off}) activates dual spin and charge constraint, all inputs for\n$N_\\text{c}$ and $V_\\text{init}$ have to be given twice (first for charge then for\nspin) {\\bf PCGFI} (\\defaultvalue{off}) instructs CPMD to do PCG for the first V\noptimisation cycle regardles of the choice of optimiser. {\\bf RESWF}\n(\\defaultvalue{off}) if activated this switch re-initialises the wavefunction after\neach $V$ optimisation step. This is useful if the wavefunction convergence between the\noptimisation steps is slow. Usage in conjunction with \\refkeyword{INITIALIZE\nWAVEFUNCTION} RANDOM may help. {\\bf NOCCOR} (\\defaultvalue{off}) if activated this\nswitch turns off cutoff correction for the forces. {\\bf HDA} (\\defaultvalue{off}) if\nactivated this switch turns on the calculation of the transition matrix element\nbetween the constrained states given by $N_\\text{c}$ and $\\hat{N}_\\text{c}$ which is\nthen read from the second line. For this keyword to take effect the\n\\refkeyword{OPTIMIZE WAVEFUNCTION} option has to be activated. Sub-options of {\\bf\nHDA} {\\bf AUTO} (\\defaultvalue{off}) if activated this switch lets CPMD choose the\nconstraint values for the transition matrix calculation. $N_\\text{c}$ is chosen from\nthe initial charge distribution and $\\hat{N}_\\text{c}=-N_\\text{c}$. It might be a good\nidea to use \\refkeyword{INITIALIZE WAVEFUNCTION} ATOMS and \\refkeyword{ATOMIC CHARGES}\n(\\&ATOM section) so that CPMD initialises the wavefunction with the desired pseudo\nwavefunction. {\\bf PHIOUT} (\\defaultvalue{off}) if activated this switch tells CPMD to\nwrite out the overlap matrices $\\Phi_\\text{AA},\\Phi_\\text{BB},\\Phi_\\text{AB},$ and\n$\\Phi_\\text{BA}$ to the file PHI\\_MAT. {\\bf PROJECT} (\\defaultvalue{off}) if activated\nthis switch lets CPMD read in two reference states from RESTART.REF1 and RESTART.REF2\nafter the actual HDA calculation in order to project the two constrained states on\nthem and thus calculate the diabatic transition matrix element in an orthogonalised\n``dressed'' basis. If CDFT is activated the program writes the current $V$ value to\nCDFT\\_RESTART everytime the RESTART file is written.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_ACM1_options",
- "description": "The options given for keyword ACM1.",
+ "name": "x_cpmd_input_CPMD_CDFT_options",
+ "description": "The options given for keyword CDFT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272671,8 +271941,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_ACM1_parameters",
- "description": "The parameters for keyword ACM1.",
+ "name": "x_cpmd_input_CPMD_CDFT_parameters",
+ "description": "The parameters for keyword CDFT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272683,17 +271953,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 160,
+ "m_parent_index": 27,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_ACM3",
- "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 3.~\\cite{adamo2000,acm3} The three needed parameters are read from\nthe next line. This only works for isolated systems and should only be used if an\nexcessive amount of CPU time is available.",
+ "name": "x_cpmd_section_input_CPMD_CENTER_MOLECULE",
+ "description": "The center of mass is moved/not moved to the center of the computational box in a calculation with the cluster option. This is only done when the coordinates are read\nfrom the input file.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_ACM3_options",
- "description": "The options given for keyword ACM3.",
+ "name": "x_cpmd_input_CPMD_CENTER_MOLECULE_options",
+ "description": "The options given for keyword CENTER_MOLECULE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272704,8 +271974,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_ACM3_parameters",
- "description": "The parameters for keyword ACM3.",
+ "name": "x_cpmd_input_CPMD_CENTER_MOLECULE_parameters",
+ "description": "The parameters for keyword CENTER_MOLECULE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272716,17 +271986,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 161,
+ "m_parent_index": 28,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_BECKE_BETA",
- "description": "Change the $\\beta$ parameter in Becke's exchange functional~\\cite{Becke88} to the value given on the next line.",
+ "name": "x_cpmd_section_input_CPMD_CHECK_MEMORY",
+ "description": "Check sanity of all dynamically allocated arrays whenever a change in the allocation is done. By default memory is checked only at break points.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_BECKE_BETA_options",
- "description": "The options given for keyword BECKE_BETA.",
+ "name": "x_cpmd_input_CPMD_CHECK_MEMORY_options",
+ "description": "The options given for keyword CHECK_MEMORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272737,8 +272007,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_BECKE_BETA_parameters",
- "description": "The parameters for keyword BECKE_BETA.",
+ "name": "x_cpmd_input_CPMD_CHECK_MEMORY_parameters",
+ "description": "The parameters for keyword CHECK_MEMORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272749,17 +272019,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 162,
+ "m_parent_index": 29,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE",
- "description": "Specifies the range and the granularity of the lookup table for the local exchange- correlation energy and potential. The number of table entries and the maximum density\nhave to be given on the next line. Note that this keyword is only relevant when using\n\\refkeyword{OLDCODE} and even then it is set to \\textbf{NO} be default. Previous\ndefault values were 30000 and 2.0.",
+ "name": "x_cpmd_section_input_CPMD_CLASSTRESS",
+ "description": "Not documented.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_EXCHANGE_CORRELATION_TABLE_options",
- "description": "The options given for keyword EXCHANGE_CORRELATION_TABLE.",
+ "name": "x_cpmd_input_CPMD_CLASSTRESS_options",
+ "description": "The options given for keyword CLASSTRESS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272770,8 +272040,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_EXCHANGE_CORRELATION_TABLE_parameters",
- "description": "The parameters for keyword EXCHANGE_CORRELATION_TABLE.",
+ "name": "x_cpmd_input_CPMD_CLASSTRESS_parameters",
+ "description": "The parameters for keyword CLASSTRESS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272782,17 +272052,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 163,
+ "m_parent_index": 30,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_FUNCTIONAL",
- "description": "Single keyword for setting up XC-functionals. Available functionals are NONE, SONLY, LDA (in PADE form), \\goodbreak BONLY, BP, BLYP, XLYP, GGA (=PW91), PBE, PBES, REVPBE,\n\\goodbreak HCTH, OPTX, OLYP, TPSS, PBE0, B1LYP, B3LYP, X3LYP,PBES, \\goodbreak HSE06",
+ "name": "x_cpmd_section_input_CPMD_CMASS",
+ "description": "The fictitious mass of the cell in atomic units is read from the next line. \\textbf{Default} value is \\defaultvalue{200}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_FUNCTIONAL_options",
- "description": "The options given for keyword FUNCTIONAL.",
+ "name": "x_cpmd_input_CPMD_CMASS_options",
+ "description": "The options given for keyword CMASS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272803,8 +272073,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_FUNCTIONAL_parameters",
- "description": "The parameters for keyword FUNCTIONAL.",
+ "name": "x_cpmd_input_CPMD_CMASS_parameters",
+ "description": "The parameters for keyword CMASS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272815,17 +272085,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 164,
+ "m_parent_index": 31,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_GRADIENT_CORRECTION",
- "description": "Individual components of gradient corrected functionals can be selected. Rarely needed anymore, use the \\refkeyword{FUNCTIONAL} keyword instead. Functionals implemented are\nfor the exchange energy: {\\bf BECKE88}~\\cite{Becke88}, {\\bf GGAX}~\\cite{Perdew92} {\\bf\nPBEX}~\\cite{Perdew96}, {\\bf REVPBEX}~\\cite{Zhang98}, \\goodbreak{\\bf\nHCTH}~\\cite{Handy98}, {\\bf OPTX}~\\cite{Optx},{\\bf PBESX}~\\cite{Perdew07} and for the\ncorrelation part: {\\bf PERDEW86}~\\cite{Perdew86}, {\\bf LYP}~\\cite{Lee88}, {\\bf\nGGAC}~\\cite{Perdew92}, {\\bf PBEC} \\cite{Perdew96}, {\\bf REVPBEC} \\cite{Zhang98}, {\\bf\nHCTH} \\cite{Handy98} {\\bf OLYP}~\\cite{Optx},{\\bf PBESC}~\\cite{Perdew07}. Note that\nfor HCTH, exchange and correlation are treated as a unique functional. The keywords\n{\\bf EXCHANGE} and {\\bf CORRELATION} can be used for the default functionals\n(currently BECKE88 and PERDEW86). If no functionals are specified the default\nfunctionals for exchange and correlation are used.",
+ "name": "x_cpmd_section_input_CPMD_COMBINE_SYSTEMS",
+ "description": "Read in two wavefunctions from RESTART.R1 and RESTART.R2 and combine them into RESTART.1 which can then be used in an FODFT calculations. The option NONORTH disables\northogonalisation of the combined WF's. Parameters NTOT1, NTOT2, NSUP1, NSUP2 are read\nfrom the next line. NTOT1/NTOT2 total number of electrons in state 1/2 (mandatory).\nNSUP1/NSUP2 number of alpha electrons in state 1/2 (only LSD). If the option REFLECT\nis given a fifth parameter (CM\\_DIR) is read and the WF given in RESTART.R2 will be\neither mirrored through the centre of the box (CM\\_DIR=0), mirrored through the\ncentral yz-plane of the box (CM\\_DIR=1) or if CM\\_DIR=4 mirrored through the central\nyz-plane and translated in x direction by CM\\_DR (sixth parameter to be read). If the\noption SAB is set, write out the overlap matrix element between orbitals K and L.\nParameters K and L are read from the next line. After combining the wavefunctions CPMD\nwill exit. For this option to work the RESTART option and \\refkeyword{OPTIMIZE\nWAVEFUNCTION} have to be activated.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_GRADIENT_CORRECTION_options",
- "description": "The options given for keyword GRADIENT_CORRECTION.",
+ "name": "x_cpmd_input_CPMD_COMBINE_SYSTEMS_options",
+ "description": "The options given for keyword COMBINE_SYSTEMS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272836,8 +272106,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_GRADIENT_CORRECTION_parameters",
- "description": "The parameters for keyword GRADIENT_CORRECTION.",
+ "name": "x_cpmd_input_CPMD_COMBINE_SYSTEMS_parameters",
+ "description": "The parameters for keyword COMBINE_SYSTEMS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272848,17 +272118,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 165,
+ "m_parent_index": 32,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_HARTREE",
- "description": "Do a Hartree calculation. Only of use for testing purposes.",
+ "name": "x_cpmd_section_input_CPMD_COMPRESS",
+ "description": "Write the wavefunctions with nn bytes precision to the restart file. Possible choices are \\texttt{WRITE32}, \\texttt{WRITE16}, \\texttt{WRITE8} and \\texttt{WRITEAO}.\n\\texttt{WRITE32} corresponds to the compress option in older versions.\n\\texttt{WRITEAO} stores the wavefunction as a projection on atomic basis sets. The\natomic basis set can be specified in the section \\&BASIS \\ldots \\&END. If this input\nsection is missing a default basis from Slater type orbitals is constructed. See\nsection~\\ref{input:basis} for more details.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_HARTREE_options",
- "description": "The options given for keyword HARTREE.",
+ "name": "x_cpmd_input_CPMD_COMPRESS_options",
+ "description": "The options given for keyword COMPRESS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272869,8 +272139,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_HARTREE_parameters",
- "description": "The parameters for keyword HARTREE.",
+ "name": "x_cpmd_input_CPMD_COMPRESS_parameters",
+ "description": "The parameters for keyword COMPRESS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272881,17 +272151,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 166,
+ "m_parent_index": 33,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_HFX_SCREENING",
- "description": "Read value from the next line. Perform the calculation of exact exchange using Wannier functions. Orbital pairs are screened according to the distance of the Wannier\ncenters {\\sl WFC}, the value of the integrals {\\sl EPS\\_INT}, or only the diagonal\nterms are included ({\\sl DIAG}). {\\sl RECOMPUTE\\_TWO\\_INT\\_LIST\\_EVERY} allows to set\nhow often the integral list is recomputed.",
+ "name": "x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS",
+ "description": "For the electrons, the keyword is equivalent to \\refkeyword{PCG}. The \\texttt{NOPRECONDITIONING} parameter only applies for electrons. For the ions the\nconjugate gradients scheme is used to relax the atomic positions.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_HFX_SCREENING_options",
- "description": "The options given for keyword HFX_SCREENING.",
+ "name": "x_cpmd_input_CPMD_CONJUGATE_GRADIENTS_options",
+ "description": "The options given for keyword CONJUGATE_GRADIENTS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272902,8 +272172,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_HFX_SCREENING_parameters",
- "description": "The parameters for keyword HFX_SCREENING.",
+ "name": "x_cpmd_input_CPMD_CONJUGATE_GRADIENTS_parameters",
+ "description": "The parameters for keyword CONJUGATE_GRADIENTS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272914,17 +272184,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 167,
+ "m_parent_index": 34,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_LDA_CORRELATION",
- "description": "The LDA correlation functional is specified. Possible functionals are {\\bf NO} (no correlation functional), {\\bf PZ}~\\cite{Perdew81}, \\penalty 1000 {\\bf\nVWN}~\\cite{Vosko80}, {\\bf LYP}~\\cite{Lee88} and {\\bf PW}~\\cite{Perdew91}. Default is\nthe {\\bf PZ}, the Perdew and Zunger fit to the data of Ceperley and\nAlder~\\cite{Ceperley80}.",
+ "name": "x_cpmd_section_input_CPMD_CONVERGENCE",
+ "description": "The adaptive convergence criteria for the wavefunction during a geometry optimization are specified. For more informations, see~\\cite{LSCAL}. The ratio {\\sl TOLAD} between\nthe smallest maximum component of the nuclear gradient reached so far and the maximum\nallowed component of the electronic {\\bf gradient} is specified with {\\bf CONVERGENCE\nADAPT}. This criterion is switched off once the value {\\sl TOLOG} given with {\\bf\nCONVERGENCE ORBITALS} is reached. By default, the adaptive gradient criterion is not\nactive. A reasonable value for the parameter {\\sl TOLAD} is 0.02.\n\nIf the parameter {\\sl TOLENE} is given with {\\bf CONVERGENCE ENERGY}, in addition to\nthe gradient criterion for the wavefunction, the energy change between two\nwavefunction optimization cycles must be smaller than the energy change of the last\naccepted geometry change multiplied by {\\sl TOLENE} for the wavefunction to be\nconsidered converged. By default, the adaptive energy criterion is not active. It is\nparticularly useful for {\\bf transition state search} with P-RFO, where the trust\nradius is based on the quality of energy prediction. A reasonable value for {\\sl\nTOLENE} is 0.05.\n\nTo save CPU time, the gradient on the ions is only calculated if the wavefunction is\nalmost converged. The parameter {\\sl TOLFOR} given with {\\bf CONVERGENCE CALFOR} is\nthe ratio between the convergence criteria for the wavefunction and the criteria\nwhether the gradient on the ions is to be calculated. \\textbf{Default} value for {\\sl\nTOLFOR} is \\defaultvalue{3.0}.\n\nIf the wavefunction is very slowly converging during a geometry optimization, a small\nnuclear displacement can help. The parameter {\\sl NSTCNV} is given with {\\bf\nCONVERGENCE RELAX}. Every {\\sl NSTCNV} wavefunction optimization cycles, the\nconvergence criteria for the wavefunction are relaxed by a factor of two. A geometry\noptimization step resets the criteria to the unrelaxed values. By default, the\ncriteria for wavefunction convergence are never relaxed.\n\nWhen starting a geometry optimization from an unconverged wavefunction, the nuclear\ngradient and therefore the adaptive tolerance of the electronic gradient is not known.\nTo avoid the {\\bf full convergence} criterion to be applied at the beginning, a\nconvergence criterion for the wavefunction of the initial geometry can be supplied\nwith {\\bf CONVERGENCE INITIAL}. By default, the initial convergence criterion is equal\nto the full convergence criterion.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_LDA_CORRELATION_options",
- "description": "The options given for keyword LDA_CORRELATION.",
+ "name": "x_cpmd_input_CPMD_CONVERGENCE_options",
+ "description": "The options given for keyword CONVERGENCE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272935,8 +272205,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_LDA_CORRELATION_parameters",
- "description": "The parameters for keyword LDA_CORRELATION.",
+ "name": "x_cpmd_input_CPMD_CONVERGENCE_parameters",
+ "description": "The parameters for keyword CONVERGENCE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272947,17 +272217,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 168,
+ "m_parent_index": 35,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_LR_KERNEL",
- "description": "Use another functional for the linear response kernel.",
+ "name": "x_cpmd_section_input_CPMD_CZONES",
+ "description": "Activates convergence zones for the wavefunction during the \\refkeyword{CDFT} constraint minimisation. If SET is set the parameters CZONE1, CZONE2, and CZONE3 are\nread from the next line and CZLIMIT1 and CZLIMIT2 from the line after. CZONE1\n\\defaultvalue{$10^{-3}$},CZONE2 \\defaultvalue{$10^{-4}$},CZONE3\n\\defaultvalue{$10^{-5}$} $\\in \\mathbb{R}_+$ are the orbital convergences in zones 1-3,\nrespectively. CZLIMIT1 \\defaultvalue{0.3}, CZLIMIT2 \\defaultvalue{0.1} $\\in\n\\mathbb{R}_+$ define the boundaries between zone 1-2 and 2-3, respectively.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_LR_KERNEL_options",
- "description": "The options given for keyword LR_KERNEL.",
+ "name": "x_cpmd_input_CPMD_CZONES_options",
+ "description": "The options given for keyword CZONES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272968,8 +272238,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_LR_KERNEL_parameters",
- "description": "The parameters for keyword LR_KERNEL.",
+ "name": "x_cpmd_input_CPMD_CZONES_parameters",
+ "description": "The parameters for keyword CZONES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -272980,17 +272250,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 169,
+ "m_parent_index": 36,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_NEWCODE",
- "description": "Switch to select one out of two versions of code to calculate exchange-correlation functionals. NEWCODE is the default, but not all functionals are available with\nNEWCODE, if you select one of these, \\refkeyword{OLDCODE} is used automatically.\nNEWCODE is highly recommended for all new projects and especially for vector\ncomputers, also some of the newer functionality is untested or non-functional with\nOLDCODE.",
+ "name": "x_cpmd_section_input_CPMD_DAMPING",
+ "description": "Add a damping factor $f_{damp}(x) = - \\gamma \\cdot v(x)$ to the ionic, electronic, or cell forces in every time step. The scaling factor $\\gamma$ is read from the next\nline. Useful values depend on the employed masses are generally in the range $5.0 \\to\n50.0$. Damping can be used as a more efficient alternative to \\refkeyword{ANNEALING}\nfor wavefunction, geometry or cell optimization (and particularly combinations\nthereof) of systems where the faster methods (e.g. \\refkeyword{ODIIS},\n\\refkeyword{PCG}, \\refkeyword{LBFGS}, \\refkeyword{GDIIS}) fail to converge or may\nconverge to the wrong state.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_NEWCODE_options",
- "description": "The options given for keyword NEWCODE.",
+ "name": "x_cpmd_input_CPMD_DAMPING_options",
+ "description": "The options given for keyword DAMPING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273001,8 +272271,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_NEWCODE_parameters",
- "description": "The parameters for keyword NEWCODE.",
+ "name": "x_cpmd_input_CPMD_DAMPING_parameters",
+ "description": "The parameters for keyword DAMPING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273013,17 +272283,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 170,
+ "m_parent_index": 37,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_OLDCODE",
- "description": "see \\refkeyword{NEWCODE}",
+ "name": "x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION",
+ "description": "Use Davidson diagonalization scheme.\\cite{davidson75}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_OLDCODE_options",
- "description": "The options given for keyword OLDCODE.",
+ "name": "x_cpmd_input_CPMD_DAVIDSON_DIAGONALIZATION_options",
+ "description": "The options given for keyword DAVIDSON_DIAGONALIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273034,8 +272304,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_OLDCODE_parameters",
- "description": "The parameters for keyword OLDCODE.",
+ "name": "x_cpmd_input_CPMD_DAVIDSON_DIAGONALIZATION_parameters",
+ "description": "The parameters for keyword DAVIDSON_DIAGONALIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273046,17 +272316,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 171,
+ "m_parent_index": 38,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_REFUNCT",
- "description": "Use a special reference functional in a calculation. This option is not active.",
+ "name": "x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER",
+ "description": "This keyword controls the Davidson diagonalization routine used to determine the Kohn- Sham energies.\n\nThe maximum number of additional vectors to construct the Davidson matrix, the\nconvergence criterion and the maximum number of steps are read from the next line.\n\n\\textbf{Defaults} are \\defaultvalue{10$^{-5}$} and the same number as states to be\noptimized. If the system has 20 occupied states and you ask for 5 unoccupied states,\nthe default number of additional vectors is 25. By using less than 25 some memory can\nbe saved but convergence might be somewhat slower.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_REFUNCT_options",
- "description": "The options given for keyword REFUNCT.",
+ "name": "x_cpmd_input_CPMD_DAVIDSON_PARAMETER_options",
+ "description": "The options given for keyword DAVIDSON_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273067,8 +272337,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_REFUNCT_parameters",
- "description": "The parameters for keyword REFUNCT.",
+ "name": "x_cpmd_input_CPMD_DAVIDSON_PARAMETER_parameters",
+ "description": "The parameters for keyword DAVIDSON_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273079,17 +272349,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 172,
+ "m_parent_index": 39,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_SLATER",
- "description": "The $\\alpha$ value for the Slater exchange functional~\\cite{Slater51} is read from the next line. With NO the exchange functional is switched off. Default is a value of 2/3.\nThis option together with no correlation functional, allows for $X\\alpha$ theory.",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_CODE",
+ "description": "Very verbose output concerning subroutine calls for debugging purpose.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_SLATER_options",
- "description": "The options given for keyword SLATER.",
+ "name": "x_cpmd_input_CPMD_DEBUG_CODE_options",
+ "description": "The options given for keyword DEBUG_CODE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273100,8 +272370,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_SLATER_parameters",
- "description": "The parameters for keyword SLATER.",
+ "name": "x_cpmd_input_CPMD_DEBUG_CODE_parameters",
+ "description": "The parameters for keyword DEBUG_CODE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273112,17 +272382,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 173,
+ "m_parent_index": 40,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT_SMOOTH",
- "description": "A smoothening function is applied to the density~\\cite{Laasonen93}. The function is of the Fermi type. \\[ f(G) = \\frac{1}{% \\displaystyle{1 + e^{\\frac{\\scriptstyle{G -\nG_{\\scriptstyle cut}}} {\\scriptstyle\\Delta}}}} \\] G is the wavevector, $G_{cut} =\n\\alpha\\,G_{max}$ and $\\Delta = \\beta\\,G_{max}$. Values for $\\alpha$ and $\\beta$ have\nto be given on the next line.",
- "quantities": [
+ "name": "x_cpmd_section_input_CPMD_DEBUG_FILEOPEN",
+ "description": "Very verbose output concerning opening files for debugging purpose.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_SMOOTH_options",
- "description": "The options given for keyword SMOOTH.",
+ "name": "x_cpmd_input_CPMD_DEBUG_FILEOPEN_options",
+ "description": "The options given for keyword DEBUG_FILEOPEN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273133,8 +272403,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_SMOOTH_parameters",
- "description": "The parameters for keyword SMOOTH.",
+ "name": "x_cpmd_input_CPMD_DEBUG_FILEOPEN_parameters",
+ "description": "The parameters for keyword DEBUG_FILEOPEN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273145,168 +272415,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 174,
+ "m_parent_index": 41,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_DFT",
- "description": "Exchange and correlation functional and related parameters.",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_FORCES",
+ "description": "Very verbose output concerning the calculation of each contribution to the forces for debugging purpose.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_DFT_default_keyword",
- "description": "The parameters that are present in the section DFT even without a keyword.",
+ "name": "x_cpmd_input_CPMD_DEBUG_FORCES_options",
+ "description": "The options given for keyword DEBUG_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_ACM0",
- "sub_section": "/packages/30/section_definitions/158",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_ACM1",
- "sub_section": "/packages/30/section_definitions/159",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_ACM3",
- "sub_section": "/packages/30/section_definitions/160",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_BECKE_BETA",
- "sub_section": "/packages/30/section_definitions/161",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE",
- "sub_section": "/packages/30/section_definitions/162",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_FUNCTIONAL",
- "sub_section": "/packages/30/section_definitions/163",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_GRADIENT_CORRECTION",
- "sub_section": "/packages/30/section_definitions/164",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_HARTREE",
- "sub_section": "/packages/30/section_definitions/165",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_HFX_SCREENING",
- "sub_section": "/packages/30/section_definitions/166",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_LDA_CORRELATION",
- "sub_section": "/packages/30/section_definitions/167",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_LR_KERNEL",
- "sub_section": "/packages/30/section_definitions/168",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_NEWCODE",
- "sub_section": "/packages/30/section_definitions/169",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_OLDCODE",
- "sub_section": "/packages/30/section_definitions/170",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_REFUNCT",
- "sub_section": "/packages/30/section_definitions/171",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_SLATER",
- "sub_section": "/packages/30/section_definitions/172",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT_SMOOTH",
- "sub_section": "/packages/30/section_definitions/173",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 175,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_EXTE",
- "description": "External field definition for EGO QM/MM interface",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_EXTE_default_keyword",
- "description": "The parameters that are present in the section EXTE even without a keyword.",
+ "name": "x_cpmd_input_CPMD_DEBUG_FORCES_parameters",
+ "description": "The parameters for keyword DEBUG_FORCES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273317,17 +272448,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 176,
+ "m_parent_index": 42,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_HARDNESS_DIAGONAL",
- "description": "Not documented",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_MEMORY",
+ "description": "Very verbose output concerning memory for debugging purpose.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_DIAGONAL_options",
- "description": "The options given for keyword DIAGONAL.",
+ "name": "x_cpmd_input_CPMD_DEBUG_MEMORY_options",
+ "description": "The options given for keyword DEBUG_MEMORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273338,8 +272469,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_DIAGONAL_parameters",
- "description": "The parameters for keyword DIAGONAL.",
+ "name": "x_cpmd_input_CPMD_DEBUG_MEMORY_parameters",
+ "description": "The parameters for keyword DEBUG_MEMORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273350,17 +272481,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 177,
+ "m_parent_index": 43,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_HARDNESS_ORBITALS",
- "description": "Specify the number of orbitals to be used in a hardness calculation on the next line.",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_NOACC",
+ "description": "Do not read/write accumulator information from/to the \\refkeyword{RESTART} file. This avoids putting timing information to the restart and makes restart files identical for\notherwise identical runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_ORBITALS_options",
- "description": "The options given for keyword ORBITALS.",
+ "name": "x_cpmd_input_CPMD_DEBUG_NOACC_options",
+ "description": "The options given for keyword DEBUG_NOACC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273371,8 +272502,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_ORBITALS_parameters",
- "description": "The parameters for keyword ORBITALS.",
+ "name": "x_cpmd_input_CPMD_DEBUG_NOACC_parameters",
+ "description": "The parameters for keyword DEBUG_NOACC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273383,17 +272514,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 178,
+ "m_parent_index": 44,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_HARDNESS_REFATOM",
- "description": "Specify the reference atom to be used in a hardness calculation on the next line. This option is to be used together with the \\refkeyword{ORBITALS} and\n\\refkeyword{LOCALIZE}.",
+ "name": "x_cpmd_section_input_CPMD_DIIS_MIXING",
+ "description": "Use the direct inversion iterative scheme to mix density. Read in the next line the number of previous densities (NRDIIS) for the mixing\n(however not useful).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_REFATOM_options",
- "description": "The options given for keyword REFATOM.",
+ "name": "x_cpmd_input_CPMD_DIIS_MIXING_options",
+ "description": "The options given for keyword DIIS_MIXING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273404,8 +272535,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_REFATOM_parameters",
- "description": "The parameters for keyword REFATOM.",
+ "name": "x_cpmd_input_CPMD_DIIS_MIXING_parameters",
+ "description": "The parameters for keyword DIIS_MIXING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273416,64 +272547,29 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 179,
+ "m_parent_index": 45,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_HARDNESS",
- "description": "Input for HARDNESS calculations",
+ "name": "x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS",
+ "description": "Calculate the dipole moment~\\cite{vdb_berry,resta} every {\\sl NSTEP} iteration in MD. {\\sl NSTEP} is read from the next line if the keyword SAMPLE is present.\n\n{\\bf Default} is {\\bf every} time step.\n\nThe keyword {\\bf Wannier} allows the calculation of optimally localized Wannier\nfunctions\\cite{Marzari97,PSil99,berghold}. The procedure used is equivalent (for\nsingle k-point) to Boys localization. The produced output is IONS+CENTERS.xyz,\nIONS+CENTERS, DIPOLE, WANNIER\\_CENTER and WANNIER\\_DOS. The localization procedure is\ncontrolled by the following keywords.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_HARDNESS_default_keyword",
- "description": "The parameters that are present in the section HARDNESS even without a keyword.",
+ "name": "x_cpmd_input_CPMD_DIPOLE_DYNAMICS_options",
+ "description": "The options given for keyword DIPOLE_DYNAMICS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_HARDNESS_DIAGONAL",
- "sub_section": "/packages/30/section_definitions/176",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_HARDNESS_ORBITALS",
- "sub_section": "/packages/30/section_definitions/177",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_HARDNESS_REFATOM",
- "sub_section": "/packages/30/section_definitions/178",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 180,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_INFO",
- "description": "A place to put comments about the job.",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_INFO_default_keyword",
- "description": "The parameters that are present in the section INFO even without a keyword.",
+ "name": "x_cpmd_input_CPMD_DIPOLE_DYNAMICS_parameters",
+ "description": "The parameters for keyword DIPOLE_DYNAMICS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273484,17 +272580,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 181,
+ "m_parent_index": 46,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_DIFF_FORMULA",
- "description": "Number of points used in finite difference formula for second derivatives of exchange --correlation functionals. Default is two point central differences.",
+ "name": "x_cpmd_section_input_CPMD_DISTRIBUTE_FNL",
+ "description": "The array \\texttt{FNL} is distributed in parallel runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_DIFF_FORMULA_options",
- "description": "The options given for keyword DIFF_FORMULA.",
+ "name": "x_cpmd_input_CPMD_DISTRIBUTE_FNL_options",
+ "description": "The options given for keyword DISTRIBUTE_FNL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273505,8 +272601,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_DIFF_FORMULA_parameters",
- "description": "The parameters for keyword DIFF_FORMULA.",
+ "name": "x_cpmd_input_CPMD_DISTRIBUTE_FNL_parameters",
+ "description": "The parameters for keyword DISTRIBUTE_FNL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273517,17 +272613,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 182,
+ "m_parent_index": 47,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_GAUGE",
- "description": "Gauge of the linear-response wavefunctions. Default is the parallel-transport gauge (PARA) for closed-shell calculations and a sensible combination of the parallel-\ntransport gauge and the full-rotation gauge (GEN) for all other cases. The full-\nrotation gauge can be enforced for all states by selecting ALL. See \\cite{lsets}.",
+ "name": "x_cpmd_section_input_CPMD_DISTRIBUTED_LINALG",
+ "description": "Perform linear algebra calculations using distributed memory algorithms. Setting this option ON will also enable (distributed) initialization from atomic wavefunctions\nusing a parallel Lanczos algorithm \\cite{distrib.lanczos.07}. Note that distributed\ninitialization is not available with {\\bf KPOINTS} calculations. In this case,\ninitialization from atomic wavefunctions will involve replicated calculations. When\nsetting {\\bf LINALG ON} the keyword \\refkeyword{BLOCKSIZE STATES} becomes relevant\n(see entry). The number of \\refkeyword{BLOCKSIZE STATES} must be an {\\bf exact\ndivisor} of the number of \\refkeyword{STATES}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_GAUGE_options",
- "description": "The options given for keyword GAUGE.",
+ "name": "x_cpmd_input_CPMD_DISTRIBUTED_LINALG_options",
+ "description": "The options given for keyword DISTRIBUTED_LINALG.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273538,8 +272634,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_GAUGE_parameters",
- "description": "The parameters for keyword GAUGE.",
+ "name": "x_cpmd_input_CPMD_DISTRIBUTED_LINALG_parameters",
+ "description": "The parameters for keyword DISTRIBUTED_LINALG.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273550,17 +272646,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 183,
+ "m_parent_index": 48,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_HTHRS",
- "description": "Threshold for Hessian in preconditioner for linear response optimizations. Default is 0.5.",
+ "name": "x_cpmd_section_input_CPMD_ELECTRONIC_SPECTRA",
+ "description": "Perform a TDDFT calculation~\\cite{tddft_all,tddft_pw} to determine the electronic spectra. See below under \\referto{sec:ElectronicSpectra}{Electronic Spectra} and under\nthe other keywords for the input sections \\referto{inputkw:linres}{\\&LINRES} and\n\\referto{inputkw:tddft}{\\&TDDFT} for further options.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_HTHRS_options",
- "description": "The options given for keyword HTHRS.",
+ "name": "x_cpmd_input_CPMD_ELECTRONIC_SPECTRA_options",
+ "description": "The options given for keyword ELECTRONIC_SPECTRA.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273571,8 +272667,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_HTHRS_parameters",
- "description": "The parameters for keyword HTHRS.",
+ "name": "x_cpmd_input_CPMD_ELECTRONIC_SPECTRA_parameters",
+ "description": "The parameters for keyword ELECTRONIC_SPECTRA.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273583,17 +272679,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 184,
+ "m_parent_index": 49,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_OPTIMIZER",
- "description": "Optimizer to be used for linear response equations. Default is ``AUTO'' which will first use PCG, then switch to DIIS and finally switch to DIIS with full storage and\nstate dependent preconditioner. \\refkeyword{THAUTO} sets the two tolerances for when\nto do the switch.",
+ "name": "x_cpmd_section_input_CPMD_ELECTROSTATIC_POTENTIAL",
+ "description": "Store the electrostatic potential on file. The resulting file is written in platform specific binary format. You can use the cpmd2cube tool to convert it into a Gaussian\ncube file for visualization. Note that this flag automatically activates the\n\\refkeyword{RHOOUT} flag as well. With the optional keyword {\\bf SAMPLE} the file\nwill be written every {\\em nrhoout} steps during an MD trajectory. The corresponding\ntime step number will be appended to the filename.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_OPTIMIZER_options",
- "description": "The options given for keyword OPTIMIZER.",
+ "name": "x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_options",
+ "description": "The options given for keyword ELECTROSTATIC_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273604,8 +272700,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_OPTIMIZER_parameters",
- "description": "The parameters for keyword OPTIMIZER.",
+ "name": "x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_parameters",
+ "description": "The parameters for keyword ELECTROSTATIC_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273616,17 +272712,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 185,
+ "m_parent_index": 50,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_STEPLENGTH",
- "description": "Step length for steepest descent and preconditioned conjugate gradient methods used in linear response calculations. Default is 0.1.",
+ "name": "x_cpmd_section_input_CPMD_ELF",
+ "description": "Store the total valence density and the valence electron localization function ELF~\\cite{Becke90,silsav,marx-savin-97,homeofelf} on files. The default smoothing\nparameters for ELF can be changed optionally when specifying in addition the PARAMETER\nkeyword. Then the two parameters ``elfcut'' and ``elfeps'' are read from the next\nline. The particular form of ELF that is implemented is defined in the header of the\nsubroutine elf.F. Note 1: it is a {\\em very} good idea to increase the planewave\ncutoff and then specify ``elfcut''~$=0.0$ and ``elfeps''~$=0.0$ if you want to obtain\na smooth ELF for a given nuclear configuration. In the case of a spin--polarized (i.e.\nspin unrestricted) DFT calculation (see keyword \\refkeyword{LSD}) in addition the spin\n--polarized average of ELF as well as the separate $\\alpha$-- and $\\beta$--orbital\nparts are written to the files LSD\\_ELF, ELF\\_ALPHA and ELF\\_BETA, respectively; see\nRef.~\\cite{Kohut96} for definitions and further infos. Note 2: ELF does not make much\nsense when using Vanderbilt's ultra-soft pseudopotentials!",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_STEPLENGTH_options",
- "description": "The options given for keyword STEPLENGTH.",
+ "name": "x_cpmd_input_CPMD_ELF_options",
+ "description": "The options given for keyword ELF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273637,8 +272733,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_STEPLENGTH_parameters",
- "description": "The parameters for keyword STEPLENGTH.",
+ "name": "x_cpmd_input_CPMD_ELF_parameters",
+ "description": "The parameters for keyword ELF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273649,17 +272745,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 186,
+ "m_parent_index": 51,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_THAUTO",
- "description": "The two values read from the next line control the switch to different optimizers for an automatic selection of optimizers during a linear response calculation. This also\napplies to the Z-vector optimization for TDDFT forces. The first value is the\nthreshold for switching from conjugate gradients to DIIS (with compressed storage and\naverged preconditioner, subspace size defined with \\refkeyword{ODIIS}). The second\nvalue is the threshold for switching to DIIS with full storage and state dependent\npreconditioner. See also \\refkeyword{ZDIIS} for specification of the subspace size.",
+ "name": "x_cpmd_section_input_CPMD_EMASS",
+ "description": "The fictitious electron mass in atomic units is read from the next line. {\\bf Default} is {\\bf 400 a.u.}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_THAUTO_options",
- "description": "The options given for keyword THAUTO.",
+ "name": "x_cpmd_input_CPMD_EMASS_options",
+ "description": "The options given for keyword EMASS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273670,8 +272766,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_THAUTO_parameters",
- "description": "The parameters for keyword THAUTO.",
+ "name": "x_cpmd_input_CPMD_EMASS_parameters",
+ "description": "The parameters for keyword EMASS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273682,17 +272778,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 187,
+ "m_parent_index": 52,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES_ZDIIS",
- "description": "The subspace size for the optimizer is read from the next line.",
+ "name": "x_cpmd_section_input_CPMD_ENERGYBANDS",
+ "description": "Write the band energies (eigenvalues) for k points in the file ENERGYBANDS.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_ZDIIS_options",
- "description": "The options given for keyword ZDIIS.",
+ "name": "x_cpmd_input_CPMD_ENERGYBANDS_options",
+ "description": "The options given for keyword ENERGYBANDS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273703,8 +272799,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_ZDIIS_parameters",
- "description": "The parameters for keyword ZDIIS.",
+ "name": "x_cpmd_input_CPMD_ENERGYBANDS_parameters",
+ "description": "The parameters for keyword ENERGYBANDS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273715,96 +272811,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 188,
+ "m_parent_index": 53,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_LINRES",
- "description": "General input for HARDNESS and TDDFT calculations",
+ "name": "x_cpmd_section_input_CPMD_EXTERNAL_POTENTIAL",
+ "description": "Read an external potential from file. With ADD specified, its effects is added to the forces acting on the ions.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_LINRES_default_keyword",
- "description": "The parameters that are present in the section LINRES even without a keyword.",
+ "name": "x_cpmd_input_CPMD_EXTERNAL_POTENTIAL_options",
+ "description": "The options given for keyword EXTERNAL_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_DIFF_FORMULA",
- "sub_section": "/packages/30/section_definitions/181",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_GAUGE",
- "sub_section": "/packages/30/section_definitions/182",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_HTHRS",
- "sub_section": "/packages/30/section_definitions/183",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_OPTIMIZER",
- "sub_section": "/packages/30/section_definitions/184",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_STEPLENGTH",
- "sub_section": "/packages/30/section_definitions/185",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_THAUTO",
- "sub_section": "/packages/30/section_definitions/186",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES_ZDIIS",
- "sub_section": "/packages/30/section_definitions/187",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_EXTERNAL_POTENTIAL_parameters",
+ "description": "The parameters for keyword EXTERNAL_POTENTIAL.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 189,
+ "m_parent_index": 54,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH_ALPHA",
- "description": "Smoothing parameter for iterating the string (see \\cite{Eijnden06}). \\textbf{Default} value is \\defaultvalue{0.2}",
+ "name": "x_cpmd_section_input_CPMD_EXTRAPOLATE_CONSTRAINT",
+ "description": "In a CDFT MD run extrapolate the next value for $V$ using a Lagrange polynomial. The order $k$ of the polynomial is read from the next line. { \\bf Default} is\n\\defaultvalue{k=5}, but it pays off to use the orderfinder.py python script on the\nENERGIES file of a former run to estimate the optimal extrapolation order\n$k_\\text{opt}$.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_ALPHA_options",
- "description": "The options given for keyword ALPHA.",
+ "name": "x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_options",
+ "description": "The options given for keyword EXTRAPOLATE_CONSTRAINT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273815,8 +272865,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_ALPHA_parameters",
- "description": "The parameters for keyword ALPHA.",
+ "name": "x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_parameters",
+ "description": "The parameters for keyword EXTRAPOLATE_CONSTRAINT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273827,17 +272877,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 190,
+ "m_parent_index": 55,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH_FACTOR",
- "description": "Step for propagating string (see \\cite{Eijnden06}). \\textbf{Default} value is \\defaultvalue{1.0}",
+ "name": "x_cpmd_section_input_CPMD_EXTRAPOLATE_WFN",
+ "description": "Read the number of wavefunctions to retain from the next line. These wavefunctions are used to extrapolate the initial guess wavefunction in Born-Oppenheimer MD. This\ncan help to speed up BO-MD runs significantly by reducing the number of wavefunction\noptimization steps needed through two effects: the initial guess wavefunction is much\nimproved and also you do not need to converge as tightly to conserve energy. BO-MD\nwithout needs CONVERGENCE ORBITALS to be set to 1.0e-7 or smaller to maintain good\nenergy conservation. With the additional keyword {\\bf STORE} the wavefunction history\nis also written to restart files. See \\refkeyword{RESTART} for how to read it back.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_FACTOR_options",
- "description": "The options given for keyword FACTOR.",
+ "name": "x_cpmd_input_CPMD_EXTRAPOLATE_WFN_options",
+ "description": "The options given for keyword EXTRAPOLATE_WFN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273848,8 +272898,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_FACTOR_parameters",
- "description": "The parameters for keyword FACTOR.",
+ "name": "x_cpmd_input_CPMD_EXTRAPOLATE_WFN_parameters",
+ "description": "The parameters for keyword EXTRAPOLATE_WFN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273860,17 +272910,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 191,
+ "m_parent_index": 56,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH_NEQUI",
- "description": "Number of equilibration steps discarded to calculate the mean force.",
+ "name": "x_cpmd_section_input_CPMD_FFTW_WISDOM",
+ "description": "Controls the use of the ``wisdom'' facility when using FFTW or compatible libraries. When enabled, CPMD will switch to using the ``measure'' mode, which enables searching\nfor additional runtime optimizations of the FFT. The resulting parameters will be\nwritten to a file called {\\sl FFTW\\_WISDOM} and re-read on subsequent runs. The\nparameters in the file are machine specific and when moving a job to a different\nmachine, the file should be deleted. The use of fftw wisdom incurs additional\noverhead and thus may lead to slower execution. It is recommended to stick with the\ndefault settings unless you know what you are doing.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NEQUI_options",
- "description": "The options given for keyword NEQUI.",
+ "name": "x_cpmd_input_CPMD_FFTW_WISDOM_options",
+ "description": "The options given for keyword FFTW_WISDOM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273881,8 +272931,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NEQUI_parameters",
- "description": "The parameters for keyword NEQUI.",
+ "name": "x_cpmd_input_CPMD_FFTW_WISDOM_parameters",
+ "description": "The parameters for keyword FFTW_WISDOM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273893,17 +272943,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 192,
+ "m_parent_index": 57,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH_NLOOP",
- "description": "Maximum number of string searches for Mean Free Energy Path searches.",
+ "name": "x_cpmd_section_input_CPMD_FILE_FUSION",
+ "description": "Reads in two separate \\refkeyword{RESTART} files for ground state and \\refkeyword{ROKS} excited state and writes them into a single restart file. Required\nto start \\refkeyword{SURFACE HOPPING} calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NLOOP_options",
- "description": "The options given for keyword NLOOP.",
+ "name": "x_cpmd_input_CPMD_FILE_FUSION_options",
+ "description": "The options given for keyword FILE_FUSION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273914,8 +272964,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NLOOP_parameters",
- "description": "The parameters for keyword NLOOP.",
+ "name": "x_cpmd_input_CPMD_FILE_FUSION_parameters",
+ "description": "The parameters for keyword FILE_FUSION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273926,17 +272976,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 193,
+ "m_parent_index": 58,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH_NPREVIOUS",
- "description": "String index to restart from. Note that this is just for numbering files, the initial path in collective variables for the search is always {\\em string.inp}.",
+ "name": "x_cpmd_section_input_CPMD_FILEPATH",
+ "description": "The path to the files written by CPMD (RESTART.x, MOVIE, ENERGIES, DENSITY.x etc.) is read from the next line. This overwrites the value given in the environment variable\n{\\bf CPMD\\_FILEPATH}. {\\bf Default} is the {\\bf current directory}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NPREVIOUS_options",
- "description": "The options given for keyword NPREVIOUS.",
+ "name": "x_cpmd_input_CPMD_FILEPATH_options",
+ "description": "The options given for keyword FILEPATH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273947,8 +272997,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NPREVIOUS_parameters",
- "description": "The parameters for keyword NPREVIOUS.",
+ "name": "x_cpmd_input_CPMD_FILEPATH_parameters",
+ "description": "The parameters for keyword FILEPATH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273959,17 +273009,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 194,
+ "m_parent_index": 59,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH_REPLICA_NUMBER",
- "description": "Number of replicas along the string.",
+ "name": "x_cpmd_section_input_CPMD_FINITE_DIFFERENCES",
+ "description": "The step length in a finite difference run for vibrational frequencies ({VIBRATIONAL ANALYSIS} keywords) is read from the next line. With the keywords {\\bf COORD=}{\\sl\ncoord\\_fdiff(1..3)} and {\\bf RADIUS=}{\\sl radius} put in the same line as the step\nlength, you can specify a sphere in order to calculate the finite differences only for\nthe atoms inside it. The sphere is centered on the position {\\sl coord\\_fdiff(1..3)}\nwith a radius {\\sl radius} (useful for a point defect). \\textbf{NOTE:} The the step\nlength for the finite difference is \\textbf{always} in Bohr (default is 1.0d-2 a.u.).\nThe (optional) coordinates of the center and the radius are read in either Angstrom or\nBohr, depending on whether the \\refkeyword{ANGSTROM} keyword is specified or not.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_REPLICA_NUMBER_options",
- "description": "The options given for keyword REPLICA_NUMBER.",
+ "name": "x_cpmd_input_CPMD_FINITE_DIFFERENCES_options",
+ "description": "The options given for keyword FINITE_DIFFERENCES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273980,8 +273030,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_REPLICA_NUMBER_parameters",
- "description": "The parameters for keyword REPLICA_NUMBER.",
+ "name": "x_cpmd_input_CPMD_FINITE_DIFFERENCES_parameters",
+ "description": "The parameters for keyword FINITE_DIFFERENCES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -273992,88 +273042,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 195,
+ "m_parent_index": 60,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PATH",
- "description": "Mean free energy path calculation (MFEP)",
+ "name": "x_cpmd_section_input_CPMD_FIXRHO_UPWFN",
+ "description": "Wavefunctions optimization with the method of direct inversion of the iterative subspace (DIIS), performed without updating the charge density at each step. When the\norbital energy gradients are below the given tolerance or when the maximum number of\niterations is reached, the KS energies and the occupation numbers are calculated, the\ndensity is updated, and a new wavefunction optimization is started. The variations of\nthe density coefficients are used as convergence criterium. The default electron\ntemperature is 1000 K and 4 unoccupied states are added. Implemented also for\nk-points. Only one sub-option is allowed per line and the respective parameter is read\nfrom the next line. The parameters mean: \\hfill\\smallskip{\\sl VECT}:\n\\hfill\\begin{minipage}[t]{10cm} The number of DIIS vectors is read from the next line.\n(ODIIS with 4 vectors is the default). \\end{minipage}\\hfill {\\sl LOOP:}\n\\hfill\\begin{minipage}[t]{10cm} the minimum and maximum number of DIIS iterations per\neach wfn optimization is read from the following line. Default values are 4 and 20.\n\\end{minipage}\\hfill {\\sl WFTOL:} \\hfill\\begin{minipage}[t]{10cm} The convergence\ntolerance for the wfn optimization during the ODIIS is read from the following line.\nThe default value is $10^{-7}$. The program adjusts this criterion automatically,\ndepending on the convergence status of the density. As the density improves (when the\ndensity updates become smaller), also the wavefunction convergence criterion is set to\nits final value. \\end{minipage}\\hfill",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_default_keyword",
- "description": "The parameters that are present in the section PATH even without a keyword.",
+ "name": "x_cpmd_input_CPMD_FIXRHO_UPWFN_options",
+ "description": "The options given for keyword FIXRHO_UPWFN.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH_ALPHA",
- "sub_section": "/packages/30/section_definitions/189",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH_FACTOR",
- "sub_section": "/packages/30/section_definitions/190",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH_NEQUI",
- "sub_section": "/packages/30/section_definitions/191",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH_NLOOP",
- "sub_section": "/packages/30/section_definitions/192",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH_NPREVIOUS",
- "sub_section": "/packages/30/section_definitions/193",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH_REPLICA_NUMBER",
- "sub_section": "/packages/30/section_definitions/194",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_FIXRHO_UPWFN_parameters",
+ "description": "The parameters for keyword FIXRHO_UPWFN.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 196,
+ "m_parent_index": 61,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_CENTROID_DYNAMICS",
- "description": "Adiabatic centroid molecular dynamics, see Ref.~\\cite{Cao93,Martyna96,aicmd} for theory and details of our implementation, which yields quasiclassical dynamics of the\nnuclear centroids at a specified temperature of the non--centroid modes. This keyword\nmakes only sense if used in conjunction with the normal mode propagator via the\nkeyword NORMAL MODES {\\em and} FACSTAGE~$>1.0$ {\\em and} WMASS~$=1.0$. The centroid\nadiabaticity control parameter FACSTAGE, which makes the non-centroid modes\nartificially fast in order to sample adiabatically the quantum fluctuations, has to be\nchosen carefully; note that FACSTAGE~$= 1/\\gamma$ as introduced in Ref.~\\cite{aicmd}\nin eq.~(2.51).",
+ "name": "x_cpmd_section_input_CPMD_FORCEMATCH",
+ "description": "Activates the QM/MM force matching procedure. This keywords requires the presence of a \\&QMMM ... \\&END section with a correspoding \\refkeyword{FORCEMATCH ... END\nFORCEMATCH} block. See sections~\\ref{sec:qmmm} and~\\ref{sec:forcematch-desc} for more\ndetails.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_CENTROID_DYNAMICS_options",
- "description": "The options given for keyword CENTROID_DYNAMICS.",
+ "name": "x_cpmd_input_CPMD_FORCEMATCH_options",
+ "description": "The options given for keyword FORCEMATCH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274084,8 +273096,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_CENTROID_DYNAMICS_parameters",
- "description": "The parameters for keyword CENTROID_DYNAMICS.",
+ "name": "x_cpmd_input_CPMD_FORCEMATCH_parameters",
+ "description": "The parameters for keyword FORCEMATCH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274096,17 +273108,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 197,
+ "m_parent_index": 62,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_CLASSICAL_TEST",
- "description": "Test option to reduce the path integral branch to the classical code for the special case $P=1$ in order to allow for a one-to-one comparison to a run using the standard\nbranch of CPMD. It works only with primitive propagator, i.e.\\ not together with\nNORMAL MODES, STAGING and/or \\refkeyword{DEBROGLIE} CENTROID.",
+ "name": "x_cpmd_section_input_CPMD_FREE_ENERGY_FUNCTIONAL",
+ "description": "Calculates the electronic free energy using free energy density functional~\\cite{Alavi94,PSil,mbaops} from DFT at finite temperature. This option\nneeds additional keywords (free energy keywords). By {\\bf default} we use {\\bf Lanczos\ndiagonalization} with {\\bf Trotter factorization} and {\\bf Bogoliubov correction}. If\nthe number of states is not specified, use $N_{electrons}/2+4$.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_CLASSICAL_TEST_options",
- "description": "The options given for keyword CLASSICAL_TEST.",
+ "name": "x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_options",
+ "description": "The options given for keyword FREE_ENERGY_FUNCTIONAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274117,8 +273129,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_CLASSICAL_TEST_parameters",
- "description": "The parameters for keyword CLASSICAL_TEST.",
+ "name": "x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_parameters",
+ "description": "The parameters for keyword FREE_ENERGY_FUNCTIONAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274129,17 +273141,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 198,
+ "m_parent_index": 63,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_DEBROGLIE",
- "description": "An initial configuration assuming quantum free particle behavior is generated for each individual atom according to its physical mass at the temperature given in Kelvin on\nthe following input line.\n\nUsing DEBROGLIE each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END section\nserves as the starting point for a Gaussian L\\'evy walk of length $P$ in three\ndimensions, see e.g.\\ Ref.~\\cite{Fosdick66}.\n\nUsing DEBROGLIE CENTROID each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END\nsection serves as the centroid (center of geometry) for obtaining the centroid (center\nof geometry) for obtaining the $P$ normal modes in three dimensions, see e.g.\\\nRef.~\\cite{Tuckerman96}.\n\nThis option does only specify the generation of the initial configuration if\nINITIALIZATION and GENERATE REPLICAS are active.\n\nDefault is DEBROGLIE CENTROID and 500~Kelvin.",
+ "name": "x_cpmd_section_input_CPMD_GDIIS",
+ "description": "Use the method of direct inversion in the iterative subspace combined with a quasi- Newton method (using BFGS) for optimization of the ionic\npositions~\\cite{Csaszar84}.%\\cite{Fischer} The number of DIIS vectors is read from the\nnext line. GDIIS with {\\bf 5 vectors} is the {\\bf default} method in optimization\nruns.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_DEBROGLIE_options",
- "description": "The options given for keyword DEBROGLIE.",
+ "name": "x_cpmd_input_CPMD_GDIIS_options",
+ "description": "The options given for keyword GDIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274150,8 +273162,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_DEBROGLIE_parameters",
- "description": "The parameters for keyword DEBROGLIE.",
+ "name": "x_cpmd_input_CPMD_GDIIS_parameters",
+ "description": "The parameters for keyword GDIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274162,17 +273174,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 199,
+ "m_parent_index": 64,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_FACMASS",
- "description": "Obtain the fictitious nuclear masses $M_I^\\prime$ within path integral molecular dynamics from the real physical atomic masses $M_I$ (as tabulated in the DATA ATWT /\n\\ldots / statement in atoms.F) by {\\em multiplying} them with the dimensionless\nfactor WMASS that is read from the following line; if the NORMAL MODES or STAGING\npropagator is used obtain $M_I^{\\prime (s)}= \\mbox{WMASS} \\cdot M_I^{(s)}$ for {\\em\nall} replicas $s=1, \\dots , P$; see e.g. Ref.~\\cite{aicmd} eq.~(2.37) for\nnomenclature. \\textbf{Default} value of WMASS is \\defaultvalue{1.0}",
+ "name": "x_cpmd_section_input_CPMD_GSHELL",
+ "description": "Write a file {\\bf GSHELL} with the information on the plane waves for further use in S(q) calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_FACMASS_options",
- "description": "The options given for keyword FACMASS.",
+ "name": "x_cpmd_input_CPMD_GSHELL_options",
+ "description": "The options given for keyword GSHELL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274183,8 +273195,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_FACMASS_parameters",
- "description": "The parameters for keyword FACMASS.",
+ "name": "x_cpmd_input_CPMD_GSHELL_parameters",
+ "description": "The parameters for keyword GSHELL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274195,17 +273207,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 200,
+ "m_parent_index": 65,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_GENERATE_REPLICAS",
- "description": "Generate quantum free particle replicas from scratch given a classical input configuration according to the keyword \\refkeyword{DEBROGLIE} specification.\n\nThis is the default if \\refkeyword{INITIALIZATION} is active.",
+ "name": "x_cpmd_section_input_CPMD_HAMILTONIAN_CUTOFF",
+ "description": "The lower cutoff for the diagonal approximation to the Kohn-Sham matrix~\\cite{Tuckerman94} is read from the next line. {\\bf Default} is {\\bf 0.5}\natomic units. For variable cell dynamics only the kinetic energy as calculated for the\nreference cell is used.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_GENERATE_REPLICAS_options",
- "description": "The options given for keyword GENERATE_REPLICAS.",
+ "name": "x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_options",
+ "description": "The options given for keyword HAMILTONIAN_CUTOFF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274216,8 +273228,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_GENERATE_REPLICAS_parameters",
- "description": "The parameters for keyword GENERATE_REPLICAS.",
+ "name": "x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_parameters",
+ "description": "The parameters for keyword HAMILTONIAN_CUTOFF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274228,17 +273240,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 201,
+ "m_parent_index": 66,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_INITIALIZATION",
- "description": "Provide an initial configuration for all replicas as specified either by \\refkeyword{GENERATE REPLICAS} or by \\refkeyword{READ REPLICAS}.\n\nThis option is automatically activated if \\refkeyword{RESTART} COORDINATES is not\nspecified.\n\nIt is defaulted to GENERATE REPLICAS together with \\refkeyword{DEBROGLIE} CENTROID and\na temperature of 500~Kelvin.",
+ "name": "x_cpmd_section_input_CPMD_HARMONIC_REFERENCE_SYSTEM",
+ "description": "Switches harmonic reference system integration~\\cite{Tuckerman94} on/off. The number of shells included in the analytic integration is controlled with the keyword\n\\refkeyword{HAMILTONIAN CUTOFF}. By {\\bf default} this option is switched {\\bf off}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_INITIALIZATION_options",
- "description": "The options given for keyword INITIALIZATION.",
+ "name": "x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_options",
+ "description": "The options given for keyword HARMONIC_REFERENCE_SYSTEM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274249,8 +273261,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_INITIALIZATION_parameters",
- "description": "The parameters for keyword INITIALIZATION.",
+ "name": "x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_parameters",
+ "description": "The parameters for keyword HARMONIC_REFERENCE_SYSTEM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274261,17 +273273,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 202,
+ "m_parent_index": 67,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_NORMAL_MODES",
- "description": "Use the normal mode representation~\\cite{Tuckerman96} of the path integral propagator. It is possible to impose a mass disparity between centroid and non--centroid\ncoordinates by dividing the fictitious masses of only the {\\em non}--centroid $s=2,\n\\dots ,P$ replicas by the adiabaticity control factor FACSTAGE. This dimensionless\nfactor {\\em must always} be specified in the following line. Note: the eigen--{\\em\nfrequencies} of the $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see\nRef.~\\cite{Martyna96}(b). Using FACSTAGE~$\\not= 1.0$ makes only sense in conjunction\nwith CENTROID DYNAMICS where WMASS=1.0 has to be used as well.",
+ "name": "x_cpmd_section_input_CPMD_HESSCORE",
+ "description": "Calculates the partial Hessian after relaxation of the enviroment, equivalent to {\\sl NSMAXP=0} ({\\bf PRFO NSMAXP}).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_NORMAL_MODES_options",
- "description": "The options given for keyword NORMAL_MODES.",
+ "name": "x_cpmd_input_CPMD_HESSCORE_options",
+ "description": "The options given for keyword HESSCORE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274282,8 +273294,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_NORMAL_MODES_parameters",
- "description": "The parameters for keyword NORMAL_MODES.",
+ "name": "x_cpmd_input_CPMD_HESSCORE_parameters",
+ "description": "The parameters for keyword HESSCORE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274294,17 +273306,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 203,
+ "m_parent_index": 68,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_OUTPUT",
- "description": "Output files for each processor, processor group, or only grandparent. Default is PARENT to standard output file (Note: some information such as messages for\ncorrect reading~/ writing of restart files is lost); GROUPS and ALL write to the files\nOUTPUT\\_$n$ where $n$ is the group and bead number, respectively.",
+ "name": "x_cpmd_section_input_CPMD_HESSIAN",
+ "description": "The initial approximate {\\bf Hessian} for a {\\bf geometry optimization} is constructed using empirical rules with the DISCO~\\cite{Fischer92} or Schlegel's~\\cite{Schlegel84}\nparametrization or simply a unit matrix is used. If the option {\\bf PARTIAL} is used\nthe initial approximate Hessian for a geometry optimization is constructed from a\nblock matrix formed of the parametrized Hessian and the partial Hessian (of the\nreaction core). If the reaction core spans the entire system, its Hessian is simply\ncopied. The keywords \\refkeyword{RESTART} PHESS are required.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_OUTPUT_options",
- "description": "The options given for keyword OUTPUT.",
+ "name": "x_cpmd_input_CPMD_HESSIAN_options",
+ "description": "The options given for keyword HESSIAN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274315,8 +273327,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_OUTPUT_parameters",
- "description": "The parameters for keyword OUTPUT.",
+ "name": "x_cpmd_input_CPMD_HESSIAN_parameters",
+ "description": "The parameters for keyword HESSIAN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274327,17 +273339,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 204,
+ "m_parent_index": 69,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_PRINT_LEVEL",
- "description": "The detail of printing information is read as an integer number from the next line. Currently there is only minimal output for $<5$ and maximal output for $\\geq 5$.",
+ "name": "x_cpmd_section_input_CPMD_INITIALIZE_WAVEFUNCTION",
+ "description": "The initial guess for wavefunction optimization are either random functions or functions derived from the atomic pseudo-wavefunctions. For INITIALIZE WAVEFUNCTION\nATOMS PRIMITIVE, CPMD will use the occupation information given in the \\&BASIS section\nin order to construct a minimum spin multiplicity (i.e. doublet or singlet) initial\nwavefunction from the pseudo atomic orbitals. This option may be helpful to avoid\nexcessive spin contamination in CDFT calculations (together with an already good\ninitial guess for $V$) as it allows a strict initial localisation of excess spins on\nany atom species.\n\n{\\bf Default} is to use the {\\bf atomic pseudo-wavefunctions}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_PRINT_LEVEL_options",
- "description": "The options given for keyword PRINT_LEVEL.",
+ "name": "x_cpmd_input_CPMD_INITIALIZE_WAVEFUNCTION_options",
+ "description": "The options given for keyword INITIALIZE_WAVEFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274348,8 +273360,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_PRINT_LEVEL_parameters",
- "description": "The parameters for keyword PRINT_LEVEL.",
+ "name": "x_cpmd_input_CPMD_INITIALIZE_WAVEFUNCTION_parameters",
+ "description": "The parameters for keyword INITIALIZE_WAVEFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274360,17 +273372,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 205,
+ "m_parent_index": 70,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_PROCESSOR_GROUPS",
- "description": "% This is only needed for {\\em fine}--tuning load balancing in case of path integral runs {\\em iff} two level parallelization is used. The default optimizes the combined\nload balancing of the parallelization over replicas and g--vectors. The default load\ndistribution is usually optimal. Separate the total number of processors into a\ncertain number of processor groups that is read from the following line; only 2$^N$ =\n2, 4, 8, 16, $\\dots$ groups are allowed and the maximum number of groups is the number\nof replicas. Every processor group is headed by one PARENT and has several CHILDREN\nthat work together on a single replica at one time; the processor groups work\nsequentially on replicas if there is more than one replica assigned to one processor\ngroup.\n\nNote: if the resulting number of processor groups is much smaller than the number of\nreplicas (which occurs in ``odd'' cases) specifying the number of processor groups to\nbe equal to the number of replicas might be more efficient.\n\nThis keyword is only active in parallel mode.",
+ "name": "x_cpmd_section_input_CPMD_INTERFACE",
+ "description": "Use CPMD together with a classical molecular dynamics code. CPMD and the classical MD code are run simultaneously and communicate via a file based protocol. See the file\negointer.F for more details. This needs a specially adapted version of the respective\nclassical MD code. So far, there is an interface\\cite{egoqmmm,gmxqmmm} to the MD\nprograms ego\\cite{ego1,ego2} and Gromacs\\cite{gmx3}. When using the suboption\nPCGFIRST the code will use \\refkeyword{PCG}~MINIMIZE on the very first wavefunction\noptimization and then switch back to DIIS.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_PROCESSOR_GROUPS_options",
- "description": "The options given for keyword PROCESSOR_GROUPS.",
+ "name": "x_cpmd_input_CPMD_INTERFACE_options",
+ "description": "The options given for keyword INTERFACE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274381,8 +273393,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_PROCESSOR_GROUPS_parameters",
- "description": "The parameters for keyword PROCESSOR_GROUPS.",
+ "name": "x_cpmd_input_CPMD_INTERFACE_parameters",
+ "description": "The parameters for keyword INTERFACE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274393,17 +273405,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 206,
+ "m_parent_index": 71,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_READ_REPLICAS",
- "description": "Read all $P$ replicas from a file with a name to be specified in the following line, for the input format see subroutine rreadf.F.",
+ "name": "x_cpmd_section_input_CPMD_INTFILE",
+ "description": "This keyword means {\\it Interface File} and allows to select a special file name in the reading and writing stages. The file name (max 40 characters) must be supplied in\nthe next line.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_READ_REPLICAS_options",
- "description": "The options given for keyword READ_REPLICAS.",
+ "name": "x_cpmd_input_CPMD_INTFILE_options",
+ "description": "The options given for keyword INTFILE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274414,8 +273426,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_READ_REPLICAS_parameters",
- "description": "The parameters for keyword READ_REPLICAS.",
+ "name": "x_cpmd_input_CPMD_INTFILE_parameters",
+ "description": "The parameters for keyword INTFILE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274426,17 +273438,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 207,
+ "m_parent_index": 72,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_STAGING",
- "description": "Use the staging representation~\\cite{Tuckerman96} of the path integral propagator. It is possible to impose a mass disparity between centroid and non--centroid coordinates\nby dividing the fictitous masses of only the {\\em non}--centroid $s=2, \\dots ,P$\nreplicas by the adiabaticity control factor FACSTAGE. This dimensionless factor {\\em\nmust always} be specified in the following line. Note: the eigen--{\\em frequencies} of\nthe $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see\nRef.~\\cite{Martyna96}(b). Note: using FACSTAGE~$\\not= 1.0$ essentially makes no sense\nwithin the STAGING scheme, but see its use within CENTROID DYNAMICS and NORMAL MODES.",
+ "name": "x_cpmd_section_input_CPMD_ISOLATED_MOLECULE",
+ "description": "Calculate the ionic temperature assuming that the system consists of an isolated molecule or cluster.\n\nNote:\n\nThis keyword affects exclusively the determination of the number of dynamical degrees\nof freedom.\n\nThis keyword does \\textbf{not} activate the 'cluster option' \\refkeyword{SYMMETRY} 0,\nbut it is activated if SYMMETRY 0 is used \\textbf{unless} the keyword\n\\refkeyword{QMMM} is set as well.\n\nIt allows studying an isolated molecule or cluster within periodic boundary\nconditions.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_STAGING_options",
- "description": "The options given for keyword STAGING.",
+ "name": "x_cpmd_input_CPMD_ISOLATED_MOLECULE_options",
+ "description": "The options given for keyword ISOLATED_MOLECULE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274447,8 +273459,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_STAGING_parameters",
- "description": "The parameters for keyword STAGING.",
+ "name": "x_cpmd_input_CPMD_ISOLATED_MOLECULE_parameters",
+ "description": "The parameters for keyword ISOLATED_MOLECULE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274459,17 +273471,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 208,
+ "m_parent_index": 73,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD_TROTTER_DIMENSION",
- "description": "The Trotter number $P$, i.e. the number of ``replicas'', ``beads'', or ``imaginary time slices'' which are used in order to discretize the Feynman--Kac path integral of\nthe nuclei, is read from the next line. If NORMAL MODES or STAGING is not activated\nthe path integral is discretized in cartesian coordinates in real space (so--called\n``primitive coordinates''). A discussion about controlling discretization errors and\non estimating $P$ in advance is given in Ref.~\\cite{knoll-marx-00}.",
+ "name": "x_cpmd_section_input_CPMD_KSHAM",
+ "description": "Write out the Kohn-Sham Hamiltonian Matrix in the orbital basis given in the RESTART file to KS\\_HAM. For this option to work the \\refkeyword{RESTART} option and\n\\refkeyword{OPTIMIZE WAVEFUNCTION} have to be activated. This option is useful for\nfragment orbital DFT (FODFT) calculations. Orbitals for the output of the FO-DFT\nmatrix element can be given with the option {\\bf STATE}, then indics of the two\norbitals are read from the next line. {\\bf ROUT} controls printing of involved\norbitals.\\\\ {\\bf MATRIX} instructs CPMD to read a transformation matrix from the file\nLOWDIN\\_A to transform the KS-Hamiltonian to the non-orthogonal orbital basis",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_TROTTER_DIMENSION_options",
- "description": "The options given for keyword TROTTER_DIMENSION.",
+ "name": "x_cpmd_input_CPMD_KSHAM_options",
+ "description": "The options given for keyword KSHAM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274480,8 +273492,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_TROTTER_DIMENSION_parameters",
- "description": "The parameters for keyword TROTTER_DIMENSION.",
+ "name": "x_cpmd_input_CPMD_KSHAM_parameters",
+ "description": "The parameters for keyword KSHAM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274492,144 +273504,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 209,
+ "m_parent_index": 74,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PIMD",
- "description": "Path integral molecular dynamics (PIMD)",
+ "name": "x_cpmd_section_input_CPMD_LANCZOS_DIAGONALIZATION",
+ "description": "Use {\\bf Lanczos diagonalization} scheme. \\textbf{Default} with \\textbf{free energy functional}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_default_keyword",
- "description": "The parameters that are present in the section PIMD even without a keyword.",
+ "name": "x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_options",
+ "description": "The options given for keyword LANCZOS_DIAGONALIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_CENTROID_DYNAMICS",
- "sub_section": "/packages/30/section_definitions/196",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_CLASSICAL_TEST",
- "sub_section": "/packages/30/section_definitions/197",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_DEBROGLIE",
- "sub_section": "/packages/30/section_definitions/198",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_FACMASS",
- "sub_section": "/packages/30/section_definitions/199",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_GENERATE_REPLICAS",
- "sub_section": "/packages/30/section_definitions/200",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_INITIALIZATION",
- "sub_section": "/packages/30/section_definitions/201",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_NORMAL_MODES",
- "sub_section": "/packages/30/section_definitions/202",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_OUTPUT",
- "sub_section": "/packages/30/section_definitions/203",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_PRINT_LEVEL",
- "sub_section": "/packages/30/section_definitions/204",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_PROCESSOR_GROUPS",
- "sub_section": "/packages/30/section_definitions/205",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_READ_REPLICAS",
- "sub_section": "/packages/30/section_definitions/206",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_STAGING",
- "sub_section": "/packages/30/section_definitions/207",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_TROTTER_DIMENSION",
- "sub_section": "/packages/30/section_definitions/208",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_parameters",
+ "description": "The parameters for keyword LANCZOS_DIAGONALIZATION.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 210,
+ "m_parent_index": 75,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_AVERAGED_POTENTIAL",
- "description": "Calculate averaged electrostatic potential in spheres of radius Rcut around the atomic positions. Parameter Rcut is read in from next line.",
+ "name": "x_cpmd_section_input_CPMD_LANCZOS_PARAMETER",
+ "description": "Give four parameters for Lanczos diagonalization in the next line: \\begin{itemize} \\item Maximal number of Lanczos iterations (50 is enough), \\item Maximal number for\nthe Krylov sub-space (8 best value), \\item Blocking dimension ( $\\leq NSTATE$, best in\nrange 20-100) If you put a negative or zero number, this parameter is fixed by the\nprogram in function of the number of states ($(n+1)/(int(n/100+1))$). \\item Tolerance\nfor the accuracy of wavefunctions ($10^{-8}$ otherwise $10^{-12}$ with Trotter\napproximation) \\end{itemize} If n is specified, read $n-1$ lines after the first one,\ncontaining a threshold density and a tolerance. See the hints section\n\\ref{hints:lanczos} for more information.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_AVERAGED_POTENTIAL_options",
- "description": "The options given for keyword AVERAGED_POTENTIAL.",
+ "name": "x_cpmd_input_CPMD_LANCZOS_PARAMETER_options",
+ "description": "The options given for keyword LANCZOS_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274640,8 +273558,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_AVERAGED_POTENTIAL_parameters",
- "description": "The parameters for keyword AVERAGED_POTENTIAL.",
+ "name": "x_cpmd_input_CPMD_LANCZOS_PARAMETER_parameters",
+ "description": "The parameters for keyword LANCZOS_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274652,17 +273570,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 211,
+ "m_parent_index": 76,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_CHARGES",
- "description": "Calculate atomic charges. Charges are calculated according to the method of Hirshfeld~\\cite{Hirshfeld77} and charges derived from the electrostatic\npotential~\\cite{Cox84}.",
+ "name": "x_cpmd_section_input_CPMD_LANGEVIN",
+ "description": "Use a (generalized) Langevin equation to thermostat the simulation\\cite{Ceriotti10}. By default, the component of the noise parallel to the center of mass velocity is\nremoved at each step of the thermostat. Removal can be disabled by the option {\\sl\nMOVECM}. \\\\\\smallskip {\\sl CUSTOM:} \\hfill\\begin{minipage}[t]{10cm} The {\\bf number of\nadditional momenta} of the generalized Langevin equation {\\sl NS} is read from the\nnext line. The drift matrix (dimension $(NS+1)\\times(NS+1)$) is read from the file\n\\texttt{GLE-A}, which must be in the same directory in which the program is run.\nOptionally, the static covariance for the GLE dynamics can be provided in the file\n\\texttt{GLE-C}, so as to generate {\\bf non-canonical sampling}. A library of GLE\nparameters can be downloaded from\n\\htref{http://gle4md.berlios.de/}{http://gle4md.berlios.de/} \\end{minipage}\n\\smallskip\\\\ A few {\\bf presets} are provided, and are activated by the keywords: {\\sl\nWHITE:} \\hfill\\begin{minipage}[t]{10cm} A simple {\\bf white-noise} Langevin dynamics\nis used. The optimally-sampled frequency {\\sl W0} (in cm$^{-1}$) is read from the next\nline. Note that use of {\\sl LANGEVIN WHITE} in conjunction with {\\sl MOLECULAR\nDYNAMICS CPMD} will most likely cause a large drift of the electronic temperature.\n\\end{minipage} {\\sl OPTIMAL:} \\hfill\\begin{minipage}[t]{10cm} An {\\bf optimal-\nsampling} generalized Langevin dynamics is used. The frequencies in the range from\n$10^{-4}${\\sl W0} up to {\\sl W0} will be sampled efficiently. Note that use of {\\sl\nLANGEVIN OPTIMAL} in conjunction with {\\sl MOLECULAR DYNAMICS CPMD} will cause a large\ndrift of the electronic temperature. This option is suggested for use in Born-\nOppenheimer MD. \\end{minipage} {\\sl CPMD:} \\hfill\\begin{minipage}[t]{10cm} A\ngeneralized Langevin dynamics is used which is designed to work in conjunction with\nCar-Parrinello MD. The highest ionic frequency {\\sl W0} (in cm$^{-1}$) is read from\nthe next line. Ionic frequencies down to $10^{-4}${\\sl W0} will be sampled\nefficiently, but not as much as for the {\\sl OPTIMAL} keyword. \\end{minipage} {\\sl\nSMART:} \\hfill\\begin{minipage}[t]{10cm} A generalized Langevin dynamics that aims to\nbe as efficient as possible on the slowest time scale accessible to a typical ab\ninitio simulation. In practice, vibrations with a time scale which is about 10000 time\nsteps will be sampled optimally, and faster modes will be sampled as efficiently as\npossible without disturbing slower modes. The highest ionic frequency {\\sl W0} (in\ncm$^{-1}$) is read from the next line. Will be about 50\\%{} more efficient than {\\sl\nOPTIMAL} for slow modes, but less efficient for fast vibrations. Use only with Born-\nOppenheimer dynamics. \\end{minipage}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CHARGES_options",
- "description": "The options given for keyword CHARGES.",
+ "name": "x_cpmd_input_CPMD_LANGEVIN_options",
+ "description": "The options given for keyword LANGEVIN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274673,8 +273591,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CHARGES_parameters",
- "description": "The parameters for keyword CHARGES.",
+ "name": "x_cpmd_input_CPMD_LANGEVIN_parameters",
+ "description": "The parameters for keyword LANGEVIN.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274685,17 +273603,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 212,
+ "m_parent_index": 77,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_CONDUCTIVITY",
- "description": "Computes the optical conductivity according to the Kubo-Greenwod formula \\begin{equation*} \\sigma(\\omega) = \\frac{2 \\pi e^2}{3m^2 V_{\\rm cell}} \\frac{1}{\\omega\n} \\sum_{i,j} (f_i-f_j) |\\langle \\psi _i| \\hat{\\bf p} |\\psi _j \\rangle |^2\n\\delta(\\epsilon _i -\\epsilon_j - \\hbar \\omega) \\label{condu} \\end{equation*} where\n$\\psi _i$ are the Kohn-Sham eigenstates, $\\epsilon _i$ their corresponding\neigenvalues, $f_i$ the occupation number and the difference $f_i-f_j$ takes care of\nthe fermionic occupancy. This calculation is executed when the keyword PROPERTIES is\nused in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END the keyword\nCONDUCTIVITY must be present and the interval interval $\\Delta \\omega$ for the\ncalculation of the spectrum is read from the next line. Note that, since this is a\n\"PROPERTIES\" calculation, {\\it you must have previously computed the electronic\nstructure of your system and have a consistent \\refkeyword{RESTART} file ready to\nuse}. Further keyword: \\texttt{STEP=0.14}, where (e.g.) 0.14 is the bin width in eV of\nthe $\\sigma(\\omega)$ histogram if you want it to be different from $\\Delta \\omega$. A\nfile MATRIX.DAT is written in your working directory, where all the non-zero\ntransition amplitudes and related informations are reported (see the header of\nMATRIX.DAT). An example of application is given in Refs.~\\cite{solve,solve2}.",
+ "name": "x_cpmd_section_input_CPMD_LBFGS",
+ "description": "Use the limited-memory BFGS method (L-BFGS) for linear scaling {\\bf optimization} of the {\\bf ionic positions}. For more informations, see~\\cite{LSCAL}. The information\nabout the Hessian for the quasi-Newton method employed is derived from the history of\nthe optimization~\\cite{LSCAL,Liu89}. Only one sub-option is allowed per line and the\nrespective parameter is read from the next line. The parameters mean: \\hfill\\smallskip\n{\\sl NREM}: \\hfill\\begin{minipage}[t]{10cm} {\\bf Number} of {\\bf ionic gradients} and\n{\\bf displacements remembered} to approximate the Hessian. The default is either 40 or\nthe number of ionic degrees of freedom, whichever is smaller. Values greater the\nnumber of degrees of freedom are not advisable. \\end{minipage} {\\sl NTRUST:}\n\\hfill\\begin{minipage}[t]{10cm} {\\sl NTRUST=1} switches from a trust radius algorithm\nto a {\\bf line search} algorithm. The default value of 0 ({\\bf trust radius}) is\nrecommended. \\end{minipage} {\\sl NRESTT:} \\hfill\\begin{minipage}[t]{10cm} {\\sl\nNRESTT$>$0} demands a {\\bf periodic reset} of the optimizer every {\\sl NRESTT} steps.\nDefault is 0 (no periodic reset). This option makes only sense if the ionic gradient\nis not accurate. \\end{minipage} {\\sl TRUSTR:} \\hfill\\begin{minipage}[t]{10cm} Maximum\nand initial {\\bf trust radius}. Default is 0.5 atomic units. \\end{minipage} It can be\nuseful to combine these keywords with the keywords \\refkeyword{PRFO},\n\\refkeyword{CONVERGENCE} ADAPT, \\refkeyword{RESTART} LSSTAT, \\refkeyword{PRINT} LSCAL\nON and others.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CONDUCTIVITY_options",
- "description": "The options given for keyword CONDUCTIVITY.",
+ "name": "x_cpmd_input_CPMD_LBFGS_options",
+ "description": "The options given for keyword LBFGS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274706,8 +273624,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CONDUCTIVITY_parameters",
- "description": "The parameters for keyword CONDUCTIVITY.",
+ "name": "x_cpmd_input_CPMD_LBFGS_parameters",
+ "description": "The parameters for keyword LBFGS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274718,17 +273636,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 213,
+ "m_parent_index": 78,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_CORE_SPECTRA",
- "description": "Computes the X-ray adsorption spectrum and related transition matrix elements according to Ref.~\\cite{xray}. This calculation is executed when the keyword\nPROPERTIES is used in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END\nthe keyword CORE SPECTRA must be present and the core atom number (e.g. 10 if it is\nthe 10$th$ atom in your list) and core level energy (in au) are read from the next\nline, while in the following line the $n$ and $l$ quantum numbers of the selected core\nlevel, along with the exponential factor $a$ of the STO orbital for the core level\nmust be provided. In the case of $1s$ states, the core orbital is reconstructed as\n\\begin{equation*} \\psi _{1s}(r) = 2 a^{\\frac{3}{2}} r \\cdot \\exp (-a\\cdot r)\n\\label{1s} \\end{equation*} and it is this $a$ value in au that must be supplied in\ninput. As a general rule, first-row elements in the neutral case have the following\n$a$ values: B (4.64), C (5.63), N (6.62), O (7.62). For an excited atom these values\nwould be of course a bit larger; e.g. for O it is 7.74453, i.e. 1.6 \\% larger. Since\nthis is a \"PROPERTIES\" calculation, {\\it you must have previously computed the\nelectronic structure of your system and have a consistent \\refkeyword{RESTART} file\nready to use}. A file XRAYSPEC.DAT is written in your working directory, containing\nall the square transition amplitudes and related informations, part of which are also\nwritten in the standard output. Waring: in order to use this keyword you need special\npseudopotentials. These are provided, at least for some elements, in the PP library of\nCPMD and are named as *\\_HOLE.psp",
+ "name": "x_cpmd_section_input_CPMD_LINEAR_RESPONSE",
+ "description": "A perturbation theory calculation is done, according to the (required) further input in the \\&RESP section. In the latter, one of the possible perturbation types (PHONONS,\nLANCZOS, RAMAN, FUKUI, KPERT, NMR, EPR, see section \\ref{sec:resp-section}) can be\nchosen, accompanied by further options.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CORE_SPECTRA_options",
- "description": "The options given for keyword CORE_SPECTRA.",
+ "name": "x_cpmd_input_CPMD_LINEAR_RESPONSE_options",
+ "description": "The options given for keyword LINEAR_RESPONSE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274739,8 +273657,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CORE_SPECTRA_parameters",
- "description": "The parameters for keyword CORE_SPECTRA.",
+ "name": "x_cpmd_input_CPMD_LINEAR_RESPONSE_parameters",
+ "description": "The parameters for keyword LINEAR_RESPONSE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274751,17 +273669,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 214,
+ "m_parent_index": 79,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_CUBECENTER",
- "description": "Sets the center of the cubefiles produced by the \\refkeyword{CUBEFILE} flag. The next line has to contain the coordinates of the center in Bohr or Angstrom, depending on\nwhether the \\refkeyword{ANGSTROM} keyword was given. \\textbf{Default} is the geometric\ncenter of the system.",
+ "name": "x_cpmd_section_input_CPMD_LOCAL_SPIN_DENSITY",
+ "description": "Use the local spin density approximation. {\\bf Warning:} Not all functionals are implemented for this option.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CUBECENTER_options",
- "description": "The options given for keyword CUBECENTER.",
+ "name": "x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_options",
+ "description": "The options given for keyword LOCAL_SPIN_DENSITY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274772,8 +273690,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CUBECENTER_parameters",
- "description": "The parameters for keyword CUBECENTER.",
+ "name": "x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_parameters",
+ "description": "The parameters for keyword LOCAL_SPIN_DENSITY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274784,17 +273702,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 215,
+ "m_parent_index": 80,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_CUBEFILE",
- "description": "Plots the requested objects in .CUBE file format. If ORBITALS are demanded, the total number as well as the indices have to be given on the next and second next line.\nHALFMESH reduces the number of grid points per direction by 2, thus reducing the file\nsize by a factor of 8.",
+ "name": "x_cpmd_section_input_CPMD_LSD",
+ "description": "Use the local spin density approximation. {\\bf Warning:} Not all functionals are implemented for this option.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CUBEFILE_options",
- "description": "The options given for keyword CUBEFILE.",
+ "name": "x_cpmd_input_CPMD_LSD_options",
+ "description": "The options given for keyword LSD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274805,8 +273723,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CUBEFILE_parameters",
- "description": "The parameters for keyword CUBEFILE.",
+ "name": "x_cpmd_input_CPMD_LSD_parameters",
+ "description": "The parameters for keyword LSD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274817,17 +273735,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 216,
+ "m_parent_index": 81,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_DIPOLE_MOMENT",
- "description": "Calculate the dipole moment. Without the additional keywords {\\bf BERRY} or {\\bf RS} this is only implemented for\nsimple cubic and fcc supercells. The keyword {\\bf RS} requests the use of the real-\nspace algorithm. The keyword {\\bf BERRY} requests the use of the Berry phase\nalgorithm.\n\n{\\bf Default} is to use the real-space algorithm.",
+ "name": "x_cpmd_section_input_CPMD_MAXITER",
+ "description": "The maximum number of iteration steps for the self-consistency of wavefunctions. Recommended use instead of \\refkeyword{MAXSTEP} for pure wavefunction optimisation.\nThe value is read from the next line. {\\bf Default} is {\\bf 10000} steps.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_DIPOLE_MOMENT_options",
- "description": "The options given for keyword DIPOLE_MOMENT.",
+ "name": "x_cpmd_input_CPMD_MAXITER_options",
+ "description": "The options given for keyword MAXITER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274838,8 +273756,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_DIPOLE_MOMENT_parameters",
- "description": "The parameters for keyword DIPOLE_MOMENT.",
+ "name": "x_cpmd_input_CPMD_MAXITER_parameters",
+ "description": "The parameters for keyword MAXITER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274850,17 +273768,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 217,
+ "m_parent_index": 82,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_EXCITED_DIPOLE",
- "description": "Calculate the difference of dipole moments between the ground state density and a density generated by differently occupied Kohn-Sham orbitals. On the next line the\nnumber of dipole moments to calculate and the total number orbitals has to be given.\nOn the following lines the occupation of the states for each calculation has to be\ngiven. By default the dipoles are calculated by the method used for the {\\bf DIPOLE\nMOMENT} option and the same restrictions apply. If the {\\bf LOCAL DIPOLE} option is\nspecified the dipole moment differences are calculated within the same boxes.",
+ "name": "x_cpmd_section_input_CPMD_MAXRUNTIME",
+ "description": "The maximum RUN TIME (ELAPSED TIME) in seconds to be used is read from the next line. The calculation will stop after the given amount of time. {\\bf Default} is no limit.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_EXCITED_DIPOLE_options",
- "description": "The options given for keyword EXCITED_DIPOLE.",
+ "name": "x_cpmd_input_CPMD_MAXRUNTIME_options",
+ "description": "The options given for keyword MAXRUNTIME.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274871,8 +273789,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_EXCITED_DIPOLE_parameters",
- "description": "The parameters for keyword EXCITED_DIPOLE.",
+ "name": "x_cpmd_input_CPMD_MAXRUNTIME_parameters",
+ "description": "The parameters for keyword MAXRUNTIME.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274883,17 +273801,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 218,
+ "m_parent_index": 83,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_LDOS",
- "description": "Calculate the layer projected density of states. The number of layers is read from the next line. To use the LDOS keyword, the user must first have performed a wavefunction\noptimization and then restart with with the \\refkeyword{PROPERTIES} and\n\\refkeyword{LANCZOS DIAGONALIZATION} keywords in the \\&CPMD section (and LDOS in the\n\\&PROP section). \\textbf{Warning:} If you use special k-points for a special\nstructure you need to symmetrize charge density for which you must specify the\n\\refkeyword{POINT GROUP}.",
+ "name": "x_cpmd_section_input_CPMD_MAXSTEP",
+ "description": "The maximum number of steps for geometry optimization or molecular dynamics to be performed. In the case of pure wavefunction optimisation, this keyword may be used\ninstead of \\refkeyword{MAXITER}. The value is read from the next line. {\\bf Default}\nis {\\bf 10000} steps.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LDOS_options",
- "description": "The options given for keyword LDOS.",
+ "name": "x_cpmd_input_CPMD_MAXSTEP_options",
+ "description": "The options given for keyword MAXSTEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274904,8 +273822,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LDOS_parameters",
- "description": "The parameters for keyword LDOS.",
+ "name": "x_cpmd_input_CPMD_MAXSTEP_parameters",
+ "description": "The parameters for keyword MAXSTEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274916,17 +273834,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 219,
+ "m_parent_index": 84,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_LOCAL_DIPOLE",
- "description": "Calculate $numloc$ local dipole moments. $numloc$ is read from the next line followed by two numloc lines with the format: \\\\ $xmin$ $ymin$ $zmin$ \\\\ $xmax$ $ymax$ $zmax$",
+ "name": "x_cpmd_section_input_CPMD_MEMORY",
+ "description": "Using {\\bf BIG}, the structure factors for the density cutoff are only calculated once and stored for reuse. This option allows for considerable time savings in connection\nwith Vanderbilt pseudopotentials. {\\bf Default} is ({\\bf SMALL}) to {\\bf recalculate}\nthem whenever needed.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LOCAL_DIPOLE_options",
- "description": "The options given for keyword LOCAL_DIPOLE.",
+ "name": "x_cpmd_input_CPMD_MEMORY_options",
+ "description": "The options given for keyword MEMORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274937,9 +273855,9 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LOCAL_DIPOLE_parameters",
- "description": "The parameters for keyword LOCAL_DIPOLE.",
- "type": {
+ "name": "x_cpmd_input_CPMD_MEMORY_parameters",
+ "description": "The parameters for keyword MEMORY.",
+ "type": {
"type_kind": "python",
"type_data": "str"
},
@@ -274949,17 +273867,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 220,
+ "m_parent_index": 85,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_LOCALIZE",
- "description": "Localize the molecular orbitals \\cite{Hutter94b} as defined through the atomic basis set. The same localization transformation is then applied also to the wavefunctions\nin the plane wave basis. These wavefunction can be printed with the keyword {\\bf\nRHOOUT} specified in the section \\&CPMD section.",
+ "name": "x_cpmd_section_input_CPMD_MIRROR",
+ "description": "Write the input file to the output.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LOCALIZE_options",
- "description": "The options given for keyword LOCALIZE.",
+ "name": "x_cpmd_input_CPMD_MIRROR_options",
+ "description": "The options given for keyword MIRROR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274970,8 +273888,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LOCALIZE_parameters",
- "description": "The parameters for keyword LOCALIZE.",
+ "name": "x_cpmd_input_CPMD_MIRROR_parameters",
+ "description": "The parameters for keyword MIRROR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -274982,17 +273900,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 221,
+ "m_parent_index": 86,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_NOPRINT_ORBITALS",
- "description": "Do not print the wavefunctions in the atomic basis set.",
+ "name": "x_cpmd_section_input_CPMD_MIXDIIS",
+ "description": "Not documented",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_NOPRINT_ORBITALS_options",
- "description": "The options given for keyword NOPRINT_ORBITALS.",
+ "name": "x_cpmd_input_CPMD_MIXDIIS_options",
+ "description": "The options given for keyword MIXDIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275003,8 +273921,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_NOPRINT_ORBITALS_parameters",
- "description": "The parameters for keyword NOPRINT_ORBITALS.",
+ "name": "x_cpmd_input_CPMD_MIXDIIS_parameters",
+ "description": "The parameters for keyword MIXDIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275015,17 +273933,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 222,
+ "m_parent_index": 87,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS",
+ "name": "x_cpmd_section_input_CPMD_MIXSD",
"description": "Not documented",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_OPTIMIZE_SLATER_EXPONENTS_options",
- "description": "The options given for keyword OPTIMIZE_SLATER_EXPONENTS.",
+ "name": "x_cpmd_input_CPMD_MIXSD_options",
+ "description": "The options given for keyword MIXSD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275036,8 +273954,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_OPTIMIZE_SLATER_EXPONENTS_parameters",
- "description": "The parameters for keyword OPTIMIZE_SLATER_EXPONENTS.",
+ "name": "x_cpmd_input_CPMD_MIXSD_parameters",
+ "description": "The parameters for keyword MIXSD.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275048,17 +273966,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 223,
+ "m_parent_index": 88,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_POLARISABILITY",
- "description": "Computes the polarisability of a system, intended as dipole moment per unit volume.",
+ "name": "x_cpmd_section_input_CPMD_MODIFIED_GOEDECKER",
+ "description": "To be used in combination with \\refkeyword{LOW SPIN EXCITATION}~\\textbf{ROKS}. Calculation of the off-diagonal Kohn-Sham matrix elements $F_{AB}$ and $F_{BA}$ (with\nA, B: ROKS-SOMOs) is performed according to a modified Goedecker-Umrigar scheme (\n$F_{AB} := (1-\\lambda _{AB})F_{AB} + \\lambda _{AB} F_{BA}$ and $F_{BA} := (1-\\lambda\n_{BA})F_{BA} + \\lambda _{BA} F_{AB}$ ). Default values are $\\lambda _{AB}=-0.5$ and\n$\\lambda _{BA}=0.5$. see Ref.~\\cite{GrimmJCP2003}. With the optional keyword\n\\textbf{PARAMETERS}: $\\lambda _{AB}$ and $\\lambda _{BA}$ are read from the next line.\nCan be used to avoid unphysical rotation of the SOMOs. Always check the orbitals! See\nalso \\ref{hints:roks}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_POLARISABILITY_options",
- "description": "The options given for keyword POLARISABILITY.",
+ "name": "x_cpmd_input_CPMD_MODIFIED_GOEDECKER_options",
+ "description": "The options given for keyword MODIFIED_GOEDECKER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275069,8 +273987,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_POLARISABILITY_parameters",
- "description": "The parameters for keyword POLARISABILITY.",
+ "name": "x_cpmd_input_CPMD_MODIFIED_GOEDECKER_parameters",
+ "description": "The parameters for keyword MODIFIED_GOEDECKER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275081,17 +273999,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 224,
+ "m_parent_index": 89,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_POPULATION_ANALYSIS",
- "description": "The type of population analysis that is performed with the projected wavefunctions. L\\\"owdin charges are given with both options. For the Davidson\nanalysis~\\cite{Davidson67} the maximum complexity can be specified with the keyword\n{\\bf n-CENTER}. Default for n is 2, terms up to 4 are programmed. For the Davidson\noption one has to specify the number of atomic orbitals that are used in the analysis.\nFor each species one has to give this number in a separate line. An input example for\na water molecule is given in the hints section \\ref{hints:pop}.",
+ "name": "x_cpmd_section_input_CPMD_MOLECULAR_DYNAMICS",
+ "description": "Perform a molecular dynamics (MD) run. {\\bf CP} stands for a Car-Parrinello type MD. With the option {\\bf BO} a Born-Oppenheimer MD is performed where the wavefunction is\nreconverged after each MD-step. {\\bf EH} specifies Ehrenfest type dynamics according\nto which the Kohn-Sham orbitals are propagated in time (real electronic dynamics\ncoupled to the nuclear dynamics). In this case the time step has to be decreased\naccordingly due to the small mass of the electrons (typical values between 0.01 and\n0.1 au). If you use EH dynamics and additional input section {\\&PTDDFT} need to be\nspecified. You need to start the dynamics with well converged KS orbitals from the\nRESTART file (before starting the EH dynamics do an optimization of the wavefunction\nwith a convergence of {1.D-8} or {1.D-9}, if possibe. An additional file called\n\"wavefunctions\" is produced, which containes the complex KS orbitals needed for the\nrestart of the EH dynamics (see restart options in {\\&PTDDFT}). Typical (minimal)\ninput \\&CPMD and \\&PTDDFT sections to be used with EH dynmiacs \\&CPMD MOLECULAR\nDYNAMICS EH RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY RUNGE-KUTTA TIMESTEP\n0.01 MAXSTEP 10000 \\&END \\&PTDDFT ACCURACY 1.0D-8 RESTART 2 \\&END The\nkeywords CAYLEY and RUNGE-KUTTA specifies the algorithms used for the propagation of\nthe KS orbitals (are the default and recommended options). {\\bf CLASSICAL } means that\na MD that includes classical atoms is performed. If {\\bf FILE} is set, then the\ntrajectory is reread from a file instead of being calculated. This is useful for\nperforming analysis on a previous trajectory. Can be used in conjonction with the\nstandard MD options like DIPOLE DYNAMICS and WANNIER; some other features like LINEAR\nRESPONSE are also enabled. The trajectory is read from a file named TRAJSAVED (usually\na copy of a previous TRAJECTORY file), or TRAJSAVED.xyz if {\\bf XYZ} is set. {\\bf\nNSKIP} and {\\bf NSAMPLE} control the selection of frames read: the frame read at step\nISTEP is NSKIP+ISTEP*NSAMPLE. {\\bf Default} is {\\bf CP}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_POPULATION_ANALYSIS_options",
- "description": "The options given for keyword POPULATION_ANALYSIS.",
+ "name": "x_cpmd_input_CPMD_MOLECULAR_DYNAMICS_options",
+ "description": "The options given for keyword MOLECULAR_DYNAMICS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275102,8 +274020,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_POPULATION_ANALYSIS_parameters",
- "description": "The parameters for keyword POPULATION_ANALYSIS.",
+ "name": "x_cpmd_input_CPMD_MOLECULAR_DYNAMICS_parameters",
+ "description": "The parameters for keyword MOLECULAR_DYNAMICS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275114,17 +274032,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 225,
+ "m_parent_index": 90,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION",
- "description": "The wavefunctions are projected on atomic orbitals. The projected wavefunctions are then used to calculate atomic populations and bond orders. The atomic orbitals to\nproject on are taken from the \\&BASIS section. If there is no \\&BASIS section in the\ninput a minimal Slater basis is used. See section~\\ref{input:basis} for more details.",
+ "name": "x_cpmd_section_input_CPMD_MOVERHO",
+ "description": "Mixing used during optimization of geometry or molecular dynamics. Use atomic or pseudowavefunctions to project wavefunctions in order to calculate the new ones with\nmovement of atoms. Read in the next line the parameter (typically 0.2).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_options",
- "description": "The options given for keyword PROJECT_WAVEFUNCTION.",
+ "name": "x_cpmd_input_CPMD_MOVERHO_options",
+ "description": "The options given for keyword MOVERHO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275135,8 +274053,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_parameters",
- "description": "The parameters for keyword PROJECT_WAVEFUNCTION.",
+ "name": "x_cpmd_input_CPMD_MOVERHO_parameters",
+ "description": "The parameters for keyword MOVERHO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275147,17 +274065,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 226,
+ "m_parent_index": 91,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP_TRANSITION_MOMENT",
- "description": "Calculate the dipole transition matrix element. On the following lines, the number of transitions and the involved orbitals are given.\nExample: {\\tt \\begin{tabular}{ccc} \\multicolumn{2}{l}{\\bf TRANSITION MOMENT} 2 & 6\n& 7 6 & 8 \\end{tabular} }\n\nThis calculates the dipole transition matrix elements between KS states 6 and 7, and\nbetween 6 and 8.",
+ "name": "x_cpmd_section_input_CPMD_MOVIE",
+ "description": "Write the atomic coordinates without applying periodic boundary conditions in MOVIE format every {\\sl IMOVIE} time steps on file {\\em MOVIE}. {\\sl IMOVIE} is read from\nthe next line. {\\bf Default} is {\\bf not} to write a movie file.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_TRANSITION_MOMENT_options",
- "description": "The options given for keyword TRANSITION_MOMENT.",
+ "name": "x_cpmd_input_CPMD_MOVIE_options",
+ "description": "The options given for keyword MOVIE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275168,8 +274086,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_TRANSITION_MOMENT_parameters",
- "description": "The parameters for keyword TRANSITION_MOMENT.",
+ "name": "x_cpmd_input_CPMD_MOVIE_parameters",
+ "description": "The parameters for keyword MOVIE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275180,176 +274098,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 227,
+ "m_parent_index": 92,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PROP",
- "description": "Calculation of properties",
+ "name": "x_cpmd_section_input_CPMD_NOGEOCHECK",
+ "description": "Default is to check all atomic distances and stop the program if the smallest disctance is below 0.5 Bohr. This keyword requests not to perform the check.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_default_keyword",
- "description": "The parameters that are present in the section PROP even without a keyword.",
+ "name": "x_cpmd_input_CPMD_NOGEOCHECK_options",
+ "description": "The options given for keyword NOGEOCHECK.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_AVERAGED_POTENTIAL",
- "sub_section": "/packages/30/section_definitions/210",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_CHARGES",
- "sub_section": "/packages/30/section_definitions/211",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_CONDUCTIVITY",
- "sub_section": "/packages/30/section_definitions/212",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_CORE_SPECTRA",
- "sub_section": "/packages/30/section_definitions/213",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_CUBECENTER",
- "sub_section": "/packages/30/section_definitions/214",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_CUBEFILE",
- "sub_section": "/packages/30/section_definitions/215",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_DIPOLE_MOMENT",
- "sub_section": "/packages/30/section_definitions/216",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_EXCITED_DIPOLE",
- "sub_section": "/packages/30/section_definitions/217",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_LDOS",
- "sub_section": "/packages/30/section_definitions/218",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_LOCAL_DIPOLE",
- "sub_section": "/packages/30/section_definitions/219",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_LOCALIZE",
- "sub_section": "/packages/30/section_definitions/220",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_NOPRINT_ORBITALS",
- "sub_section": "/packages/30/section_definitions/221",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS",
- "sub_section": "/packages/30/section_definitions/222",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_POLARISABILITY",
- "sub_section": "/packages/30/section_definitions/223",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_POPULATION_ANALYSIS",
- "sub_section": "/packages/30/section_definitions/224",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION",
- "sub_section": "/packages/30/section_definitions/225",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP_TRANSITION_MOMENT",
- "sub_section": "/packages/30/section_definitions/226",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_NOGEOCHECK_parameters",
+ "description": "The parameters for keyword NOGEOCHECK.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 228,
+ "m_parent_index": 93,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PTDDFT_ACCURACY",
- "description": "Specifies the accuracy to be reached in the Cayley propagation scheme used in Ehrenfest type of dynamics and spectra calculation.",
+ "name": "x_cpmd_section_input_CPMD_NONORTHOGONAL_ORBITALS",
+ "description": "Use the norm constraint method~\\cite{HutterIP} for molecular dynamics or non\\-orthogonal orbitals in an optimization run. On the next line the limit of the off\ndiagonal elements of the overlap matrix is defined. {\\bf Warning:} Adding or deleting\nthis option during a MD run needs special care.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_ACCURACY_options",
- "description": "The options given for keyword ACCURACY.",
+ "name": "x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_options",
+ "description": "The options given for keyword NONORTHOGONAL_ORBITALS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275360,8 +274152,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_ACCURACY_parameters",
- "description": "The parameters for keyword ACCURACY.",
+ "name": "x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_parameters",
+ "description": "The parameters for keyword NONORTHOGONAL_ORBITALS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275372,17 +274164,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 229,
+ "m_parent_index": 94,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PTDDFT_PIPULSE",
- "description": "Specifies a time dependent pi-pulse to be used with MOLECULAR DYNAMICS EH. Use PIPULSE together with TD\\_POTENTIAL. The pulse strength is read from the next line (see\nsubroutine gaugepot\\_laser in td\\_util.F for further details).",
+ "name": "x_cpmd_section_input_CPMD_NOSE_PARAMETERS",
+ "description": "The {\\bf parameters} controlling the {\\bf Nos\\'e thermostats}~\\cite{Nose84,Hoover85} are read in the following order from the next line: The {\\bf length} of the\nNos\\'e-Hoover chain for the {\\bf ions}, the {\\bf length} of the Nos\\'e-Hoover chain\nfor the {\\bf electrons}, the {\\bf length} of the Nos\\'e-Hoover chain for the {\\bf cell\nparameters}. (The respective {\\bf default} values are {\\bf 4}.) The {\\bf\nmultiplication factor} (NEDOF0, a real number) for the number of {\\bf electronic}\ndegrees of freedom. The used degrees of freedom (NEDOF) are defined as\n$NEDOF=NEDOF0*X$ If NEDOF0 is a negative number X is the true number of DOFs, if it's\na positive number, X is the number of electronic states ({\\bf default} for NEDOF0 is\n{\\bf 6}). The order of the {\\bf Suzuki/Yoshida integrator} ({\\bf default} is {\\bf 7},\nchoices are 3, 5, 7, 9, 15, 25, 125 and 625), and the {\\bf decomposition ratio} of the\ntime step ({\\bf default} is {\\bf 1}). If this keyword is omitted, the defaults are\nused. {\\bf If the keyword is used \\underline{all} parameters have to be specified.}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_PIPULSE_options",
- "description": "The options given for keyword PIPULSE.",
+ "name": "x_cpmd_input_CPMD_NOSE_PARAMETERS_options",
+ "description": "The options given for keyword NOSE_PARAMETERS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275393,8 +274185,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_PIPULSE_parameters",
- "description": "The parameters for keyword PIPULSE.",
+ "name": "x_cpmd_input_CPMD_NOSE_PARAMETERS_parameters",
+ "description": "The parameters for keyword NOSE_PARAMETERS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275405,17 +274197,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 230,
+ "m_parent_index": 95,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PTDDFT_RESTFILE",
- "description": "Defines a restart code for the restart of the Ehrenfest dynamics (\\refkeyword{MOLECULAR DYNAMICS} EH) and the propagation spectra\n(\\refkeyword{PROPAGATION SPECTRA}). The restart option is read from the next line:\n0(=default) restart from the (complex)wavefunctions in the file wavefunctions. This\noption is used in case of a continuation run; 1. restart from the the orbital files\nWAVEFUNCTION.n, where $n$ is the index of the KS orbital and runs from $1$ to the\nnumber of s tates (This states a prepare in a previuos run using the KOHN-SHAM\nENERGIES principal keyward), 2; restart from the orbitals stored in RESTART (obtained\nfrom a optimization run with tight convergence (at least 1.D-7)).",
+ "name": "x_cpmd_section_input_CPMD_NOSE",
+ "description": "{\\bf Nos\\'e-Hoover chains}~\\cite{Nose84,Hoover85} for the {\\bf ions}, {\\bf electrons}, or {\\bf cell parameters} are used. The {\\bf target temperature} in Kelvin and the {\\bf\nthermostat frequency} in $cm^{-1}$, respectively the {\\bf fictitious kinetic energy}\nin atomic units and the {\\bf thermostat frequency} in $cm^{-1}$ are read from the next\nline. Two files NOSE\\_ENERGY and NOSE\\_TRAJEC are written at each step containing the\nNos\\'e-Hoover kinetic, potential and total energies along the dynamics (NOSE\\_ENERGY)\nand the Nos\\'e-Hoover variables and their velocities (NOSE\\_TRAJEC); these are useful\nin a wealth of post-processing calculations such as, e.~g. heat transfer\nproblems\\cite{heat1,heat2}. For the ionic case the additional keyword {\\bf ULTRA}\nselects a thermostat for each species, the keyword {\\bf MASSIVE} selects a thermostat\nfor each degree of freedom, and the keyword {\\bf CAFES} can be used to give different\ntemperatures to different groups of atoms\\cite{cafes02}. The syntax in the {\\bf CAFES}\ncase is:\\\\[2ex] \\texttt{NOSE IONS CAFES} ~~~~\\textsl{ncafesgrp}\n~~\\textsl{cpnumber\\_a\\_1}~~\\textsl{cpnumber\\_a\\_2}~~Temperature Frequency \\dots\n~~\\textsl{cpnumber\\_n\\_1}~~\\textsl{cpnumber\\_n\\_2}~~Temperature Frequency\\\\[2ex] There\nare \\textsl{ncafesgrp} groups, specified by giving their first CPMD atom number\n(\\textsl{cpnumber\\_X\\_1}) and last CPMD atom number (\\textsl{cpnumber\\_X\\_2}). In the\ncase of hybrid QM/MM simulations, you have to consult the QMMM\\_ORDER file to find\nthose numbers. The temperature and frequency can be different for each group. All\natoms of the system have to be in a CAFES group. A new file, \\texttt{CAFES} is created\ncontaining the temperature of each group (cols. 2 \\dots \\textsl{ncafesgrp+1}) and the\nenergy of the Nose-Hoover chains of that group (last columns). Using CAFES with\ndifferent temperatures only makes sense if the different groups are decoupled from\neach other by increasing the masses of the involved atoms. The mass can be specified\nin the topology / or with the \\refkeyword{ISOTOPE} keyword. However, you can only\nchange the mass of a complete CPMD species at a time. Hence, the topology and/or the\ninput should be such that atoms of different CAFES group are in different species.\n{\\bf NOTE:} CAFES is currently not restartable.\\\\[2ex] The keyword {\\bf LOCAL}\ncollects groups of atoms to seperate thermostats, each having its own Nos\\'e-Hoover\nchain. Specify the local thermostats as follows:\\\\[1ex] \\begin{tabular}{lll}\n\\multicolumn{3}{l}{\\tt NOSE IONS LOCAL} \\multicolumn{3}{l}{$n_l$ \\em (number of local\nthermostats)} \\em temperature 1 & \\em frequency 1& \\vdots \\em temperature $n_l$ & \\em\nfrequency $n_l$ &\\\\[1ex] \\multicolumn{3}{l}{$n_r$ \\em (number of atom ranges)} \\em\nthermostat number & \\em start atom & \\em end atom \\vdots &\\em ($n_r$ entries)&\n\\end{tabular} The parser for the atom ranges uses either the CPMD ordering or the\nGROMOS ordering in case of classical or QM/MM runs. Multiple ranges may be specified\nfor the same thermostat. Atoms belonging to the same CPMD constraint or the same\nsolvent molecule in QM/MM runs must belong to the same local thermostat. If {\\bf T0}\noption is present, the initial temperature for the Nos{\\'e}-Hoover chains are read\nsoon after the thermostat frequencies in the same line (also for the LOCAL\nthermostat). By default it is same as the target temperature of the thermostat. Note:\nThis is not implemented for the CAFES thermostat.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_RESTFILE_options",
- "description": "The options given for keyword RESTFILE.",
+ "name": "x_cpmd_input_CPMD_NOSE_options",
+ "description": "The options given for keyword NOSE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275426,8 +274218,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_RESTFILE_parameters",
- "description": "The parameters for keyword RESTFILE.",
+ "name": "x_cpmd_input_CPMD_NOSE_parameters",
+ "description": "The parameters for keyword NOSE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275438,64 +274230,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 231,
+ "m_parent_index": 96,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_PTDDFT",
- "description": "Propagation TDDFT for Ehrenfest dynamics and spectra calculation",
+ "name": "x_cpmd_section_input_CPMD_ODIIS",
+ "description": "Use the method of {\\bf direct inversion} in the iterative subspace for {\\bf optimization} of the {\\bf wavefunction}~\\cite{Hutter94a}. The number of DIIS vectors\nis read from the next line. (ODIIS with {\\bf 10 vectors} is the {\\bf default} method\nin optimization runs.) The preconditioning is controlled by the keyword\n\\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. By\ndefault, the number of wavefunction optimization cycles until DIIS is {\\bf reset} on\npoor progress, is the number of DIIS vectors. With {\\bf ODIIS NO\\_RESET}, this number\ncan be changed, or DIIS resets can be {\\bf disabled} altogether with a value of -1.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_default_keyword",
- "description": "The parameters that are present in the section PTDDFT even without a keyword.",
+ "name": "x_cpmd_input_CPMD_ODIIS_options",
+ "description": "The options given for keyword ODIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PTDDFT_ACCURACY",
- "sub_section": "/packages/30/section_definitions/228",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PTDDFT_PIPULSE",
- "sub_section": "/packages/30/section_definitions/229",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PTDDFT_RESTFILE",
- "sub_section": "/packages/30/section_definitions/230",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_ODIIS_parameters",
+ "description": "The parameters for keyword ODIIS.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 232,
+ "m_parent_index": 97,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_AMBER",
- "description": "An Amber functional form for the classical force field is used. In this case coordinates and topology files as obtained by Amber have to be converted in Gromos\nformat just for input/read consistency. This is done with the tool amber2gromos\navailabe with the CPMD/QMMM package. This keyword is mutually exclusive with the\n\\refkeyword{GROMOS} keyword (which is used by default).",
+ "name": "x_cpmd_section_input_CPMD_OPTIMIZE_GEOMETRY",
+ "description": "This option causes the program to optimize the geometry of the system through a sequence of wavefunction optimizations and position updates. The additional keyword\nXYZ requests writing the ``trajectory'' of the geometry additionally in xmol/xyz-\nformat in a file {\\em GEO\\_OPT.xyz}. If the keyword SAMPLE is given, {\\em NGXYZ} is\nread from the next line, and then only every {\\em NGXTZ} step is written to the\nxmol/xyz file. The {\\bf default} is to write every step ({\\em NGXYZ} = $1$). By\ndefault the a BFGS/DIIS algorithm is used (see \\refkeyword{GDIIS}) to updated the\nionic positions. Other options are: \\refkeyword{LBFGS}, \\refkeyword{PRFO}, and\n\\refkeLMAXyword{STEEPEST DESCENT} IONS. See \\refkeyword{OPTIMIZE WAVEFUNCTION} for\ndetails on the corresponding options for wavefunction optimizations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_AMBER_options",
- "description": "The options given for keyword AMBER.",
+ "name": "x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_options",
+ "description": "The options given for keyword OPTIMIZE_GEOMETRY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275506,8 +274284,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_AMBER_parameters",
- "description": "The parameters for keyword AMBER.",
+ "name": "x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_parameters",
+ "description": "The parameters for keyword OPTIMIZE_GEOMETRY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275518,17 +274296,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 233,
+ "m_parent_index": 98,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_BOX_TOLERANCE",
- "description": "The value for the box tolerance is read from the next line. In a QM/MM calculation the size of the QM-box is fixed and the QM-atoms must not come to close to the walls of\nthis box. On top of always recentering the QM-box around the center of the\ndistribution of the atoms, CPMD prints a warning message to the output when the\ndistribution extends too much to fit into the QM-box properly anymore. This value may\nneed to be adjusted to the requirements of the Poisson solver used (see section\n\\ref{hints:symm0}). {\\bf Default} value is 8~a.u.",
+ "name": "x_cpmd_section_input_CPMD_OPTIMIZE_WAVEFUNCTION",
+ "description": "Request a single point energy calculation through a wavefunction optimization. The resulting total energy is printed (for more output options see, e.g.,:\n\\refkeyword{PRINT}, \\refkeyword{RHOOUT}, \\refkeyword{ELF}) and a \\refkeyword{RESTART}\nfile is written. This restart file is a prerequisite for many other subsequent\ncalculation types in CPMD, e.g. \\refkeyword{MOLECULAR DYNAMICS} CP or\n\\refkeyword{PROPERTIES}. By default a DIIS optimizer is used (see \\refkeyword{ODIIS}),\nbut other options are: \\refkeyword{PCG} (optionally with MINIMIZE),\n\\refkeyword{LANCZOS DIAGONALIZATION}, \\refkeyword{DAVIDSON DIAGONALIZATION}, and\n\\refkeyword{STEEPEST DESCENT} ELECTRONS.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_BOX_TOLERANCE_options",
- "description": "The options given for keyword BOX_TOLERANCE.",
+ "name": "x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_options",
+ "description": "The options given for keyword OPTIMIZE_WAVEFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275539,8 +274317,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_BOX_TOLERANCE_parameters",
- "description": "The parameters for keyword BOX_TOLERANCE.",
+ "name": "x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_parameters",
+ "description": "The parameters for keyword OPTIMIZE_WAVEFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275551,17 +274329,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 234,
+ "m_parent_index": 99,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_BOX_WALLS",
- "description": "The thickness parameter for soft, reflecting QM-box walls is read from the next line. This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow\n-{\\bf p}_I$) when they reach the walls of the simulation supercell similar to the full\nquantum case, but acting along all the three directions $x,y,z$. In the case this\nkeyword is used in the \\&QMMM section,QM particles are reflected back in the QM box.\nContrary to the normal procedure of re-centering the QM-box, a soft, reflecting\nconfinement potential is applied if atoms come too close to the border of the QM\nbox~\\cite{box-walls}. It is highly recommended to also use \\refkeyword{SUBTRACT}\nCOMVEL in combination with this feature. {\\bf NOTE:} to have your QM-box properly\ncentered, it is best to run a short MD with this feature turned off and then start\nfrom the resulting restart with the soft walls turned on. Since the reflecting walls\nreverse the sign of the velocities, ${\\bf p}_I \\to -{\\bf p}_I$ ($I$ = QM atom index),\nbe aware that this options affects the momentum conservation in your QM subsystem.\nThis feature is {\\bf disabled by default}",
+ "name": "x_cpmd_section_input_CPMD_ORBITAL_HARDNESS",
+ "description": "Perform an orbital hardness calculation. See section \\&Hardness for further input options.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_BOX_WALLS_options",
- "description": "The options given for keyword BOX_WALLS.",
+ "name": "x_cpmd_input_CPMD_ORBITAL_HARDNESS_options",
+ "description": "The options given for keyword ORBITAL_HARDNESS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275572,8 +274350,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_BOX_WALLS_parameters",
- "description": "The parameters for keyword BOX_WALLS.",
+ "name": "x_cpmd_input_CPMD_ORBITAL_HARDNESS_parameters",
+ "description": "The parameters for keyword ORBITAL_HARDNESS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275584,17 +274362,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 235,
+ "m_parent_index": 100,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_CAPPING",
- "description": "Add (dummy) hydrogen atoms to the QM-system to saturate dangling bonds when cutting between MM- and QM-system. This needs a special pseudopotential entry in the \\&ATOMS\nsection (see section \\ref{sec:qmmm-cut-bonds} for more details).",
+ "name": "x_cpmd_section_input_CPMD_ORTHOGONALIZATION",
+ "description": "Orthogonalization in optimization runs is done either by a L\\\"owdin (symmetric) or Gram-Schmidt procedure. {\\bf Default} is Gram-Schmidt except for parallel runs where\nL\\\"owdin orthogonalization is used with the conjugate-gradient scheme. With the\nadditional keyword {\\bf MATRIX} the L\\\"owdin transformation matrix is written to a\nfile named LOWDIN\\_A.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_CAPPING_options",
- "description": "The options given for keyword CAPPING.",
+ "name": "x_cpmd_input_CPMD_ORTHOGONALIZATION_options",
+ "description": "The options given for keyword ORTHOGONALIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275605,8 +274383,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_CAPPING_parameters",
- "description": "The parameters for keyword CAPPING.",
+ "name": "x_cpmd_input_CPMD_ORTHOGONALIZATION_parameters",
+ "description": "The parameters for keyword ORTHOGONALIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275617,17 +274395,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 236,
+ "m_parent_index": 101,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_COORDINATES",
- "description": "On the next line the name of a Gromos96 format coordinate file has to be given. Note, that this file must match the corresponding input and topology files. Note, that in\ncase of hydrogen capping, this file has to be modified to also contain the respective\ndummy hydrogen atoms.",
+ "name": "x_cpmd_section_input_CPMD_PATH_INTEGRAL",
+ "description": "Perform a {\\bf path integral molecular dynamics} calculation~\\cite{Marx94,Marx96}. This keyword requires further input in the section \\&PIMD ... \\&END.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_COORDINATES_options",
- "description": "The options given for keyword COORDINATES.",
+ "name": "x_cpmd_input_CPMD_PATH_INTEGRAL_options",
+ "description": "The options given for keyword PATH_INTEGRAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275638,8 +274416,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_COORDINATES_parameters",
- "description": "The parameters for keyword COORDINATES.",
+ "name": "x_cpmd_input_CPMD_PATH_INTEGRAL_parameters",
+ "description": "The parameters for keyword PATH_INTEGRAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275650,17 +274428,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 237,
+ "m_parent_index": 102,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING",
- "description": "The electrostatic interaction of the quantum system with the classical system is explicitly kept into account for all classical atoms at a distance $r \\leq\n$~\\refspekeyword{RCUT\\_NN}{RCUT-NN} from any quantum atom and for all the MM atoms at\na distance of \\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r\n\\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and a charge larger than $0.1 e_0$ (NN\natoms). MM-atoms with a charge smaller than $0.1 e_0$ and a distance of\n\\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r \\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and\nall MM-atoms with \\refspekeyword{RCUT\\_MIX}{RCUT-MIX}~$< r\n\\leq$~\\refspekeyword{RCUT\\_ESP}{RCUT-ESP} are coupled to the QM system by a ESP\ncoupling Hamiltonian (EC atoms). If the additional \\texttt{LONG RANGE} keyword is\nspecified, the interaction of the QM-system with the rest of the classical atoms is\nexplicitly kept into account via interacting with a multipole expansion for the QM-\nsystem up to quadrupolar order. A file named \\texttt{MULTIPOLE} is produced. If\n\\texttt{LONG RANGE} is omitted the quantum system is coupled to the classical atoms\nnot in the NN-area and in the EC-area list via the force-field charges. If the\nkeyword \\texttt{ELECTROSTATIC COUPLING} is omitted, all classical atoms are coupled to\nthe quantum system by the force-field charges (mechanical coupling). The files\nINTERACTING.pdb, TRAJECTORY\\_INTERACTING, MOVIE\\_INTERACTING, TRAJ\\_INT.dcd, and ESP\n(or some of them) are created. The list of NN and EC atoms is updated every 100 MD\nsteps. This can be changed using the keyword \\refkeyword{UPDATE LIST}. The default\nvalues for the cut-offs are RCUT\\_NN=RCUT\\_MIX=RCUT\\_ESP=10 a.u.. These values can be\nchanged by the keywords \\refspekeyword{RCUT\\_NN}{RCUT-NN},\n\\refspekeyword{RCUT\\_MIX}{RCUT-MIX}, and \\refspekeyword{RCUT\\_ESP}{RCUT-ESP} with\n$r_{nn} \\leq r_{mix} \\leq r_{esp}$.",
+ "name": "x_cpmd_section_input_CPMD_PATH_MINIMIZATION",
+ "description": "Perform a {\\bf mean free energy path} search~\\cite{Eijnden06}. This keyword requires further input in the section \\&PATH ... \\&END.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_ELECTROSTATIC_COUPLING_options",
- "description": "The options given for keyword ELECTROSTATIC_COUPLING.",
+ "name": "x_cpmd_input_CPMD_PATH_MINIMIZATION_options",
+ "description": "The options given for keyword PATH_MINIMIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275671,8 +274449,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_ELECTROSTATIC_COUPLING_parameters",
- "description": "The parameters for keyword ELECTROSTATIC_COUPLING.",
+ "name": "x_cpmd_input_CPMD_PATH_MINIMIZATION_parameters",
+ "description": "The parameters for keyword PATH_MINIMIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275683,17 +274461,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 238,
+ "m_parent_index": 103,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_ESPWEIGHT",
- "description": "The ESP-charg fit weighting parameter is read from the next line. {\\bf Default} value is $0.1 e_0$.",
+ "name": "x_cpmd_section_input_CPMD_PATH_SAMPLING",
+ "description": "Use CPMD together with a reaction path sampling~\\cite{tps} program. This needs special software. Note: this keyword has {\\em nothing} to do with path integral MD as\nactivated by the keyword PATH INTEGRAL and as specified in the section \\&PIMD ...\n\\&END.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_ESPWEIGHT_options",
- "description": "The options given for keyword ESPWEIGHT.",
+ "name": "x_cpmd_input_CPMD_PATH_SAMPLING_options",
+ "description": "The options given for keyword PATH_SAMPLING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275704,8 +274482,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_ESPWEIGHT_parameters",
- "description": "The parameters for keyword ESPWEIGHT.",
+ "name": "x_cpmd_input_CPMD_PATH_SAMPLING_parameters",
+ "description": "The parameters for keyword PATH_SAMPLING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275716,17 +274494,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 239,
+ "m_parent_index": 104,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_EXCLUSION",
- "description": "Specify charge interactions that should be excluded from the QM/MM hamiltonian. With the additional flag GROMOS, the exclusions from the Gromos topology are used. With the\nadditional flag LIST, an explicit list is read from following lines. The format of\nthat list has the number of exclusions in the first line and then the exclusions\nlisted in pairs of numbers of the QM atom and the MM atom in Gromos ordering; the\noptional flag NORESP in this case requests usage of MM point charges for the QM atoms\ninstead of the D-RESP charges (default).",
+ "name": "x_cpmd_section_input_CPMD_PCG",
+ "description": "Use the method of {\\bf preconditioned conjugate gradients} for {\\bf optimization} of the {\\bf wavefunction}. The fixed step length is controlled by the keywords\n\\refkeyword{TIMESTEP ELECTRONS} and \\refkeyword{EMASS}. If the additional option {\\bf\nMINIMIZE} is chosen, then additionally line searches are performed to improve the\npreconditioning. The preconditioning is controlled by the keyword\n\\refkeyword{HAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_EXCLUSION_options",
- "description": "The options given for keyword EXCLUSION.",
+ "name": "x_cpmd_input_CPMD_PCG_options",
+ "description": "The options given for keyword PCG.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275737,8 +274515,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_EXCLUSION_parameters",
- "description": "The parameters for keyword EXCLUSION.",
+ "name": "x_cpmd_input_CPMD_PCG_parameters",
+ "description": "The parameters for keyword PCG.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275749,17 +274527,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 240,
+ "m_parent_index": 105,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_FLEXIBLE_WATER",
- "description": "Convert some solven water molecules into solute molecules and thus using a flexible potential. With the BONDTYPE flag, the three bond potentials (OH1, OH2, and H1H2) can\nbe given as index in the BONDTYPE section of the Gromos topology file. Note that the\n{\\bf non-bonded} parameters are taken from the SOLVENATOM section of the\n\\refkeyword{TOPOLOGY} file. {\\bf Default} is to use the values: 35, 35, 41. With the\nadditional flag ALL this applies to all solvent water molecules, otherwise on the next\nline the number of flexible water molecules has to be given with the Gromos index\nnumbers of their respective Oxygen atoms on the following line(s). On successful\nconversion a new, adapted topology file, MM\\_TOPOLOGY, is written that has to be used\nwith the \\refkeyword{TOPOLOGY} keyword for subsequent restarts. Also the\n\\refkeyword{INPUT} file has to be adapted: in the SYSTEM section the number of solvent\nmolecules has to be reduced by the number of converted molecules, and in the\nSUBMOLECULES section the new solute atoms have to be added accordingly.\\\\ Example:",
+ "name": "x_cpmd_section_input_CPMD_PRFO_NSVIB",
+ "description": "Perform a {\\bf vibrational analysis} every NSVIB P-RFO steps {\\bf on the fly}. This option only works with the P-RFO and microiterative transition state search\nalgorithms. In case of microiterative TS search, only the reaction core is analyzed.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_FLEXIBLE_WATER_options",
- "description": "The options given for keyword FLEXIBLE_WATER.",
+ "name": "x_cpmd_input_CPMD_PRFO_NSVIB_options",
+ "description": "The options given for keyword PRFO_NSVIB.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275770,8 +274548,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_FLEXIBLE_WATER_parameters",
- "description": "The parameters for keyword FLEXIBLE_WATER.",
+ "name": "x_cpmd_input_CPMD_PRFO_NSVIB_parameters",
+ "description": "The parameters for keyword PRFO_NSVIB.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275782,17 +274560,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 241,
+ "m_parent_index": 106,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_GROMOS",
- "description": "A Gromos functional form for the classical force field is used (this is the default). This keyword is mutually exclusive with the \\refkeyword{AMBER} keyword.",
+ "name": "x_cpmd_section_input_CPMD_PRFO",
+ "description": "Use the partitioned rational function optimizer (P-RFO) with a quasi-Newton method for {\\bf optimization} of the {\\bf ionic positions}. For more informations,\nsee~\\cite{LSCAL}. The approximated Hessian is updated using the Powell\nmethod~\\cite{Powell71}. This method is used to find {\\bf transition states} by {\\bf\nfollowing eigenmodes} of the approximated Hessian~\\cite{Banerjee85,LSCAL}. Only one\nsuboption is allowed per line and the respective parameter is read from the next line.\nThe suboption {\\bf PRJHES} does not take any parameter. If it is present, the\ntranslational and rotational modes are removed from the Hessian. This is only\nmeaningful for conventional (not microiterative) transition state search. The\nparameters mean: \\hfill\\smallskip {\\sl MODE}: \\hfill\\begin{minipage}[t]{9.6cm} Number\nof the initial Hessian {\\bf eigenmode} to be followed. Default is 1 (lowest\neigenvalue). \\end{minipage} {\\sl MDLOCK:} \\hfill\\begin{minipage}[t]{9.6cm} {\\sl\nMDLOCK=1} switches from a mode following algorithm to a {\\bf fixed eigenvector} to be\nmaximized. The default value of 0 ({\\bf mode following}) is recommended.\n\\end{minipage} {\\sl TRUSTP:} \\hfill\\begin{minipage}[t]{9.6cm} Maximum and initial {\\bf\ntrust radius}. Default is 0.2 atomic units. \\end{minipage} {\\sl OMIN:}\n\\hfill\\begin{minipage}[t]{9.6cm} This parameter is the minimum {\\bf overlap} between\nthe maximized mode of the previous step and the most overlapping eigenvector of the\ncurrent Hessian. The trust radius is reduced until this requirement is fulfilled. The\ndefault is 0.5. \\end{minipage} {\\sl DISPLACEMENT:} \\hfill\\begin{minipage}[t]{9.6cm}\nFinite-difference {\\bf displacement} for initial partial Hessian. The default is 0.02.\n\\end{minipage} {\\sl HESSTYPE:} \\hfill\\begin{minipage}[t]{9.6cm} {\\bf Type} of initial\npartial Hessian. 0: Finite-difference. 1: Taken from the full Hessian assuming a\nblock-diagonal form. See keyword \\refkeyword{HESSIAN}. The default is 0.\n\\end{minipage} It can be useful to combine these keywords with the keywords\n\\refkeyword{CONVERGENCE} ENERGY, \\refkeyword{RESTART} LSSTAT, \\refkeyword{RESTART}\nPHESS, \\refkeyword{PRFO} NSVIB, \\refkeyword{PRINT} LSCAL ON and others.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_GROMOS_options",
- "description": "The options given for keyword GROMOS.",
+ "name": "x_cpmd_input_CPMD_PRFO_options",
+ "description": "The options given for keyword PRFO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275803,8 +274581,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_GROMOS_parameters",
- "description": "The parameters for keyword GROMOS.",
+ "name": "x_cpmd_input_CPMD_PRFO_parameters",
+ "description": "The parameters for keyword PRFO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275815,17 +274593,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 242,
+ "m_parent_index": 107,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_HIRSHFELD",
- "description": "With this option, restraints to Hirshfeld charges~\\cite{Hirshfeld77} can be turned on or off {\\bf Default} value is ON.",
+ "name": "x_cpmd_section_input_CPMD_PRINT",
+ "description": "A {\\bf detailed output} is printed every {\\sl IPRINT} iterations. Either only different contribution to the energy or in addition the atomic coordinates and the\nforces are printed. {\\sl IPRINT} is read from the next line if the keywords {\\bf ON}\nor {\\bf OFF} are not specified. {\\bf Default} is {\\bf only energies} after the first\nstep and at the end of the run. OFF switches the output off.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_HIRSHFELD_options",
- "description": "The options given for keyword HIRSHFELD.",
+ "name": "x_cpmd_input_CPMD_PRINT_options",
+ "description": "The options given for keyword PRINT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275836,8 +274614,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_HIRSHFELD_parameters",
- "description": "The parameters for keyword HIRSHFELD.",
+ "name": "x_cpmd_input_CPMD_PRINT_parameters",
+ "description": "The parameters for keyword PRINT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275848,17 +274626,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 243,
+ "m_parent_index": 108,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_INPUT",
- "description": "On the next line the name of a Gromos input file has to be given. A short summary of the input file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.\nNote, that it has to be a correct input file, even though many options do not apply\nfor QM/MM runs.",
+ "name": "x_cpmd_section_input_CPMD_PRNGSEED",
+ "description": "The seed for the random number generator is read as an integer number from the next line.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_INPUT_options",
- "description": "The options given for keyword INPUT.",
+ "name": "x_cpmd_input_CPMD_PRNGSEED_options",
+ "description": "The options given for keyword PRNGSEED.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275869,8 +274647,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_INPUT_parameters",
- "description": "The parameters for keyword INPUT.",
+ "name": "x_cpmd_input_CPMD_PRNGSEED_parameters",
+ "description": "The parameters for keyword PRNGSEED.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275881,17 +274659,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 244,
+ "m_parent_index": 109,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_MAXNN",
- "description": "Then maximum number of NN atoms, i.e. the number of atoms coupled to the QM system via \\refkeyword{ELECTROSTATIC COUPLING} is read from the next line. (Note: This keyword\nwas renamed from MAXNAT in older versions of the QM/MM interface code to avoid\nconfusion with the MAXNAT keyword in the \\refkeyword{ARRAYSIZES ... END ARRAYSIZES}\nblock.) {\\bf Default} value is 5000.",
+ "name": "x_cpmd_section_input_CPMD_PROJECT",
+ "description": "This keyword is controlling the calculation of the constraint force in optimization runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_MAXNN_options",
- "description": "The options given for keyword MAXNN.",
+ "name": "x_cpmd_input_CPMD_PROJECT_options",
+ "description": "The options given for keyword PROJECT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275902,8 +274680,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_MAXNN_parameters",
- "description": "The parameters for keyword MAXNN.",
+ "name": "x_cpmd_input_CPMD_PROJECT_parameters",
+ "description": "The parameters for keyword PROJECT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275914,17 +274692,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 245,
+ "m_parent_index": 110,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_NOSPLIT",
- "description": "If the program is run on more than one node, the MM forces calculation is performed on all nodes. Since the MM part is not parallelized, this is mostly useful for systems\nwith a small MM-part and for runs using only very few nodes. Usually the QM part of\nthe calculation needs the bulk of the cpu-time in the QM/MM. This setting is the\ndefault. See also under \\refkeyword{SPLIT}.",
+ "name": "x_cpmd_section_input_CPMD_PROPAGATION_SPECTRA",
+ "description": "Calculates the electronic absorption spectra using the TDDFT propagation of the Kohn- Sham orbitals. Use the section \\&PTDDFT to define the parameters. Use this principal\nkeyword always with CAYLEY (in \\&CPMD). The program produces a file \"dipole.dat\" with\nthe time series of the variation of the dipole in x, y, and z directions. After\nFourier transform of this file one gets the desired absorption spectra. Typical\n(minimal) input file (for the sections \\&CPMD and \\&PTDDFT) \\&CPMD PROPAGATION\nSPECTRA RESTART WAVEFUNCTION COORDINATES LATEST CAYLEY \\&END \\&PTDDFT ACCURACY\n1.0D-8 N\\_CYCLES 100000 PROP\\_TSTEP 0.01 EXT\\_PULSE 1.D-5 PERT\\_DIRECTION 1\nRESTART 2 \\&END The time step is specified by setting \\refkeyword{PROP-TSTEP}. The\ntotal number of iteration is controlled by \\refkeyword{N-CYCLES}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_NOSPLIT_options",
- "description": "The options given for keyword NOSPLIT.",
+ "name": "x_cpmd_input_CPMD_PROPAGATION_SPECTRA_options",
+ "description": "The options given for keyword PROPAGATION_SPECTRA.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275935,8 +274713,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_NOSPLIT_parameters",
- "description": "The parameters for keyword NOSPLIT.",
+ "name": "x_cpmd_input_CPMD_PROPAGATION_SPECTRA_parameters",
+ "description": "The parameters for keyword PROPAGATION_SPECTRA.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275947,17 +274725,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 246,
+ "m_parent_index": 111,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_RESTART_TRAJECTORY",
- "description": "Restart the MD with coordinates and velocities from a previous run. With the additional flag FRAME followed by the frame number the trajectory frame can be\nselected. With the flag FILE followed by the name of the trajectory file, the filename\ncan be set (Default is TRAJECTORY). Finally the flag REVERSE will reverse the sign of\nthe velocities, so the system will move backwards from the selected point in the\ntrajecory.",
+ "name": "x_cpmd_section_input_CPMD_PROPERTIES",
+ "description": "Calculate some properties. This keyword requires further input in the section \\&PROP \\dots \\&END.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_RESTART_TRAJECTORY_options",
- "description": "The options given for keyword RESTART_TRAJECTORY.",
+ "name": "x_cpmd_input_CPMD_PROPERTIES_options",
+ "description": "The options given for keyword PROPERTIES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275968,8 +274746,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_RESTART_TRAJECTORY_parameters",
- "description": "The parameters for keyword RESTART_TRAJECTORY.",
+ "name": "x_cpmd_input_CPMD_PROPERTIES_parameters",
+ "description": "The parameters for keyword PROPERTIES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -275980,17 +274758,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 247,
+ "m_parent_index": 112,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_SAMPLE_INTERACTING",
- "description": "The sampling rate for writing a trajectory of the interacting subsystem is read from the next line. With the additional keyword OFF or a sampling rate of 0, those\ntrajectories are not written. The coordinates of the atoms atoms contained in the file\nINTERACTING.pdb are written, in the same order, on the file TRAJECTORY\\_INTERACTING\nevery. If the \\refkeyword{MOVIE} output is turned on, a file MOVIE\\_INTERACTING is\nwritten as well. With the additional keyword DCD the file TRAJ\\_INT.dcd is also\nwritten to. if the sampling rate is negative, then \\textbf{only} the TRAJ\\_INT.dcd is\nwritten. {\\bf Default} value is 5 for MD calculations and OFF for others.",
+ "name": "x_cpmd_section_input_CPMD_QMMM",
+ "description": "Activate the hybrid QM/MM code. This keyword requires further input in the section \\&QMMM \\dots \\&END. The QM driver is the standard CPMD. An interface program ({\\bf\nMM\\_Interface}) and a classic force field\n(Gromos\\cite{gromos96}/Amber\\cite{amber7}-like) are needed to run the code in hybdrid\nmode\\cite{qmmm02,qmmm03,qmmm04,qmmm05,qmmm06}. This code requires a {\\it special\nlicence} and is {\\bf not} included in the standard CPMD code. % FIXME: AK 2005/07/10 %\nwe should put a contact address or web page here. (see section~\\ref{sec:qmmm} for more\ninformation on the available options and the input format).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_SAMPLE_INTERACTING_options",
- "description": "The options given for keyword SAMPLE_INTERACTING.",
+ "name": "x_cpmd_input_CPMD_QMMM_options",
+ "description": "The options given for keyword QMMM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276001,8 +274779,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_SAMPLE_INTERACTING_parameters",
- "description": "The parameters for keyword SAMPLE_INTERACTING.",
+ "name": "x_cpmd_input_CPMD_QMMM_parameters",
+ "description": "The parameters for keyword QMMM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276013,17 +274791,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 248,
+ "m_parent_index": 113,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_SPLIT",
- "description": "If the program is run on more than one node, the MM forces calculation is performed on a separate node. This is mostly useful for systems with a large MM-part and runs with\nmany nodes where the accumulated time used for the classical part has a larger impact\non the performace than losing one node for the (in total) much more time consuming QM-\npart. {\\bf Default} is \\refkeyword{NOSPLIT}.",
+ "name": "x_cpmd_section_input_CPMD_QUENCH",
+ "description": "The {\\bf velocities} of the {\\bf ions}, {\\bf wavefunctions} or the {\\bf cell} are set to zero at the beginning of a run. With the option {\\bf BO} the wavefunctions are\nconverged at the beginning of the MD run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_SPLIT_options",
- "description": "The options given for keyword SPLIT.",
+ "name": "x_cpmd_input_CPMD_QUENCH_options",
+ "description": "The options given for keyword QUENCH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276034,8 +274812,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_SPLIT_parameters",
- "description": "The parameters for keyword SPLIT.",
+ "name": "x_cpmd_input_CPMD_QUENCH_parameters",
+ "description": "The parameters for keyword QUENCH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276046,17 +274824,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 249,
+ "m_parent_index": 114,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_TIMINGS",
- "description": "Display timing information about the various parts of the QM/MM interface code in the output file. Also a file \\texttt{TIMINGS} with even more details is written. This\noption is off by {\\bf default}.",
+ "name": "x_cpmd_section_input_CPMD_RANDOMIZE",
+ "description": "The {\\bf ionic positions} or the {\\bf wavefunction} or the {\\bf cell parameters} are {\\bf randomly displaced} at the beginning of a run. The maximal amplitude of the\ndisplacement is read from the next line.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_TIMINGS_options",
- "description": "The options given for keyword TIMINGS.",
+ "name": "x_cpmd_input_CPMD_RANDOMIZE_options",
+ "description": "The options given for keyword RANDOMIZE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276067,8 +274845,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_TIMINGS_parameters",
- "description": "The parameters for keyword TIMINGS.",
+ "name": "x_cpmd_input_CPMD_RANDOMIZE_parameters",
+ "description": "The parameters for keyword RANDOMIZE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276079,17 +274857,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 250,
+ "m_parent_index": 115,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_TOPOLOGY",
- "description": "On the next line the name of a Gromos topology file has to be given. Regardless of the force field, this topology file has to be in Gromos format\\cite{gromos96}. Topologies\ncreated with Amber % or Gromacs (Gromos/OPLS-forcefield) can be converted using the\nrespective conversion tools shipped with the interface code. A short summary of the\ntopology file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.",
+ "name": "x_cpmd_section_input_CPMD_RATTLE",
+ "description": "This option can be used to set the maximum number of iterations and the tolerance for the {\\bf iterative orthogonalization}. These two numbers are read from the next line.\n{\\bf Defaults} are 30 and $10^{-6}$.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_TOPOLOGY_options",
- "description": "The options given for keyword TOPOLOGY.",
+ "name": "x_cpmd_input_CPMD_RATTLE_options",
+ "description": "The options given for keyword RATTLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276100,8 +274878,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_TOPOLOGY_parameters",
- "description": "The parameters for keyword TOPOLOGY.",
+ "name": "x_cpmd_input_CPMD_RATTLE_parameters",
+ "description": "The parameters for keyword RATTLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276112,17 +274890,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 251,
+ "m_parent_index": 116,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_UPDATE_LIST",
- "description": "On the next line the number of MD steps between updates of the various lists of atoms for \\refkeyword{ELECTROSTATIC COUPLING} is given. At every list update a file\nINTERACTING\\_NEW.pdb is created (and overwritten). {\\bf Default} value is 100.",
+ "name": "x_cpmd_section_input_CPMD_REAL_SPACE_WFN_KEEP",
+ "description": "The real space wavefunctions are kept in memory for later reuse. This minimizes the number of Fourier transforms and can result in a significant speedup at the expense of\na larger memory use. With the option {\\bf SIZE} the maximum available memory for the\nstorage of wavefunctions is read from the next line (in MBytes). The program stores as\nmany wavefunctions as possible within the given memory allocation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_UPDATE_LIST_options",
- "description": "The options given for keyword UPDATE_LIST.",
+ "name": "x_cpmd_input_CPMD_REAL_SPACE_WFN_KEEP_options",
+ "description": "The options given for keyword REAL_SPACE_WFN_KEEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276133,8 +274911,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_UPDATE_LIST_parameters",
- "description": "The parameters for keyword UPDATE_LIST.",
+ "name": "x_cpmd_input_CPMD_REAL_SPACE_WFN_KEEP_parameters",
+ "description": "The parameters for keyword REAL_SPACE_WFN_KEEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276145,17 +274923,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 252,
+ "m_parent_index": 117,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_VERBOSE",
- "description": "The progress of the QM/MM simulation is reported more verbosely in the output. This option is off by {\\bf default}.",
+ "name": "x_cpmd_section_input_CPMD_RESCALE_OLD_VELOCITIES",
+ "description": "Rescale {\\bf ionic} velocities after \\refkeyword{RESTART} to the temperature specified by either \\refkeyword{TEMPERATURE}, \\refkeyword{TEMPCONTROL} {\\bf IONS}, or\n\\refkeyword{NOSE} {\\bf IONS}. Useful if the type of ionic thermostatting is changed,\n(do not use RESTART NOSEP in this case). Note only for path integral runs: the\nscaling is only applied to the first (centroid) replica.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_VERBOSE_options",
- "description": "The options given for keyword VERBOSE.",
+ "name": "x_cpmd_input_CPMD_RESCALE_OLD_VELOCITIES_options",
+ "description": "The options given for keyword RESCALE_OLD_VELOCITIES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276166,8 +274944,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_VERBOSE_parameters",
- "description": "The parameters for keyword VERBOSE.",
+ "name": "x_cpmd_input_CPMD_RESCALE_OLD_VELOCITIES_parameters",
+ "description": "The parameters for keyword RESCALE_OLD_VELOCITIES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276178,17 +274956,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 253,
+ "m_parent_index": 118,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM_WRITE_LOCALTEMP",
- "description": "The Temperatures of the QM subsystem, the MM solute (without the QM atoms) and the solvent (if present) are calculated separately and writen to the standard output and a\nfile \\texttt{QM\\_TEMP}. The file has 5 columns containing the QM temperature, the MM\ntemperature, the solvent temperature (or 0.0 if the solvent is part of the solute),\nand the total temperature in that order. With the optional parameters STEP followed by\nan integer, this is done only every \\texttt{nfi\\_lt} timesteps.",
+ "name": "x_cpmd_section_input_CPMD_RESTART",
+ "description": "This keyword controls what data is read (at the beginning) from the file RESTART.x. {\\bf Warning:} You can only read data that has been previously written into the\nRESTART-file. A list of different {\\it OPTIONS}\\ can be specified. List of valid\noptions:",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_WRITE_LOCALTEMP_options",
- "description": "The options given for keyword WRITE_LOCALTEMP.",
+ "name": "x_cpmd_input_CPMD_RESTART_options",
+ "description": "The options given for keyword RESTART.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276199,8 +274977,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_WRITE_LOCALTEMP_parameters",
- "description": "The parameters for keyword WRITE_LOCALTEMP.",
+ "name": "x_cpmd_input_CPMD_RESTART_parameters",
+ "description": "The parameters for keyword RESTART.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276211,216 +274989,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 254,
+ "m_parent_index": 119,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_QMMM",
- "description": "Input for Gromos QM/MM interface (see section \\ref{sec:qmmm}).",
+ "name": "x_cpmd_section_input_CPMD_RESTFILE",
+ "description": "The number of distinct \\refkeyword{RESTART} files generated during CPMD runs is read from the next line. The restart files are written in turn. {\\bf Default is 1}. If you\nspecify e.g.~3, then the files RESTART.1, RESTART.2, RESTART.3 are used in rotation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_default_keyword",
- "description": "The parameters that are present in the section QMMM even without a keyword.",
+ "name": "x_cpmd_input_CPMD_RESTFILE_options",
+ "description": "The options given for keyword RESTFILE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_AMBER",
- "sub_section": "/packages/30/section_definitions/232",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_BOX_TOLERANCE",
- "sub_section": "/packages/30/section_definitions/233",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_BOX_WALLS",
- "sub_section": "/packages/30/section_definitions/234",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_CAPPING",
- "sub_section": "/packages/30/section_definitions/235",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_COORDINATES",
- "sub_section": "/packages/30/section_definitions/236",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING",
- "sub_section": "/packages/30/section_definitions/237",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_ESPWEIGHT",
- "sub_section": "/packages/30/section_definitions/238",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_EXCLUSION",
- "sub_section": "/packages/30/section_definitions/239",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_FLEXIBLE_WATER",
- "sub_section": "/packages/30/section_definitions/240",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_GROMOS",
- "sub_section": "/packages/30/section_definitions/241",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_HIRSHFELD",
- "sub_section": "/packages/30/section_definitions/242",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_INPUT",
- "sub_section": "/packages/30/section_definitions/243",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_MAXNN",
- "sub_section": "/packages/30/section_definitions/244",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_NOSPLIT",
- "sub_section": "/packages/30/section_definitions/245",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_RESTART_TRAJECTORY",
- "sub_section": "/packages/30/section_definitions/246",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_SAMPLE_INTERACTING",
- "sub_section": "/packages/30/section_definitions/247",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_SPLIT",
- "sub_section": "/packages/30/section_definitions/248",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_TIMINGS",
- "sub_section": "/packages/30/section_definitions/249",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_TOPOLOGY",
- "sub_section": "/packages/30/section_definitions/250",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_UPDATE_LIST",
- "sub_section": "/packages/30/section_definitions/251",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 20,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_VERBOSE",
- "sub_section": "/packages/30/section_definitions/252",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 21,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_WRITE_LOCALTEMP",
- "sub_section": "/packages/30/section_definitions/253",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_CPMD_RESTFILE_parameters",
+ "description": "The parameters for keyword RESTFILE.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 255,
+ "m_parent_index": 120,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_DISCARD",
- "description": "Request to discard trivial modes in vibrational analysis from linear response (both \\refkeyword{PHONON} and \\refkeyword{LANCZOS}). {\\bf OFF} = argument for performing no\nprojection. {\\bf PARTIAL} = argument for projecting out only translations (this is the\ndefault). {\\bf TOTAL} = argument for projecting both rotations and translations. {\\bf\nLINEAR} = argument for projecting rotations around the $C - \\infty$ axis in a linear\nmolecule (not implemented yet).",
+ "name": "x_cpmd_section_input_CPMD_REVERSE_VELOCITIES",
+ "description": "Reverse the ionic and electronic (if applicable) velocities after the initial setup of an MD run. This way one can, e.g., go ``backwards'' from a given \\refkeyword{RESTART}\nto improve sampling of a given MD ``path''.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_DISCARD_options",
- "description": "The options given for keyword DISCARD.",
+ "name": "x_cpmd_input_CPMD_REVERSE_VELOCITIES_options",
+ "description": "The options given for keyword REVERSE_VELOCITIES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276431,8 +275043,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_DISCARD_parameters",
- "description": "The parameters for keyword DISCARD.",
+ "name": "x_cpmd_input_CPMD_REVERSE_VELOCITIES_parameters",
+ "description": "The parameters for keyword REVERSE_VELOCITIES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276443,17 +275055,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 256,
+ "m_parent_index": 121,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_EIGENSYSTEM",
- "description": "Not documented.",
+ "name": "x_cpmd_section_input_CPMD_RHOOUT",
+ "description": "{\\bf Store} the {\\bf density} at the end of the run on file {\\em DENSITY}. If the keyword BANDS is defined then on the following lines the number of bands (or orbitals)\nto be plotted and their index (starting from 1) have to be given. If the position\nspecification is a negative number, then the wavefunction instead of the density is\nwritten. Each band is stored on its own file {\\em DENSITY.num}. For spin polarized\ncalculations besides the total density also the spin density is stored on the file\n{\\em SPINDEN}. The following example will request output of the orbitals or bands\nnumber 5, 7, and 8 as wavefunctions:",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_EIGENSYSTEM_options",
- "description": "The options given for keyword EIGENSYSTEM.",
+ "name": "x_cpmd_input_CPMD_RHOOUT_options",
+ "description": "The options given for keyword RHOOUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276464,8 +275076,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_EIGENSYSTEM_parameters",
- "description": "The parameters for keyword EIGENSYSTEM.",
+ "name": "x_cpmd_input_CPMD_RHOOUT_parameters",
+ "description": "The parameters for keyword RHOOUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276476,17 +275088,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 257,
+ "m_parent_index": 122,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_EPR",
- "description": "Calculate the EPR $g$ tensor for the system. This routine accepts most, if not all, of the options available in the NMR routine (RESTART, NOSMOOTH, NOVIRTUAL, PSI0, RHO0,\nOVERLAP and FULL). Most important new options are: {\\bf FULL SMART}: does a\ncalculation with improved accuracy. A threshold value (between 0 and 1) must be\npresent on the next line. The higher the threshold value, the lower the computational\ncost, but this will also reduce the accuracy (a bit). Typically, a value of 0.05\nshould be fine. {\\bf OWNOPT}: for the calculation of the $g$ tensor, an effective\npotential is needed. By default, the EPR routine uses the local potential ($V_{LOC} =\nV_{PP,LOC} + V_{HARTREE} + V_{XC}$). This works well with Goedecker pseudopotentials,\nbut rather poor with Troullier-Martins pseudopotentials. When using this option, the\nfollowing potential is used instead: $$ V_{EFF} = -\\frac{Z}{r}\\mathrm{erf}(r/r_c) +\nV_{HARTREE} + V_{XC} $$ and $r_c$ (greater than 0) is read on the next line. {\\bf\nHYP}: calculates the hyperfine tensors. See epr\\_hyp.F for details. Contact\nReinout.Declerck@UGent.be should you require further information.",
+ "name": "x_cpmd_section_input_CPMD_ROKS",
+ "description": "Calculates the first excited state using Restricted Open-shell Kohn-Sham theory~\\cite{Frank98}. By default, the singlet state is calculated using the\ndelocalized variant of the modified Goedecker-Umrigar scheme, which is supposed to\nwork in most cases. That is, for doing a ROKS simulation, it is usually sufficient to\njust include this keyword in the CPMD section (instead of using the\n\\refspekeyword{LSE}{LOW SPIN EXCITATION} input). See \\ref{hints:roks} for further\ninformation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_EPR_options",
- "description": "The options given for keyword EPR.",
+ "name": "x_cpmd_input_CPMD_ROKS_options",
+ "description": "The options given for keyword ROKS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276497,8 +275109,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_EPR_parameters",
- "description": "The parameters for keyword EPR.",
+ "name": "x_cpmd_input_CPMD_ROKS_parameters",
+ "description": "The parameters for keyword ROKS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276509,17 +275121,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 258,
+ "m_parent_index": 123,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_FUKUI",
- "description": "Calculates the response to a change of occupation number of chosen orbitals. The indices of these orbitals are read from the following nf lines ({\\bf default nf=1}).\nThe orbitals themselves are not read from any \\refkeyword{RESTART} file but from\nWAVEFUNCTION.* files generated with \\refkeyword{RHOOUT} in the \\&CPMD section; to\nrecall this the orbital numbers have to be negative, just like for the\n\\refkeyword{RHOOUT} keyword. A weight can be associated with each orbital if given\njust after the orbital number, on the same line. It corresponds to saying how many\nelectrons are put in or taken from the orbital. For example;",
+ "name": "x_cpmd_section_input_CPMD_SCALED_MASSES",
+ "description": "Switches the usage of g-vector dependent masses on/off. The number of shells included in the analytic integration is controlled with the keyword {\\bf HAMILTONIAN CUTOFF}.\nBy {\\bf default} this option is switched {\\bf off}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_FUKUI_options",
- "description": "The options given for keyword FUKUI.",
+ "name": "x_cpmd_input_CPMD_SCALED_MASSES_options",
+ "description": "The options given for keyword SCALED_MASSES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276530,8 +275142,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_FUKUI_parameters",
- "description": "The parameters for keyword FUKUI.",
+ "name": "x_cpmd_input_CPMD_SCALED_MASSES_parameters",
+ "description": "The parameters for keyword SCALED_MASSES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276542,17 +275154,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 259,
+ "m_parent_index": 124,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_HARDNESS",
- "description": "Not documented.",
+ "name": "x_cpmd_section_input_CPMD_SHIFT_POTENTIAL",
+ "description": "After this keyword, useful in hamiltonian diagonalization, the shift value $V_{\\rm shift}$ must be provided in the next line. This option is used in the Davidson\ndiagonalization subroutine and shifts rigidly the total electronic potential as\n$V_{\\rm pot}({\\bf r}) \\to V_{\\rm pot}({\\bf r})+V_{\\rm shift}$ then it is subtracted\nagain at the end of the main loop, restoring back the original $V_{\\rm pot}({\\bf r})$\nthat remains basically unaffected once that the calculation is completed.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_HARDNESS_options",
- "description": "The options given for keyword HARDNESS.",
+ "name": "x_cpmd_input_CPMD_SHIFT_POTENTIAL_options",
+ "description": "The options given for keyword SHIFT_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276563,8 +275175,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_HARDNESS_parameters",
- "description": "The parameters for keyword HARDNESS.",
+ "name": "x_cpmd_input_CPMD_SHIFT_POTENTIAL_parameters",
+ "description": "The parameters for keyword SHIFT_POTENTIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276575,17 +275187,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 260,
+ "m_parent_index": 125,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_INTERACTION",
- "description": "Not documented.",
+ "name": "x_cpmd_section_input_CPMD_SPLINE",
+ "description": "This option controls the generation of the pseudopotential functions in g-space. All pseudopotential functions are first initialized on a evenly spaced grid in g-space and\nthen calculated at the needed positions with a spline interpolation. The number of\nspline points is read from the next line when {\\bf POINTS} is specified. ( The {\\bf\ndefault} number is {\\bf 5000}.) For calculations with the small cutoffs typically used\ntogether with Vanderbilt PP a much smaller value, like 1500 or 2000, is sufficient.\nIn addition it is possible to keep the Q-functions of the Vanderbilt pseudopotentials\non the spline grid during the whole calculation and do the interpolation whenever\nneeded. This option may be useful to save time during the initialization phase and\nmemory in the case of Vanderbilt pseudopotentials when the number of shells is not\nmuch smaller than the total number of plane waves, i.e. for all cell symmetries except\nsimple cubic and fcc.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_INTERACTION_options",
- "description": "The options given for keyword INTERACTION.",
+ "name": "x_cpmd_input_CPMD_SPLINE_options",
+ "description": "The options given for keyword SPLINE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276596,8 +275208,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_INTERACTION_parameters",
- "description": "The parameters for keyword INTERACTION.",
+ "name": "x_cpmd_input_CPMD_SPLINE_parameters",
+ "description": "The parameters for keyword SPLINE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276608,17 +275220,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 261,
+ "m_parent_index": 126,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_KEEPREALSPACE",
- "description": "Like the standard CPMD option, this keeps the C0 ground state wavefunctions in the direct space representation during the calculation. Can save a lot of time, but is\nincredibly memory intensive.",
+ "name": "x_cpmd_section_input_CPMD_SSIC",
+ "description": "Apply an {\\it ad hoc} Self Interaction Correction (SIC) to the ordinary DFT calculation expressed in terms of total energy as \\begin{equation*} E^{\\rm tot}-a\\cdot\nE_H[m]- b\\cdot E_{xc}[m, 0] \\end{equation*} where $m({\\bf x}) = \\rho_\\alpha({\\bf\nx})-\\rho_\\beta({\\bf x})$. The value of $a$ must be supplied in the next line, while in\nthe present implementation $b$ is not required, being the optimal values $a=0.2$ and\n$b=0.0$ according to Ref.~\\cite{SSIC}. These are assumed as default values although it\nis not always the case \\cite{dna_sic}. Note that if you select negative $\\{a, b \\}$\nparameters, the signs in the equation above will be reversed. The Hartree electronic\npotential is changed accordingly as $V_H[\\rho] \\to V_H[\\rho] \\pm a\\cdot V_{\\rm\nSIC}[m]$, being \\begin{equation*} V_{\\rm SIC}[m]=\\frac{\\delta E_H[m]}{\\delta m({\\bf\nx})} \\end{equation*} where the sign is $+$ for $\\alpha$ spin and $-$ for $\\beta$ spin\ncomponents, respectively. Be aware that this keyword should be used together with\n$LSD$ (set by default).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_KEEPREALSPACE_options",
- "description": "The options given for keyword KEEPREALSPACE.",
+ "name": "x_cpmd_input_CPMD_SSIC_options",
+ "description": "The options given for keyword SSIC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276629,8 +275241,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_KEEPREALSPACE_parameters",
- "description": "The parameters for keyword KEEPREALSPACE.",
+ "name": "x_cpmd_input_CPMD_SSIC_parameters",
+ "description": "The parameters for keyword SSIC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276641,17 +275253,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 262,
+ "m_parent_index": 127,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_KPERT",
- "description": "\\label{sec:kpert",
+ "name": "x_cpmd_section_input_CPMD_STEEPEST_DESCENT",
+ "description": "NOPRECONDITIONING works only for electrons and LINE only for ions. Use the method of {\\bf steepest descent} for the {\\bf optimization} of wavefunction and/or atomic\npositions and/or cell. If both options are specified in a geometry optimization run, a\nsimultaneous optimization is performed. Preconditioning of electron masses (scaled\nmasses) is used by default. The preconditioning is controlled by the keyword {\\bf\nHAMILTONIAN CUTOFF}. Optionally preconditioning can be disabled. For ions\noptimization, the steplength is controlled by the keywords {\\bf TIMESTEP} and {\\bf\nEMASS}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_KPERT_options",
- "description": "The options given for keyword KPERT.",
+ "name": "x_cpmd_input_CPMD_STEEPEST_DESCENT_options",
+ "description": "The options given for keyword STEEPEST_DESCENT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276662,8 +275274,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_KPERT_parameters",
- "description": "The parameters for keyword KPERT.",
+ "name": "x_cpmd_input_CPMD_STEEPEST_DESCENT_parameters",
+ "description": "The parameters for keyword STEEPEST_DESCENT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276674,17 +275286,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 263,
+ "m_parent_index": 128,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_LANCZOS",
- "description": "lanczos\\_dim iterations conv\\_threshold lanczos\\_dim= dimension of the vibrational d.o.f. iterations = no. of iterations desired for this run conv\\_threshold = threshold\nfor convergence on eigenvectors CONTINUE = argument for continuing Lanczos\ndiagonalization from a previous run (reads file LANCZOS\\_CONTINUE) DETAILS = argument\nfor verbosity. prints a lot of stuff",
+ "name": "x_cpmd_section_input_CPMD_STRUCTURE",
+ "description": "Print {\\bf structure information} at the end of the run. Bonds, angles and dihedral angles can be printed. Dihedral angles are defined between 0 and 180 degrees. This\nmight change in the future. If the option {\\bf SELECT} is used the output is\nrestricted to a set of atoms. The number of atoms and a list of the selected atoms has\nto be given on the next lines.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_LANCZOS_options",
- "description": "The options given for keyword LANCZOS.",
+ "name": "x_cpmd_input_CPMD_STRUCTURE_options",
+ "description": "The options given for keyword STRUCTURE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276695,8 +275307,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_LANCZOS_parameters",
- "description": "The parameters for keyword LANCZOS.",
+ "name": "x_cpmd_input_CPMD_STRUCTURE_parameters",
+ "description": "The parameters for keyword STRUCTURE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276707,17 +275319,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 264,
+ "m_parent_index": 129,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_NMR",
- "description": "Calculate the NMR chemical shielding tensors for the system. Most important option: FULL, does a calculation with improved accuracy for periodic systems but takes a lot\nof time. Isolated systems: Use OVERLAP and 0.1 (on next line) for the same effect.\n\\textit{Be careful for non-hydrogen nuclei.} The shielding is calculated without\ncontribution from the core electrons. Contact sebastia@mpip-mainz.mpg.de for further\ndetails.",
+ "name": "x_cpmd_section_input_CPMD_SUBTRACT",
+ "description": "If COMVEL is selected, the total momentum of the system is removed, if ROTVEL is selected the global angular momentum of the system is removed. Both options can be\nused separately and simultaneously. The subtraction is done each {\\bf ncomv} or {\\bf\nnrotv} steps, where the value is read in the next line. If this key is activated but\nno number provided, the {\\bf default} is $10000$ steps. {\\bf Note}: The use of these\nkeywords is strongly recommended for long runs (e.g. $t>10$ ps) and/or low density\nsystems (e.g. isolated molecules, gas phase \\& Co.). Otherwise the whole system will\nstart to translate and/or rotate toward a (random) direction with increasing speed and\nspinning. The ``relative'' translation within the system slows down correspondingly\nand thus the system effectively cools down. As a consequence dynamic properties, like\nself-diffusion coefficients will be wrong. This option should not be used for\nsystems, where some atoms are kept at fixed positions, e.g. slab configurations. Here\nthe center of mass may (or should) move. Due to the interactions with the fixed atoms,\na drift of the whole system should be much reduced, anyways. {\\bf Note}: since the\nsubtracted kinetic energy is put back into the system by simple rescaling of the ionic\nvelocities, these options is not fully compatible with \\refkeyword{NOSE} thermostats.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_NMR_options",
- "description": "The options given for keyword NMR.",
+ "name": "x_cpmd_input_CPMD_SUBTRACT_options",
+ "description": "The options given for keyword SUBTRACT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276728,8 +275340,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_NMR_parameters",
- "description": "The parameters for keyword NMR.",
+ "name": "x_cpmd_input_CPMD_SUBTRACT_parameters",
+ "description": "The parameters for keyword SUBTRACT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276740,17 +275352,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 265,
+ "m_parent_index": 130,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_NOOPT",
- "description": "Do not perform a ground state wfn optimization. Be sure the restarted wfn is at the BO-surface.",
+ "name": "x_cpmd_section_input_CPMD_SURFACE_HOPPING",
+ "description": "Nonadiabatic dynamics involving the ground state and a \\refkeyword{ROKS} excited state\\cite{surfhop}. Do NOT use this keyword together with \\refkeyword{T-SHTDDFT},\nwhich invokes the surface hopping MD scheme based on TDDFT~\\cite{TDDFT-SH} (see\n\\refkeyword{T-SHTDDFT}).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_NOOPT_options",
- "description": "The options given for keyword NOOPT.",
+ "name": "x_cpmd_input_CPMD_SURFACE_HOPPING_options",
+ "description": "The options given for keyword SURFACE_HOPPING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276761,8 +275373,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_NOOPT_parameters",
- "description": "The parameters for keyword NOOPT.",
+ "name": "x_cpmd_input_CPMD_SURFACE_HOPPING_parameters",
+ "description": "The parameters for keyword SURFACE_HOPPING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276773,17 +275385,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 266,
+ "m_parent_index": 131,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_OACP",
- "description": "Not documented.",
+ "name": "x_cpmd_section_input_CPMD_TDDFT",
+ "description": "Calculate the energy according to TDDFT. This keyword can be used together with \\refkeyword{OPTIMIZE GEOMETRY} or \\refkeyword{MOLECULAR DYNAMICS} BO. Use the \\&TDDFT\nsection to set parameters for the calculation. This keyword requires\n\\refkeyword{RESTART} LINRES.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_OACP_options",
- "description": "The options given for keyword OACP.",
+ "name": "x_cpmd_input_CPMD_TDDFT_options",
+ "description": "The options given for keyword TDDFT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276794,8 +275406,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_OACP_parameters",
- "description": "The parameters for keyword OACP.",
+ "name": "x_cpmd_input_CPMD_TDDFT_parameters",
+ "description": "The parameters for keyword TDDFT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276806,17 +275418,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 267,
+ "m_parent_index": 132,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_PHONON",
- "description": "Calculate the harmonic frequencies from perturbation theory.",
+ "name": "x_cpmd_section_input_CPMD_TEMPCONTROL",
+ "description": "The {\\bf temperature} of the {\\bf ions} in Kelvin or the {\\bf fictitious kinetic energy} of the {\\bf electrons} in atomic units or the {\\bf kinetic energy} of the {\\bf\ncell} in atomic units (?) is controlled by scaling. The {\\bf target} temperature and\nthe {\\bf tolerance} for the ions or the target kinetic energy and the tolerance for\nthe electrons or the cell are read from the next line. As a gentler alternative you\nmay want to try the \\refkeyword{BERENDSEN} scheme instead.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_PHONON_options",
- "description": "The options given for keyword PHONON.",
+ "name": "x_cpmd_input_CPMD_TEMPCONTROL_options",
+ "description": "The options given for keyword TEMPCONTROL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276827,8 +275439,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_PHONON_parameters",
- "description": "The parameters for keyword PHONON.",
+ "name": "x_cpmd_input_CPMD_TEMPCONTROL_parameters",
+ "description": "The parameters for keyword TEMPCONTROL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276839,17 +275451,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 268,
+ "m_parent_index": 133,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_POLAK",
- "description": "Uses the Polak-Ribiere formula for the conjugate gradient algorithm. Can be safer in the convergence.",
+ "name": "x_cpmd_section_input_CPMD_TEMPERATURE_ELECTRON",
+ "description": "The {\\bf electronic temperature} is read from the next line. {\\bf Default} is $1000$K.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_POLAK_options",
- "description": "The options given for keyword POLAK.",
+ "name": "x_cpmd_input_CPMD_TEMPERATURE_ELECTRON_options",
+ "description": "The options given for keyword TEMPERATURE_ELECTRON.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276860,8 +275472,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_POLAK_parameters",
- "description": "The parameters for keyword POLAK.",
+ "name": "x_cpmd_input_CPMD_TEMPERATURE_ELECTRON_parameters",
+ "description": "The parameters for keyword TEMPERATURE_ELECTRON.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276872,17 +275484,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 269,
+ "m_parent_index": 134,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_RAMAN",
- "description": "Calculate the polarizability (also in periodic systems) as well as Born-charges and dipole moment.",
+ "name": "x_cpmd_section_input_CPMD_TEMPERATURE",
+ "description": "The {\\bf initial temperature} in Kelvin of the {\\bf system} is read from the next line. With the additional keyword {\\bf RAMP} the temperature can be linearly ramped to\na target value and two more numbers are read, the ramping target temperature in Kelvin\nand the ramping speed in Kelvin per atomic time unit (to get the change per timestep\nyou have to multiply it with the value of \\refkeyword{TIMESTEP}). Note that this\nramping affects the target temperatures for \\refkeyword{TEMPCONTROL},\n\\refkeyword{BERENDSEN} and the global \\refkeyword{NOSE} thermostats.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_RAMAN_options",
- "description": "The options given for keyword RAMAN.",
+ "name": "x_cpmd_input_CPMD_TEMPERATURE_options",
+ "description": "The options given for keyword TEMPERATURE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276893,8 +275505,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_RAMAN_parameters",
- "description": "The parameters for keyword RAMAN.",
+ "name": "x_cpmd_input_CPMD_TEMPERATURE_parameters",
+ "description": "The parameters for keyword TEMPERATURE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276905,17 +275517,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 270,
+ "m_parent_index": 135,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP_TIGHTPREC",
- "description": "Uses a harder preconditioner. For experts: The Hamiltonian is approximated by the kinetic energy, the G-diagonal Coulomb potential and the KS-energies. The number\nobtained this way must not be close to zero. This is achieved by smoothing it with\nThis is achieved by smoothing it with $$x \\to f(x) = \\sqrt{x^2 + \\epsilon^2} \\; \\;\n[{\\rm default}] $$ or $$x \\to f(x) = (x^2 + \\epsilon ^2)/x \\; \\; [{\\rm this \\;\noption}] $$ The HARD option conserves the sign of the approximate Hamiltonian whereas\nthe default formula does never diverge.",
+ "name": "x_cpmd_section_input_CPMD_TIMESTEP_ELECTRONS",
+ "description": "The time step for electron dynamics in atomic units is read from the next line. This is can be used to tweak the convergence behavior of the wavefunction optimization in\nBorn-Oppenheimer dynamics, where the default time step may be too large. see, e.g.\n\\refkeyword{PCG}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_TIGHTPREC_options",
- "description": "The options given for keyword TIGHTPREC.",
+ "name": "x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_options",
+ "description": "The options given for keyword TIMESTEP_ELECTRONS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -276926,180 +275538,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_TIGHTPREC_parameters",
- "description": "The parameters for keyword TIGHTPREC.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 271,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_RESP",
- "description": "Response calculations",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_default_keyword",
- "description": "The parameters that are present in the section RESP even without a keyword.",
+ "name": "x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_parameters",
+ "description": "The parameters for keyword TIMESTEP_ELECTRONS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_DISCARD",
- "sub_section": "/packages/30/section_definitions/255",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_EIGENSYSTEM",
- "sub_section": "/packages/30/section_definitions/256",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_EPR",
- "sub_section": "/packages/30/section_definitions/257",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_FUKUI",
- "sub_section": "/packages/30/section_definitions/258",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_HARDNESS",
- "sub_section": "/packages/30/section_definitions/259",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_INTERACTION",
- "sub_section": "/packages/30/section_definitions/260",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_KEEPREALSPACE",
- "sub_section": "/packages/30/section_definitions/261",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_KPERT",
- "sub_section": "/packages/30/section_definitions/262",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_LANCZOS",
- "sub_section": "/packages/30/section_definitions/263",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_NMR",
- "sub_section": "/packages/30/section_definitions/264",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_NOOPT",
- "sub_section": "/packages/30/section_definitions/265",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_OACP",
- "sub_section": "/packages/30/section_definitions/266",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_PHONON",
- "sub_section": "/packages/30/section_definitions/267",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_POLAK",
- "sub_section": "/packages/30/section_definitions/268",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_RAMAN",
- "sub_section": "/packages/30/section_definitions/269",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 15,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP_TIGHTPREC",
- "sub_section": "/packages/30/section_definitions/270",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 272,
+ "m_parent_index": 136,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_ACCEPTOR",
- "description": "Set the \\refkeyword{CDFT} acceptor atoms. Parameter NACCR must be specified next to the keyword. NACCR $\\in [1,2,...,N]$ is the number of acceptor Atoms ($N$ being the\ntotal number of atoms). The indices of NACCR atoms separated by whitespaces are read\nfrom the next line. {\\bf HDASINGLE} \\defaultvalue{off} if set together with CDFT HDA,\nCPMD performs a constrained HDA calculation with only an ACCEPTOR group weight but\ndifferent constraint values $N_\\text{c}$. {\\bf WMULT} \\defaultvalue{off} if set\ntogether with CDFT HDA, CPMD performs a constrained HDA calculation with two different\nan ACCEPTOR group weights for the two states. {\\bf HDASINGLE} and {\\bf WMULT} are\nmutually exclusive.",
+ "name": "x_cpmd_section_input_CPMD_TIMESTEP_IONS",
+ "description": "The time step in atomic units is read from the next line.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ACCEPTOR_options",
- "description": "The options given for keyword ACCEPTOR.",
+ "name": "x_cpmd_input_CPMD_TIMESTEP_IONS_options",
+ "description": "The options given for keyword TIMESTEP_IONS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277110,8 +275571,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ACCEPTOR_parameters",
- "description": "The parameters for keyword ACCEPTOR.",
+ "name": "x_cpmd_input_CPMD_TIMESTEP_IONS_parameters",
+ "description": "The parameters for keyword TIMESTEP_IONS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277122,17 +275583,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 273,
+ "m_parent_index": 137,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_ANGSTROM",
- "description": "The atomic coordinates and the supercell parameters and several other parameters are read in {\\AA}ngs\\-troms.\n\n{\\bf Default} is {\\bf atomic units} which are always used internally. Not supported\nfor \\refkeyword{QMMM} calculations.",
+ "name": "x_cpmd_section_input_CPMD_TIMESTEP",
+ "description": "The time step in atomic units is read from the next line. {\\bf Default} is a time step of {\\bf 5 a.u.} ($1\\, a.u. = 0.0241888428$ fs).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ANGSTROM_options",
- "description": "The options given for keyword ANGSTROM.",
+ "name": "x_cpmd_input_CPMD_TIMESTEP_options",
+ "description": "The options given for keyword TIMESTEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277143,8 +275604,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ANGSTROM_parameters",
- "description": "The parameters for keyword ANGSTROM.",
+ "name": "x_cpmd_input_CPMD_TIMESTEP_parameters",
+ "description": "The parameters for keyword TIMESTEP.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277155,17 +275616,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 274,
+ "m_parent_index": 138,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CELL",
- "description": "The parameters specifying the super cell are read from the next line. Six numbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$, $\\cos\n\\beta$, $\\cos \\gamma$. For cubic phases, $a$ is the lattice parameter. CPMD will check\nthose values, unless you turn off the test via \\refkeyword{CHECK SYMMETRY}. With the\nkeyword {\\bf ABSOLUTE}, you give $a$, $b$ and $c$. With the keyword {\\bf DEGREE}, you\nprovide $\\alpha$, $\\beta$ and $\\gamma$ in degrees instead of their cosine. With the\nkeyword {\\bf VECTORS}, the lattice vectors $a1$, $a2$, $a3$ are read from the next\nline instead of the 6 numbers. In this case the {\\bf SYMMETRY} keyword is not used.",
+ "name": "x_cpmd_section_input_CPMD_TRACE",
+ "description": "Activate the tracing of the procedures. {\\sl ALL} specifies that all the mpi tasks are traced. {\\sl ALL} specifies that only the master is traced.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CELL_options",
- "description": "The options given for keyword CELL.",
+ "name": "x_cpmd_input_CPMD_TRACE_options",
+ "description": "The options given for keyword TRACE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277176,8 +275637,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CELL_parameters",
- "description": "The parameters for keyword CELL.",
+ "name": "x_cpmd_input_CPMD_TRACE_parameters",
+ "description": "The parameters for keyword TRACE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277188,17 +275649,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 275,
+ "m_parent_index": 139,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CHARGE",
- "description": "The total charge of the system is read from the next line. \\textbf{Default} is \\defaultvalue{0}.",
+ "name": "x_cpmd_section_input_CPMD_TRAJECTORY",
+ "description": "Store the atomic positions, velocities and optionally forces at every {\\em NTRAJ} time step on file {\\em TRAJECTORY}. This is the {\\bf default for MD runs}. With the\nadditional keyword XYZ the trajectory is also writthen in xyz-format on the file {\\em\nTRAJEC.xyz}, similarly with the additional keyword DCD a trajectory in dcd-format\n(binary and single precision, as used by CHARMM, X-PLOR and other programs) is written\non the file {\\rm TRAJEC.dcd}. If the keyword SAMPLE is given {\\em NTRAJ} is read from\nthe next line, otherwise the default value for {\\em NTRAJ} is $1$. A negative value of\n{\\em NTRAJ} will disable output of the {\\em TRAJECTORY} file, but e.g. {TRAJEC.xyz}\nwill still be written every {\\em -NTRAJ} steps. A value of 0 for {\\em NTRAJ} will\ndisable writing of the trajectory files alltogether. The TRAJECTORY file is written\nin binary format if the keyword BINARY is present. If FORCES is specified also the\nforces are written together with the positions and velocities into the file\nFTRAJECTORY. It is possible to store the data of a subset of atoms by specifying the\nsuboption RANGE, the smallest and largest index of atoms is read from the next line.\nIf both, SAMPLE and RANGE are given, the RANGE parameters have to come before the\nSAMPLE parameter.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CHARGE_options",
- "description": "The options given for keyword CHARGE.",
+ "name": "x_cpmd_input_CPMD_TRAJECTORY_options",
+ "description": "The options given for keyword TRAJECTORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277209,8 +275670,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CHARGE_parameters",
- "description": "The parameters for keyword CHARGE.",
+ "name": "x_cpmd_input_CPMD_TRAJECTORY_parameters",
+ "description": "The parameters for keyword TRAJECTORY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277221,17 +275682,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 276,
+ "m_parent_index": 140,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CHECK_SYMMETRY",
- "description": "The precision with which the conformance of the \\refkeyword{CELL} parameters are checked against the (supercell) \\refkeyword{SYMMETRY} is read from the next line. With\nolder versions of CPMD, redundant variables could be set to arbitrary values; now\n\\textbf{all} values have to conform. If you want the old behavior back, you can turn\nthe check off by adding the keyword {\\bf OFF} or by providing a negative precision.\n\\textbf{Default} value is: \\defaultvalue{1.0e-4}",
+ "name": "x_cpmd_section_input_CPMD_TROTTER_FACTORIZATION_OFF",
+ "description": "Do not use Trotter factorization to calculate free energy functional. Remark: Place this keywords only after FREE ENERGY FUNCTIO\\-NAL; before it has no effect. Note: this\nkeyword has {\\em nothing} to do with path integral MD as activated by the keyword PATH\nINTEGRAL and as specified in the section \\&PIMD ... \\&END.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CHECK_SYMMETRY_options",
- "description": "The options given for keyword CHECK_SYMMETRY.",
+ "name": "x_cpmd_input_CPMD_TROTTER_FACTORIZATION_OFF_options",
+ "description": "The options given for keyword TROTTER_FACTORIZATION_OFF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277242,8 +275703,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CHECK_SYMMETRY_parameters",
- "description": "The parameters for keyword CHECK_SYMMETRY.",
+ "name": "x_cpmd_input_CPMD_TROTTER_FACTORIZATION_OFF_parameters",
+ "description": "The parameters for keyword TROTTER_FACTORIZATION_OFF.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277254,17 +275715,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 277,
+ "m_parent_index": 141,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CLASSICAL_CELL",
- "description": "Not documented.",
+ "name": "x_cpmd_section_input_CPMD_TROTTER_FACTOR",
+ "description": "Solve $e^{-H/k_BT}$ directly using {\\bf Trotter approximation} $\\left( e^{-pH} \\simeq e^{-pK/2}e^{-pV}e^{-pK/2}\\right)$. The Trotter approximation is twice as fast. The\nTrotter factor is read from the next line (typically 0.001 is very accurate).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CLASSICAL_CELL_options",
- "description": "The options given for keyword CLASSICAL_CELL.",
+ "name": "x_cpmd_input_CPMD_TROTTER_FACTOR_options",
+ "description": "The options given for keyword TROTTER_FACTOR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277275,8 +275736,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CLASSICAL_CELL_parameters",
- "description": "The parameters for keyword CLASSICAL_CELL.",
+ "name": "x_cpmd_input_CPMD_TROTTER_FACTOR_parameters",
+ "description": "The parameters for keyword TROTTER_FACTOR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277287,17 +275748,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 278,
+ "m_parent_index": 142,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CLUSTER",
- "description": "Isolated system such as a molecule or a cluster. Same effect as \\refkeyword{SYMMETRY} 0, but allows a non-orthorhombic cell. Only rarely useful.",
+ "name": "x_cpmd_section_input_CPMD_VDW_CORRECTION",
+ "description": "An empirical van der Waals correction scheme is applied to pairs of atom types specified with this keyword. This activates reading the corresponding parameters from\nthe \\&VDW ... \\& END in which you have to specify all the VDW parameters between the\nopening and closing section keywords EMPIRICAL CORRECTION and END EMPIRICAL\nCORRECTION. Note that the two possible vdW options, EMPIRICAL CORRECTION and WANNIER\nCORRECTION are mutually exclusive. See \\refkeyword{VDW PARAMETERS} for more details.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CLUSTER_options",
- "description": "The options given for keyword CLUSTER.",
+ "name": "x_cpmd_input_CPMD_VDW_CORRECTION_options",
+ "description": "The options given for keyword VDW_CORRECTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277308,8 +275769,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CLUSTER_parameters",
- "description": "The parameters for keyword CLUSTER.",
+ "name": "x_cpmd_input_CPMD_VDW_CORRECTION_parameters",
+ "description": "The parameters for keyword VDW_CORRECTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277320,17 +275781,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 279,
+ "m_parent_index": 143,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CONSTANT_CUTOFF",
- "description": "Apply a cutoff function to the kinetic energy term~\\cite{bernasconi95} in order to simulate constant cutoff dynamics. The parameters $A$, $\\sigma$ and $E_o$ are read\nfrom the next line (all quantities have to be given in Rydbergs). $$ G^2 \\to G^2 + A\n\\left[ 1 + \\mbox{erf} \\left( {\\frac{1}{2} G^2 - \\frac{E_o}{\\sigma}} \\right) \\right]\n$$",
+ "name": "x_cpmd_section_input_CPMD_VDW_WANNIER",
+ "description": "A first-principle van der Waals correction scheme \\cite{psil1,psil2} is applied to selected groups of atoms on which maximally localized Wannier functions (WF) and\ncenters (WFC) have been previously computed. The file WANNIER-CENTER generated upon\nWFC calculation must be present. This activates the reading procedure of the\ncorresponding parameters from the \\&VDW ... \\&END section.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_options",
- "description": "The options given for keyword CONSTANT_CUTOFF.",
+ "name": "x_cpmd_input_CPMD_VDW_WANNIER_options",
+ "description": "The options given for keyword VDW_WANNIER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277341,8 +275802,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_parameters",
- "description": "The parameters for keyword CONSTANT_CUTOFF.",
+ "name": "x_cpmd_input_CPMD_VDW_WANNIER_parameters",
+ "description": "The parameters for keyword VDW_WANNIER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277353,17 +275814,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 280,
+ "m_parent_index": 144,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_COUPLINGS_LINRES",
- "description": "Calculate non-adiabatic couplings~\\cite{nonadiabatic} using linear-response theory. With BRUTE FORCE, the linear response to the nuclear displacements along all Cartesian\ncoordinates is calculated. With NVECT=$n$, at most $n$ cycles of the iterative scheme\nin \\cite{nonadiabatic} are performed. However, the iterative calculation is also\nstopped earlier if its contribution to the non-adiabatic coupling vector is smaller a\ngiven tolerance (TOL=$C_{\\mathrm{tol}}$). In the case of the iterative scheme, also\nthe option THR can be given, followed by three lines each containing a pair of a\nthreshold contribution to the non-adiabatic coupling vector and a tolerance for the\nlinear-response wavefunction (see \\cite{nonadiabatic}). Do not forget to include a\n\\&LINRES section in the input, even if the defaults are used. See\n\\refkeyword{COUPLINGS NSURF}.",
+ "name": "x_cpmd_section_input_CPMD_VGFACTOR",
+ "description": "For \\refkeyword{CDFT} runs read the inverse of the gradient optimiser step size ($1/dx$) from the next line. The standard value of \\defaultvalue{10.0} should be fine\nin most situations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_LINRES_options",
- "description": "The options given for keyword COUPLINGS_LINRES.",
+ "name": "x_cpmd_input_CPMD_VGFACTOR_options",
+ "description": "The options given for keyword VGFACTOR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277374,8 +275835,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_LINRES_parameters",
- "description": "The parameters for keyword COUPLINGS_LINRES.",
+ "name": "x_cpmd_input_CPMD_VGFACTOR_parameters",
+ "description": "The parameters for keyword VGFACTOR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277386,17 +275847,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 281,
+ "m_parent_index": 145,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_COUPLINGS_NSURF",
- "description": "Required for non-adiabatic couplings: the Kohn-Sham states involved in the transition. For the moment, only one pair of states makes sense, NSURF=1. On the following line,\nthe orbital numbers of the two Kohn-Sham states and a weight of 1.0 are expected. For\nsinglet-singlet transitions, the ROKS-based Slater transition-state density\n(\\refkeyword{LOW SPIN EXCITATION LSETS}) should be used. For doublet-doublet\ntransitions, the local spin-density approximation (\\refkeyword{LSD}) with the\noccupation numbers (\\refkeyword{OCCUPATION}, \\refkeyword{NSUP}, \\refkeyword{STATES})\nof the corresponding Slater transition-state density should be used.",
+ "name": "x_cpmd_section_input_CPMD_VIBRATIONAL_ANALYSIS",
+ "description": "Calculate harmonic frequencies by finite differences of first derivatives {\\bf (FD)} (see also keyword \\refkeyword{FINITE DIFFERENCES}), by {\\bf linear response} to ionic\ndisplacements {\\bf (LR)} or from a {\\bf pre-calculated} Hessian {\\bf (IN)}. K-point\nsampling is currently possible using finite differences. If the option GAUSS is\nspecified, additional output is written on the file {\\em VIB1.log} which contains the\nmodes in a style similar to GAUSSIAN 98 output. This file can be read in and\nvisualized with programs like MOLDEN or MOLEKEL. The option SAMPLE reads an integer\nfrom the next line. If this number is 2 an additional file {\\em VIB2.log} containing\nthe lowest modes is written. The {\\bf default} value is 1. If the option ACLIMAX is\nspecified, additional output is written on the file VIB.aclimax which contains the\nmodes in a style readable by aClimax (\\htref{http://www.isis.rl.ac.uk/molecularspectro\nscopy/aclimax/}{http://www.isis.rl.ac.uk/molecularspectroscopy/aclimax/}). If a\nsection {\\bf \\&PROP} is present with the keyword \\refkeyword{DIPOLE MOMENT}[BERRY] or\n\\refkeyword{DIPOLE MOMENT}[RS], the Born charge tensor is calculated on the fly. See\nalso the block \\&LINRES ... \\&END and the keywords \\refkeyword{RESTART} PHESS and\n\\refkeyword{HESSIAN} \\{DISCO,SCHLEGEL,UNIT\\} PARTIAL.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_NSURF_options",
- "description": "The options given for keyword COUPLINGS_NSURF.",
+ "name": "x_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_options",
+ "description": "The options given for keyword VIBRATIONAL_ANALYSIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277407,8 +275868,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_NSURF_parameters",
- "description": "The parameters for keyword COUPLINGS_NSURF.",
+ "name": "x_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_parameters",
+ "description": "The parameters for keyword VIBRATIONAL_ANALYSIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277419,17 +275880,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 282,
+ "m_parent_index": 146,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_COUPLINGS",
- "description": "Calculate non-adiabatic couplings~\\cite{nonadiabatic} using finite differences (FD and PROD are two different finite-difference approximations). The displacement $\\epsilon$\nis expected in atomic units. If NAT=$n$ is given, the coupling vector acting on only a\nsubset of $n$ atoms is calculated. In this case, a line containing $n$ atom sequence\nnumbers is expected. See \\refkeyword{COUPLINGS NSURF}.",
+ "name": "x_cpmd_section_input_CPMD_VMIRROR",
+ "description": "For \\refkeyword{CDFT} HDA runs initialise $V$ for the second state as the negative final $V$ value of the first state. Useful in symmetric systems.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_options",
- "description": "The options given for keyword COUPLINGS.",
+ "name": "x_cpmd_input_CPMD_VMIRROR_options",
+ "description": "The options given for keyword VMIRROR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277440,8 +275901,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_parameters",
- "description": "The parameters for keyword COUPLINGS.",
+ "name": "x_cpmd_input_CPMD_VMIRROR_parameters",
+ "description": "The parameters for keyword VMIRROR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277452,17 +275913,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 283,
+ "m_parent_index": 147,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_CUTOFF",
- "description": "The {\\bf cutoff} for the plane wave basis in {\\bf Rydberg} is read from the next line. The keyword {\\bf SPHERICAL} is used with k points in order to have $|g + k|^2 <\nE_{cut}$ instead of $|g|^2 < E_{cut}$. This is the default.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_DOS",
+ "description": "Outputs the projected density of states of the Wannier orbitals (file WANNIER\\_DOS) and the KS hamiltonian in the Wannier states representation (file WANNIER\\_HAM). When\nrunning \\refkeyword{MOLECULAR DYNAMICS} CP the files WANNIER\\_DOS and WANNIER\\_HAM\nsolely written at the last step.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CUTOFF_options",
- "description": "The options given for keyword CUTOFF.",
+ "name": "x_cpmd_input_CPMD_WANNIER_DOS_options",
+ "description": "The options given for keyword WANNIER_DOS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277473,8 +275934,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CUTOFF_parameters",
- "description": "The parameters for keyword CUTOFF.",
+ "name": "x_cpmd_input_CPMD_WANNIER_DOS_parameters",
+ "description": "The parameters for keyword WANNIER_DOS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277485,17 +275946,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 284,
+ "m_parent_index": 148,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_DENSITY_CUTOFF",
- "description": "Set the plane wave energy cutoff for the density. The value is read from the next line. The density cutoff is usally automatically determined from the wavefunction\n\\refkeyword{CUTOFF} via the \\refkeyword{DUAL} factor. With the additional flag {\\bf\nNUMBER} the number of plane waves can be specified directly. This is useful to\ncalculate bulk modulus or properties depending on the volume. The given energy cutoff\nhas to be bigger than the one to have the required plane wave density number.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_MOLECULAR",
+ "description": "Generates effective molecular orbitals from the Wannier representation. It first attributes Wannier orbitals to molecules and then diagonalizes by molecular blocks the\nKS Hamiltonian. Does not work with \\refkeyword{MOLECULAR DYNAMICS} CP.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DENSITY_CUTOFF_options",
- "description": "The options given for keyword DENSITY_CUTOFF.",
+ "name": "x_cpmd_input_CPMD_WANNIER_MOLECULAR_options",
+ "description": "The options given for keyword WANNIER_MOLECULAR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277506,8 +275967,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DENSITY_CUTOFF_parameters",
- "description": "The parameters for keyword DENSITY_CUTOFF.",
+ "name": "x_cpmd_input_CPMD_WANNIER_MOLECULAR_parameters",
+ "description": "The parameters for keyword WANNIER_MOLECULAR.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277518,17 +275979,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 285,
+ "m_parent_index": 149,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_DONOR",
- "description": "Set the \\refkeyword{CDFT} donor atoms. Parameter NACCR must be specified next to the keyword. NDON $\\in \\mathbb{R}_+$ is the number of Donor Atoms ($N$ being the total\nnumber of atoms). If NDON$>0$ the indices of NDON atoms separated by whitespaces are\nread from the next line else only use an Acceptor group in the CDFT weight.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_NPROC",
+ "description": "Set the number of mpi tasks to be used for localization. Default is to use all the tasks avalable. The number of tasks is read from the next line and shall be a divisor\nof the number of tasks in a parallel run.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DONOR_options",
- "description": "The options given for keyword DONOR.",
+ "name": "x_cpmd_input_CPMD_WANNIER_NPROC_options",
+ "description": "The options given for keyword WANNIER_NPROC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277539,8 +276000,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DONOR_parameters",
- "description": "The parameters for keyword DONOR.",
+ "name": "x_cpmd_input_CPMD_WANNIER_NPROC_parameters",
+ "description": "The parameters for keyword WANNIER_NPROC.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277551,17 +276012,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 286,
+ "m_parent_index": 150,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_DUAL",
- "description": "The ratio between the wavefunction energy \\refkeyword{CUTOFF} and the \\refkeyword{DENSITY CUTOFF} is read from the next line.\n\n{\\bf Default} is {\\bf 4}.\n\nThere is little need to change this parameter, except when using ultra-soft\npseudopotentials, where the wavefunction cutoff is very low and the corresponding\ndensity cutoff is too low to represent the augmentation charges accurately. In order\nto maintain good energy conservation and have good convergens of wavefunctions and\nrelated parameters, {\\bf DUAL} needs to be increased to values of 6--10. Warning: You\ncan have some trouble if you use the {\\bf DUAL} option with the symmetrization of the\nelectronic density.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_OPTIMIZATION",
+ "description": "Use steepest descent or Jacobi rotation method for the orbital localization. Default are Jacobi rotations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DUAL_options",
- "description": "The options given for keyword DUAL.",
+ "name": "x_cpmd_input_CPMD_WANNIER_OPTIMIZATION_options",
+ "description": "The options given for keyword WANNIER_OPTIMIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277572,8 +276033,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DUAL_parameters",
- "description": "The parameters for keyword DUAL.",
+ "name": "x_cpmd_input_CPMD_WANNIER_OPTIMIZATION_parameters",
+ "description": "The parameters for keyword WANNIER_OPTIMIZATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277584,17 +276045,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 287,
+ "m_parent_index": 151,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_ENERGY_PROFILE",
- "description": "Perform an energy profile calculation at the end of a wavefunction optimization using the ROKS or ROSS methods.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_PARAMETER",
+ "description": "{\\sl W\\_STEP, W\\_EPS, W\\_RAN, W\\_MAXS} are read from the next line. {\\sl W\\_STEP} is the step size of the steepest descent algorithm used in the optimization procedure\n(default value 0.1). {\\sl W\\_EPS} the convergence criteria for the gradient (default\nvalue $1.e-7$). {\\sl W\\_RAN} the amplitude for the initial random rotation of the\nstates (default value 0.0). {\\sl W\\_MAXS} is the maximum steps allowed in the\noptimization (default value 200).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ENERGY_PROFILE_options",
- "description": "The options given for keyword ENERGY_PROFILE.",
+ "name": "x_cpmd_input_CPMD_WANNIER_PARAMETER_options",
+ "description": "The options given for keyword WANNIER_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277605,8 +276066,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ENERGY_PROFILE_parameters",
- "description": "The parameters for keyword ENERGY_PROFILE.",
+ "name": "x_cpmd_input_CPMD_WANNIER_PARAMETER_parameters",
+ "description": "The parameters for keyword WANNIER_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277617,17 +276078,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 288,
+ "m_parent_index": 152,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_EXTERNAL_FIELD",
- "description": "Applies an external electric field to the system using the Berry phase. The electric field vector in AU is read from the next line.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_REFERENCE",
+ "description": "The vector {\\sl W\\_REF} is read from the next line, which consists of 3 coordinates $x, y, z$. These are assumed as the origin for the WFCs positions and related ionic\ncoordinates (i.e. ${\\bf R}_I \\to {\\bf R}_I-(x, y, z)$). The default value is the\ncenter of the supercell, if \\refkeyword{CENTER MOLECULE} keyword is active (Note, that\nthis is implicitely turned on, for calculations with \\refkeyword{SYMMETRY} 0).\nOtherwise it is set to (0,0,0), which is usually not the center of the box. In order\nto get the best results displaying the IONS+CENTERS.xyz file this parameter should be\nset explicitly.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_EXTERNAL_FIELD_options",
- "description": "The options given for keyword EXTERNAL_FIELD.",
+ "name": "x_cpmd_input_CPMD_WANNIER_REFERENCE_options",
+ "description": "The options given for keyword WANNIER_REFERENCE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277638,8 +276099,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_EXTERNAL_FIELD_parameters",
- "description": "The parameters for keyword EXTERNAL_FIELD.",
+ "name": "x_cpmd_input_CPMD_WANNIER_REFERENCE_parameters",
+ "description": "The parameters for keyword WANNIER_REFERENCE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277650,17 +276111,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 289,
+ "m_parent_index": 153,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_HFX_CUTOFF",
- "description": "Set an additional cutoff for wavefunctionand density to be used in the calculation of exact exchange. Cutoffs for wavefunctions and densities are read from the next line in\nRydberg units. Defaults are the same cutoffs as for the normal calculation. Only lower\ncutoffs than the defaults can be specified.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_SERIAL",
+ "description": "Requests that the calculation of Wannier functions is performed using the serial code, even in parallel runs.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_HFX_CUTOFF_options",
- "description": "The options given for keyword HFX_CUTOFF.",
+ "name": "x_cpmd_input_CPMD_WANNIER_SERIAL_options",
+ "description": "The options given for keyword WANNIER_SERIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277671,8 +276132,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_HFX_CUTOFF_parameters",
- "description": "The parameters for keyword HFX_CUTOFF.",
+ "name": "x_cpmd_input_CPMD_WANNIER_SERIAL_parameters",
+ "description": "The parameters for keyword WANNIER_SERIAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277683,17 +276144,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 290,
+ "m_parent_index": 154,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_ISOTROPIC_CELL",
- "description": "Specifies a constraint on the super cell in constant pressure dynamics or geometry optimization. The shape of the cell is held fixed, only the volume changes.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_TYPE",
+ "description": "Indicates the type of Wannier functions. Vanderbilt type is the default.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ISOTROPIC_CELL_options",
- "description": "The options given for keyword ISOTROPIC_CELL.",
+ "name": "x_cpmd_input_CPMD_WANNIER_TYPE_options",
+ "description": "The options given for keyword WANNIER_TYPE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277704,8 +276165,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ISOTROPIC_CELL_parameters",
- "description": "The parameters for keyword ISOTROPIC_CELL.",
+ "name": "x_cpmd_input_CPMD_WANNIER_TYPE_parameters",
+ "description": "The parameters for keyword WANNIER_TYPE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277716,17 +276177,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 291,
+ "m_parent_index": 155,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_KPOINTS",
- "description": "With no option, read in the next line with the number of k-points and for each k-point, read the components in the Cartesian coordinates (units~$2\\pi/a$) and the\nweight.",
+ "name": "x_cpmd_section_input_CPMD_WANNIER_WFNOUT",
+ "description": "Controls the printing of Wannier functions. Either all or only some of the functions can be printed. This will be done at the end of each calculation of Wannier functions.\nFor {\\bf PARTIAL} output you have to give the indices of the first and the last\nwannier function to print; the {\\em LIST} directive follows the syntax of\n\\refkeyword{RHOOUT} {\\em BANDS}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_KPOINTS_options",
- "description": "The options given for keyword KPOINTS.",
+ "name": "x_cpmd_input_CPMD_WANNIER_WFNOUT_options",
+ "description": "The options given for keyword WANNIER_WFNOUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277737,8 +276198,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_KPOINTS_parameters",
- "description": "The parameters for keyword KPOINTS.",
+ "name": "x_cpmd_input_CPMD_WANNIER_WFNOUT_parameters",
+ "description": "The parameters for keyword WANNIER_WFNOUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277749,17 +276210,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 292,
+ "m_parent_index": 156,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS",
- "description": "Slater transition-state density with restricted open-shell Kohn-Sham (low spin excited state). Currently works only with ROKS but not with ROSS, ROOTHAAN, or CAS22. See\nRef.~\\cite{lsets}.",
+ "name": "x_cpmd_section_input_CPMD_WOUT",
+ "description": "Controls the printing of the CDFT weight(s). If the keyword FULL is set the full weight is written out in the form of a density to WEIGHT-(suff), where (suff) is\ndefined by the kind of the CDFT job. (suff)=WFOPT for single point calculations, while\nfor geometry optimisations and MD two weights are written, (suff)=INIT at the\nbeginning and (suff)=FINAL for the last step. If FULL is not set write out a slice of\nthe weight in gnuplot readable form to WEIGHT-(suff).dat. Parameters WSLICE and WSTEP\nare read from the next line. WSLICE \\defaultvalue{0.5} is if larger than zero the z\ncoordinate of the x-y weight plane to write out divided by the total box height. If\nWSLICE$<0$ the weight at the z coordinate of the first acceptor atom will be used.\nWSTEP \\defaultvalue{1} is the grid point step size for the output.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_options",
- "description": "The options given for keyword LOW_SPIN_EXCITATION_LSETS.",
+ "name": "x_cpmd_input_CPMD_WOUT_options",
+ "description": "The options given for keyword WOUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277770,8 +276231,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_parameters",
- "description": "The parameters for keyword LOW_SPIN_EXCITATION_LSETS.",
+ "name": "x_cpmd_input_CPMD_WOUT_parameters",
+ "description": "The parameters for keyword WOUT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -277782,1028 +276243,1184 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 293,
+ "m_parent_index": 157,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION",
- "description": "Use the low spin excited state functional~\\cite{Frank98}. For ROKS calculations, see also the \\refkeyword{ROKS} keyword in the \\&CPMD-section.",
+ "name": "x_cpmd_section_input_CPMD",
+ "description": "General control parameters for calculation (\\textbf{required}).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_options",
- "description": "The options given for keyword LOW_SPIN_EXCITATION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_parameters",
- "description": "The parameters for keyword LOW_SPIN_EXCITATION.",
+ "name": "x_cpmd_input_CPMD_default_keyword",
+ "description": "The parameters that are present in the section CPMD even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 294,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_LSE_PARAMETERS",
- "description": "Determines the energy expression used in LSE calculations. The two parameters LSEA and LSEB are read from the next line. \\[E = \\mbox{LSEA} \\cdot E(Mixed) + \\mbox{LSEB} \\cdot\nE(Triplet)\\] The default (LSEA $= 2$ and LSEB $= 1$) corresponds to singlet symmetry.\nFor the lowest triplet state, the \\refkeyword{LSE PARAMETERS} must be set to 0 and 1\n(zero times mixed state plus triplet). See ref \\cite{Frank98} for a description of the\nmethod.",
- "quantities": [
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_LSE_PARAMETERS_options",
- "description": "The options given for keyword LSE_PARAMETERS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_ALEXANDER_MIXING",
+ "sub_section": "/packages/32/section_definitions/14",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_LSE_PARAMETERS_parameters",
- "description": "The parameters for keyword LSE_PARAMETERS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 295,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_MESH",
- "description": "The number of {\\bf real space mesh} points in $x-$, $y-$ and $z-$direction is read from the next line. If the values provided by the user are not compatible with the\nplane-wave cutoff or the requirements of the FFT routines the program chooses the next\nbigger valid numbers. {\\bf Default} are the {\\bf minimal values} compatible with the\nenergy cutoff and the {\\bf FFT} requirements.",
- "quantities": [
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_ALLTOALL",
+ "sub_section": "/packages/32/section_definitions/15",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_MESH_options",
- "description": "The options given for keyword MESH.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_ANDERSON_MIXING",
+ "sub_section": "/packages/32/section_definitions/16",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_MESH_parameters",
- "description": "The parameters for keyword MESH.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 296,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_MULTIPLICITY",
- "description": "This keyword only applies to LSD calculations. The multiplicity (2$S$+1) is read from the next line. {\\bf Default} is the {\\bf smallest possible} multiplicity.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_ANNEALING",
+ "sub_section": "/packages/32/section_definitions/17",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_MULTIPLICITY_options",
- "description": "The options given for keyword MULTIPLICITY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BENCHMARK",
+ "sub_section": "/packages/32/section_definitions/18",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_MULTIPLICITY_parameters",
- "description": "The parameters for keyword MULTIPLICITY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 297,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_NSUP",
- "description": "The number of states of the same spin as the first state is read from the next line. This keyword makes only sense in spin-polarized calculations (keyword\n\\refkeyword{LSD}).",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BERENDSEN",
+ "sub_section": "/packages/32/section_definitions/19",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_NSUP_options",
- "description": "The options given for keyword NSUP.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BFGS",
+ "sub_section": "/packages/32/section_definitions/20",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_NSUP_parameters",
- "description": "The parameters for keyword NSUP.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 298,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_OCCUPATION",
- "description": "The occupation numbers are read from the next line. This keyword must be preceeded by \\refkeyword{STATES}. The FIXED option fixes the occupation numbers for the\ndiagonalization scheme, otherwise this option is meaningless.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BLOCKSIZE_STATES",
+ "sub_section": "/packages/32/section_definitions/21",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_OCCUPATION_options",
- "description": "The options given for keyword OCCUPATION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BOGOLIUBOV_CORRECTION",
+ "sub_section": "/packages/32/section_definitions/22",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_OCCUPATION_parameters",
- "description": "The parameters for keyword OCCUPATION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 299,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_POINT_GROUP",
- "description": "The point group symmetry of the system can be specified in the next line. With the keyword {\\sl AUTO} in the next line, the space group is determined automatically. This\naffects the calculation of nuclear forces and ionic positions. The electronic density\nand nuclear forces are symmetrized in function of point group symmetry. The group\nnumber is read from the next line. Crystal symmetry groups:",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BOX_WALLS",
+ "sub_section": "/packages/32/section_definitions/23",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_POINT_GROUP_options",
- "description": "The options given for keyword POINT_GROUP.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_BROYDEN_MIXING",
+ "sub_section": "/packages/32/section_definitions/24",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_POINT_GROUP_parameters",
- "description": "The parameters for keyword POINT_GROUP.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 300,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_POISSON_SOLVER",
- "description": "This keyword determines the method for the solution of the Poisson equation for isolated systems. Either Hockney's method~\\cite{Hockney70} or Martyna and Tuckerman's\nmethod~\\cite{Martyna99} is used. The smoothing parameter (for Hockney's method) or $L\n\\times \\alpha$ for Tuckerman's method can be read from the next line using the {\\bf\nPARAMETER} keyword. For more information about the usage of this parameter see also\nsection \\ref{hints:symm0}.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CAYLEY",
+ "sub_section": "/packages/32/section_definitions/25",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_POISSON_SOLVER_options",
- "description": "The options given for keyword POISSON_SOLVER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CDFT",
+ "sub_section": "/packages/32/section_definitions/26",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_POISSON_SOLVER_parameters",
- "description": "The parameters for keyword POISSON_SOLVER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 301,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_POLYMER",
- "description": "Assume {\\bf periodic boundary} condition in {\\bf $x$-direction}. % You also need to set the 'cluster option' (i.e. \\refkeyword{SYMMETRY} 0).",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CENTER_MOLECULE",
+ "sub_section": "/packages/32/section_definitions/27",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_POLYMER_options",
- "description": "The options given for keyword POLYMER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CHECK_MEMORY",
+ "sub_section": "/packages/32/section_definitions/28",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_POLYMER_parameters",
- "description": "The parameters for keyword POLYMER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 302,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_PRESSURE",
- "description": "The {\\bf external pressure} on the system is read from the next line (in {\\bf kbar}).",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CLASSTRESS",
+ "sub_section": "/packages/32/section_definitions/29",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_PRESSURE_options",
- "description": "The options given for keyword PRESSURE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CMASS",
+ "sub_section": "/packages/32/section_definitions/30",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_PRESSURE_parameters",
- "description": "The parameters for keyword PRESSURE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 303,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_REFERENCE_CELL",
- "description": "This cell is used to calculate the Miller indices in a constant pressure simulation. This keyword is only active together with the option {\\bf PARRINELLO-RAHMAN}. The\nparameters specifying the reference (super) cell are read from the next line. Six\nnumbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$,\n$\\cos \\beta$, $\\cos \\gamma$. The keywords {\\bf ABSOLUTE} and {\\bf DEGREE } are\ndescribed in {\\bf CELL} option.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_COMBINE_SYSTEMS",
+ "sub_section": "/packages/32/section_definitions/31",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_REFERENCE_CELL_options",
- "description": "The options given for keyword REFERENCE_CELL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_COMPRESS",
+ "sub_section": "/packages/32/section_definitions/32",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_REFERENCE_CELL_parameters",
- "description": "The parameters for keyword REFERENCE_CELL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 304,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_SCALE",
- "description": "{\\bf Scale atomic coordinates} of the system with the lattice constants (see {\\bf CELL}). You can indicate an additional scale for each axis with the options {\\bf SX},\n{\\bf SY} and {\\bf SZ}. For instance, if you indicate SX=sxscale, you give your\nx-coordinates between $0.$ and sxscale (by default $1.$). This is useful when you use\nmany primitive cells. With the keyword {\\bf CARTESIAN}, you specify that the given\ncoordinates are in Cartesian basis, otherwise the default with the {\\bf SCALE} option\nis in direct lattice basis. In all cases, the coordinates are multiplied by the\nlattice constants. If this keyword is present an output file GEOMETRY.scale is\nwritten. This file contains the lattice vectors in \\AA and atomic units together with\nthe atomic coordinates in the direct lattice basis.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CONJUGATE_GRADIENTS",
+ "sub_section": "/packages/32/section_definitions/33",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SCALE_options",
- "description": "The options given for keyword SCALE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CONVERGENCE",
+ "sub_section": "/packages/32/section_definitions/34",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SCALE_parameters",
- "description": "The parameters for keyword SCALE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 305,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_STATES",
- "description": "The number of states used in the calculation is read from the next line. This keyword has to preceed the keyword {\\bf OCCUPATION}.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_CZONES",
+ "sub_section": "/packages/32/section_definitions/35",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_STATES_options",
- "description": "The options given for keyword STATES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DAMPING",
+ "sub_section": "/packages/32/section_definitions/36",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_STATES_parameters",
- "description": "The parameters for keyword STATES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 306,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_SURFACE",
- "description": "By default, if nothing is specified, assume {\\bf periodic boundary} condition in {\\bf $x$- and $y$-direction}. With the extra keywords {\\sl XY}, {\\sl YZ} or {\\sl ZX}, the\nperiodicity of the systems is assumed to be along $(x,y)$, $(y,z)$ or $(z,x)$,\nrespectively. % You also need to set the 'cluster option' (i.e.\n\\refkeyword{SYMMETRY} 0).",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DAVIDSON_DIAGONALIZATION",
+ "sub_section": "/packages/32/section_definitions/37",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SURFACE_options",
- "description": "The options given for keyword SURFACE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DAVIDSON_PARAMETER",
+ "sub_section": "/packages/32/section_definitions/38",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SURFACE_parameters",
- "description": "The parameters for keyword SURFACE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 307,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_SYMMETRIZE_COORDINATES",
- "description": "{\\bf Input coordinates} are {\\bf symmetrized} according to the {\\bf point group} specified. This only makes sense when the structure already is close to the symmetric\none.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_CODE",
+ "sub_section": "/packages/32/section_definitions/39",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SYMMETRIZE_COORDINATES_options",
- "description": "The options given for keyword SYMMETRIZE_COORDINATES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 26,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_FILEOPEN",
+ "sub_section": "/packages/32/section_definitions/40",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SYMMETRIZE_COORDINATES_parameters",
- "description": "The parameters for keyword SYMMETRIZE_COORDINATES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 308,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_SYMMETRY",
- "description": "The {\\bf supercell symmetry type} is read from the next line. You can put a number or a keyword. {\\small \\begin{description} \\renewcommand{\\makelabel}[1]{\\hbox to 2em\n{\\hfill#1}} \\item[0] {\\bf ISOLATED} system in a cubic/orthorhombic\nbox~\\cite{Hockney70,Landman} with ISOLATED MOLECULE option activated. By default the\nHockney method (see \\refkeyword{POISSON SOLVER}) is used for solving the Poisson\nequations. You can use this option in combination with \\refkeyword{POLYMER} or\n\\refkeyword{SURFACE} for systems that are periodic in only 1 or 2 dimensions. The\ndefault Poisson solver is MORTENSEN in this case. See the Hints and Tricks section for\nsome additional requirements when calculating isolated system. \\item[1] Simple {\\bf\nCUBIC} \\item[2] {\\bf FACE CENTERED CUBIC} ({\\bf FCC}) \\item[3] {\\bf BODY CENTERED\nCUBIC} ({\\bf BCC}) \\item[4] {\\bf HEXAGONAL} \\item[5] {\\bf TRIGONAL} or {\\bf\nRHOMBOHEDRAL} \\item[6] {\\bf TETRAGONAL} \\item[7] {\\bf BODY CENTRED TETRAGONAL} ({\\bf\nBCT}) \\item[8] {\\bf ORTHORHOMBIC} \\item[12] {\\bf MONOCLINIC} \\item[14] {\\bf\nTRICLINIC} \\end{description} } Warning: This keyword should not be used with the\nkeyword {\\bf CELL VECTORS}.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_FORCES",
+ "sub_section": "/packages/32/section_definitions/41",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SYMMETRY_options",
- "description": "The options given for keyword SYMMETRY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_MEMORY",
+ "sub_section": "/packages/32/section_definitions/42",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_SYMMETRY_parameters",
- "description": "The parameters for keyword SYMMETRY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 309,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_TESR",
- "description": "The number of additional supercells included in the real space sum for the Ewald term is read from the next line. Default is 0, for small unit cells larger values (up to 8)\nhave to be used.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 29,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DEBUG_NOACC",
+ "sub_section": "/packages/32/section_definitions/43",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_TESR_options",
- "description": "The options given for keyword TESR.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 30,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DIIS_MIXING",
+ "sub_section": "/packages/32/section_definitions/44",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_TESR_parameters",
- "description": "The parameters for keyword TESR.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 310,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_WCUT",
- "description": "Set the radial \\refkeyword{CDFT} weight cutoff for all atom species to CUT, which is specified next to the keyword. Default is a species specific cutoff at the distance\nwhere the magnitude of the respective promolecular density is smaller than $10^{-6}$.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 31,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DIPOLE_DYNAMICS",
+ "sub_section": "/packages/32/section_definitions/45",
+ "repeats": true
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_WCUT_options",
- "description": "The options given for keyword WCUT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 32,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD_DISTRIBUTE_FNL",
+ "sub_section": "/packages/32/section_definitions/46",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_WCUT_parameters",
- "description": "The parameters for keyword WCUT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 311,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_SYSTEM_WGAUSS",
- "description": "Use Gaussian weight functions instead of Hirshfeld promolecular orbitals in the \\refkeyword{CDFT} weight. Parameter NWG is specified next to the keyword and has to be\nequal to the number of different atom species in the calculation. The Gaussian widths\n$\\sigma_i$ of the species $i$ are read from subsequent lines.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 33,
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{
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+ "m_parent_index": 158,
"m_parent_sub_section": "section_definitions",
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"type": {
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@@ -278814,8 +277431,8 @@
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- "name": "x_cpmd_input_TDDFT_DAVIDSON_RDIIS_parameters",
- "description": "The parameters for keyword DAVIDSON_RDIIS.",
+ "name": "x_cpmd_input_DFT_ACM0_parameters",
+ "description": "The parameters for keyword ACM0.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278826,17 +277443,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 315,
+ "m_parent_index": 159,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_DIAGONALIZER",
- "description": "Specify the iterative diagonalizer to be used. \\textbf{Defaults} are {\\sl DAVIDSON} for the Tamm--Dancoff method, {\\sl NONHERMIT} (a\nnon-hermitian Davidson method) for TDDFT LR and {\\sl PCG} (Conjugate gradients) for\nthe optimized subspace method. The additional keyword {\\sl MINIMIZE} applies to the\nPCG method only. It forces a line minimization with quadratic search.\n\n\\textbf{Default} is \\defaultvalue{not to use line minimization}.",
+ "name": "x_cpmd_section_input_DFT_ACM1",
+ "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 1.~\\cite{adamo2000,acm1} The parameter is read from the next line.\nThis only works for isolated systems and should only be used if an excessive amount of\nCPU time is available.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_DIAGONALIZER_options",
- "description": "The options given for keyword DIAGONALIZER.",
+ "name": "x_cpmd_input_DFT_ACM1_options",
+ "description": "The options given for keyword ACM1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278847,8 +277464,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_DIAGONALIZER_parameters",
- "description": "The parameters for keyword DIAGONALIZER.",
+ "name": "x_cpmd_input_DFT_ACM1_parameters",
+ "description": "The parameters for keyword ACM1.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278859,17 +277476,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 316,
+ "m_parent_index": 160,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_EXTPOT",
- "description": "Non adiabatic (nonadiabatic, non-adiabatic) Tully's trajectory surface hopping dynamics using TDDFT energies and forces, coupled with an external\nfield~\\cite{tavernelli2010}. To be used together with the keywords\n\\refkeyword{MOLECULAR DYNAMICS} BO, \\refkeyword{TDDFT} in the \\&CPMD section, and\n\\refkeyword{T-SHTDDFT} in the \\&TDDFT section. Do NOT use the keyword\n\\refkeyword{T-SHTDDFT} together with the keyword \\refkeyword{SURFACE HOPPING} in\n\\&CPMD, which invokes the SH scheme based on \\refkeyword{ROKS}~\\cite{surfhop} (see\n\\refkeyword{SURFACE HOPPING}). This keyword follow the same principle as described for\nthe keyword \\refkeyword{T-SHTDDFT}, except that, in the present dynamics, the\ntrajectory starts on the ground state and is coupled with an external field through\nthe equations of motion for the amplitudes of Tully's trajectory surface hopping.\nAccording to the evolution of the amplitudes of the different excited states, the\nrunning trajectory can jump on an excited state. From there, deactivation through\nnonradiative processes is possible, within the normal trajectory surface hopping\nscheme. Parameter \\textit{aampl}, \\textit{adir}, \\textit{afreq}, and \\textit{apara1}\nare read from the next line. The amplitude of the vector potential is provided in\n\\textit{aampl} and its polarization is given in \\textit{adir} (1 = x-polarized, 2 =\ny-polarized, 3 = z-polarized, 4 = all components). The keyword \\textit{afreq} gives\nthe frequency of the field and \\textit{apara1} is a free parameter for a specific\nuser-specified pulse. Important points: the applied electromagnetic field needs to be\nhard coded in the subroutine sh\\_tddft.F, in the subroutine SH\\_EXTPOT. The vector\npotential is used for the coupling with the amplitudes equations. Be careful to use a\ntime step small enough for a correct description of the pulse. The pulse is printed in\nthe file SH\\_EXTPT.dat (step, A(t), E(t)).",
+ "name": "x_cpmd_section_input_DFT_ACM3",
+ "description": "Add exact exchange to the specified \\refkeyword{FUNCTIONAL} according to the adiabatic connection method 3.~\\cite{adamo2000,acm3} The three needed parameters are read from\nthe next line. This only works for isolated systems and should only be used if an\nexcessive amount of CPU time is available.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_EXTPOT_options",
- "description": "The options given for keyword EXTPOT.",
+ "name": "x_cpmd_input_DFT_ACM3_options",
+ "description": "The options given for keyword ACM3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278880,8 +277497,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_EXTPOT_parameters",
- "description": "The parameters for keyword EXTPOT.",
+ "name": "x_cpmd_input_DFT_ACM3_parameters",
+ "description": "The parameters for keyword ACM3.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278892,17 +277509,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 317,
+ "m_parent_index": 161,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_FORCE_STATE",
- "description": "The state for which the forces are calculated is read from the next line. Default is for state 1.",
+ "name": "x_cpmd_section_input_DFT_BECKE_BETA",
+ "description": "Change the $\\beta$ parameter in Becke's exchange functional~\\cite{Becke88} to the value given on the next line.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_FORCE_STATE_options",
- "description": "The options given for keyword FORCE_STATE.",
+ "name": "x_cpmd_input_DFT_BECKE_BETA_options",
+ "description": "The options given for keyword BECKE_BETA.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278913,8 +277530,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_FORCE_STATE_parameters",
- "description": "The parameters for keyword FORCE_STATE.",
+ "name": "x_cpmd_input_DFT_BECKE_BETA_parameters",
+ "description": "The parameters for keyword BECKE_BETA.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278925,17 +277542,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 318,
+ "m_parent_index": 162,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_LOCALIZATION",
- "description": "Use localized orbitals in the TDDFT calculation. Default is to use canonical orbitals.",
+ "name": "x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE",
+ "description": "Specifies the range and the granularity of the lookup table for the local exchange- correlation energy and potential. The number of table entries and the maximum density\nhave to be given on the next line. Note that this keyword is only relevant when using\n\\refkeyword{OLDCODE} and even then it is set to \\textbf{NO} be default. Previous\ndefault values were 30000 and 2.0.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_LOCALIZATION_options",
- "description": "The options given for keyword LOCALIZATION.",
+ "name": "x_cpmd_input_DFT_EXCHANGE_CORRELATION_TABLE_options",
+ "description": "The options given for keyword EXCHANGE_CORRELATION_TABLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278946,8 +277563,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_LOCALIZATION_parameters",
- "description": "The parameters for keyword LOCALIZATION.",
+ "name": "x_cpmd_input_DFT_EXCHANGE_CORRELATION_TABLE_parameters",
+ "description": "The parameters for keyword EXCHANGE_CORRELATION_TABLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278958,17 +277575,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 319,
+ "m_parent_index": 163,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_MOLECULAR_STATES",
- "description": "Calculate and group Kohn--Sham orbitals into molecular states for a TDDFT calculation.",
+ "name": "x_cpmd_section_input_DFT_FUNCTIONAL",
+ "description": "Single keyword for setting up XC-functionals. Available functionals are NONE, SONLY, LDA (in PADE form), \\goodbreak BONLY, BP, BLYP, XLYP, GGA (=PW91), PBE, PBES, REVPBE,\n\\goodbreak HCTH, OPTX, OLYP, TPSS, PBE0, B1LYP, B3LYP, X3LYP,PBES, \\goodbreak HSE06",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_MOLECULAR_STATES_options",
- "description": "The options given for keyword MOLECULAR_STATES.",
+ "name": "x_cpmd_input_DFT_FUNCTIONAL_options",
+ "description": "The options given for keyword FUNCTIONAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278979,8 +277596,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_MOLECULAR_STATES_parameters",
- "description": "The parameters for keyword MOLECULAR_STATES.",
+ "name": "x_cpmd_input_DFT_FUNCTIONAL_parameters",
+ "description": "The parameters for keyword FUNCTIONAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -278991,17 +277608,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 320,
+ "m_parent_index": 164,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_PCG_PARAMETER",
- "description": "The parameters for the PCG diagonalization are read from the next line. If {\\sl MINIMIZE} was used in the \\refkeyword{DIAGONALIZER} then the total number of steps\n(default 100) and the convergence criteria (default $10^{-8}$) are read from the next\nline. Without minimization in addition the step length (default 0.5) has also to be\ngiven.",
+ "name": "x_cpmd_section_input_DFT_GRADIENT_CORRECTION",
+ "description": "Individual components of gradient corrected functionals can be selected. Rarely needed anymore, use the \\refkeyword{FUNCTIONAL} keyword instead. Functionals implemented are\nfor the exchange energy: {\\bf BECKE88}~\\cite{Becke88}, {\\bf GGAX}~\\cite{Perdew92} {\\bf\nPBEX}~\\cite{Perdew96}, {\\bf REVPBEX}~\\cite{Zhang98}, \\goodbreak{\\bf\nHCTH}~\\cite{Handy98}, {\\bf OPTX}~\\cite{Optx},{\\bf PBESX}~\\cite{Perdew07} and for the\ncorrelation part: {\\bf PERDEW86}~\\cite{Perdew86}, {\\bf LYP}~\\cite{Lee88}, {\\bf\nGGAC}~\\cite{Perdew92}, {\\bf PBEC} \\cite{Perdew96}, {\\bf REVPBEC} \\cite{Zhang98}, {\\bf\nHCTH} \\cite{Handy98} {\\bf OLYP}~\\cite{Optx},{\\bf PBESC}~\\cite{Perdew07}. Note that\nfor HCTH, exchange and correlation are treated as a unique functional. The keywords\n{\\bf EXCHANGE} and {\\bf CORRELATION} can be used for the default functionals\n(currently BECKE88 and PERDEW86). If no functionals are specified the default\nfunctionals for exchange and correlation are used.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_PCG_PARAMETER_options",
- "description": "The options given for keyword PCG_PARAMETER.",
+ "name": "x_cpmd_input_DFT_GRADIENT_CORRECTION_options",
+ "description": "The options given for keyword GRADIENT_CORRECTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279012,8 +277629,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_PCG_PARAMETER_parameters",
- "description": "The parameters for keyword PCG_PARAMETER.",
+ "name": "x_cpmd_input_DFT_GRADIENT_CORRECTION_parameters",
+ "description": "The parameters for keyword GRADIENT_CORRECTION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279024,17 +277641,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 321,
+ "m_parent_index": 165,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_PROPERTY",
- "description": "Calculate properties of excited states at the end of an \\refkeyword{ELECTRONIC SPECTRA} calculations. default is to calculate properties for all states. Adding the\nkeyword {\\bf STATE} allows to restrict the calculation to only one state. The number\nof the state is read from the next line.",
+ "name": "x_cpmd_section_input_DFT_HARTREE",
+ "description": "Do a Hartree calculation. Only of use for testing purposes.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_PROPERTY_options",
- "description": "The options given for keyword PROPERTY.",
+ "name": "x_cpmd_input_DFT_HARTREE_options",
+ "description": "The options given for keyword HARTREE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279045,8 +277662,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_PROPERTY_parameters",
- "description": "The parameters for keyword PROPERTY.",
+ "name": "x_cpmd_input_DFT_HARTREE_parameters",
+ "description": "The parameters for keyword HARTREE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279057,17 +277674,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 322,
+ "m_parent_index": 166,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_REORDER_LOCAL",
- "description": "Reorder the localized states according to a distance criteria. The number of reference atoms is read from the next line. On the following line the position of the reference\natoms within the set of all atoms has to be given. The keyword \\refkeyword{LOCALIZE}\nis automatically set. The minimum distance of the center of charge of each state to\nthe reference atoms is calculated and the states are ordered with respect to\ndecreasing distance. Together with the {\\sl SUBSPACE} option in a \\refkeyword{TAMM-\nDANCOFF} calculation this can be used to select specific states for a calculation.",
+ "name": "x_cpmd_section_input_DFT_HFX_SCREENING",
+ "description": "Read value from the next line. Perform the calculation of exact exchange using Wannier functions. Orbital pairs are screened according to the distance of the Wannier\ncenters {\\sl WFC}, the value of the integrals {\\sl EPS\\_INT}, or only the diagonal\nterms are included ({\\sl DIAG}). {\\sl RECOMPUTE\\_TWO\\_INT\\_LIST\\_EVERY} allows to set\nhow often the integral list is recomputed.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_REORDER_LOCAL_options",
- "description": "The options given for keyword REORDER_LOCAL.",
+ "name": "x_cpmd_input_DFT_HFX_SCREENING_options",
+ "description": "The options given for keyword HFX_SCREENING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279078,8 +277695,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_REORDER_LOCAL_parameters",
- "description": "The parameters for keyword REORDER_LOCAL.",
+ "name": "x_cpmd_input_DFT_HFX_SCREENING_parameters",
+ "description": "The parameters for keyword HFX_SCREENING.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279090,17 +277707,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 323,
+ "m_parent_index": 167,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_REORDER",
- "description": "Reorder the canonical Kohn--Sham orbitals prior to a TDDFT calculation. The number of states to be reordered is read from the next line. On the following line the final\nrank of each states has to be given. The first number given corresponds to the HOMO,\nthe next to the HOMO - 1 and so on. All states down to the last one changed have to be\nspecified, no holes are allowed. This keyword can be used together with the {\\sl\nSUBSPACE} option in a \\refkeyword{TAMM-DANCOFF} calculation to select arbitrary\nstates. Default is to use the ordering of states according to the Kohn--Sham\neigenvalues.",
+ "name": "x_cpmd_section_input_DFT_LDA_CORRELATION",
+ "description": "The LDA correlation functional is specified. Possible functionals are {\\bf NO} (no correlation functional), {\\bf PZ}~\\cite{Perdew81}, \\penalty 1000 {\\bf\nVWN}~\\cite{Vosko80}, {\\bf LYP}~\\cite{Lee88} and {\\bf PW}~\\cite{Perdew91}. Default is\nthe {\\bf PZ}, the Perdew and Zunger fit to the data of Ceperley and\nAlder~\\cite{Ceperley80}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_REORDER_options",
- "description": "The options given for keyword REORDER.",
+ "name": "x_cpmd_input_DFT_LDA_CORRELATION_options",
+ "description": "The options given for keyword LDA_CORRELATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279111,8 +277728,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_REORDER_parameters",
- "description": "The parameters for keyword REORDER.",
+ "name": "x_cpmd_input_DFT_LDA_CORRELATION_parameters",
+ "description": "The parameters for keyword LDA_CORRELATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279123,17 +277740,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 324,
+ "m_parent_index": 168,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT_ROTATION_PARAMETER",
- "description": "The parameters for the orbital rotations in an optimized subspace calculation (see \\refkeyword{TAMM-DANCOFF}) are read from the next line. The total number of iterations\n(default 50), the convergence criteria (default $10^{-6}$) and the step size (default\n0.5) have to be given.",
+ "name": "x_cpmd_section_input_DFT_LR_KERNEL",
+ "description": "Use another functional for the linear response kernel.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_ROTATION_PARAMETER_options",
- "description": "The options given for keyword ROTATION_PARAMETER.",
+ "name": "x_cpmd_input_DFT_LR_KERNEL_options",
+ "description": "The options given for keyword LR_KERNEL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279144,8 +277761,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_ROTATION_PARAMETER_parameters",
- "description": "The parameters for keyword ROTATION_PARAMETER.",
+ "name": "x_cpmd_input_DFT_LR_KERNEL_parameters",
+ "description": "The parameters for keyword LR_KERNEL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279156,128 +277773,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 325,
+ "m_parent_index": 169,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_TDDFT",
- "description": "Input for TDDFT calculations",
+ "name": "x_cpmd_section_input_DFT_NEWCODE",
+ "description": "Switch to select one out of two versions of code to calculate exchange-correlation functionals. NEWCODE is the default, but not all functionals are available with\nNEWCODE, if you select one of these, \\refkeyword{OLDCODE} is used automatically.\nNEWCODE is highly recommended for all new projects and especially for vector\ncomputers, also some of the newer functionality is untested or non-functional with\nOLDCODE.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_default_keyword",
- "description": "The parameters that are present in the section TDDFT even without a keyword.",
+ "name": "x_cpmd_input_DFT_NEWCODE_options",
+ "description": "The options given for keyword NEWCODE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_DAVIDSON_RDIIS",
- "sub_section": "/packages/30/section_definitions/314",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_DIAGONALIZER",
- "sub_section": "/packages/30/section_definitions/315",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_EXTPOT",
- "sub_section": "/packages/30/section_definitions/316",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_FORCE_STATE",
- "sub_section": "/packages/30/section_definitions/317",
- "repeats": true
- },
- {
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- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_LOCALIZATION",
- "sub_section": "/packages/30/section_definitions/318",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_MOLECULAR_STATES",
- "sub_section": "/packages/30/section_definitions/319",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_PCG_PARAMETER",
- "sub_section": "/packages/30/section_definitions/320",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_PROPERTY",
- "sub_section": "/packages/30/section_definitions/321",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_REORDER_LOCAL",
- "sub_section": "/packages/30/section_definitions/322",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_REORDER",
- "sub_section": "/packages/30/section_definitions/323",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT_ROTATION_PARAMETER",
- "sub_section": "/packages/30/section_definitions/324",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_DFT_NEWCODE_parameters",
+ "description": "The parameters for keyword NEWCODE.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 326,
+ "m_parent_index": 170,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_VDW_VDW_PARAMETERS",
- "description": "Parameters for empirical van der Waals correction schemes are set with the keyword. This requires the \\refkeyword{VDW CORRECTION} keyword to be set in the \\&CPMD section.\nFor Grimme's {\\bf DFT-D2} type (see below) an automatic assignment of the parameters\ncan be requested by putting {\\bf ALL DFT-D2} on the next line. Otherwise the number of\npairs {\\itshape NVDW} is read from the next line and followed by {\\itshape NVDW} lines\nof parameters: {\\itshape TYPE}, $\\alpha$, $\\beta$, $C_6^{\\alpha\\beta}$,\n$R_0^{\\alpha\\beta}$, and $d$ for each pair of atom types $\\alpha$ and $\\beta$, where\n$\\alpha$ and $\\beta$ are the indexes of pseudopotentials (and their associated groups\nof atoms) in the order they are listed in the \\&ATOMS section. For type {\\bf DFT-D2}\nonly $\\alpha$ and $\\beta$ are required. If the other parameters are ommited the\ninternal table of parameters is used. % Note: References to two papers by R. LeSar\nhave % been removed from this entry because Elstner's % damping function is quite\ndifferent from LeSars, % Elstner does not reference LeSar's work, % and LeSar's\ndamping function was adopted from % earlier work (ie., LeSar was not the first to %\nuse such corrections.) It does appear that % LeSar's function may be in the CPMD\nsource code, % but it is commented out. A presently implemented damped dispersion\nmodel, described by M. Elstner {\\itshape et al.}\\cite{Elstner}, having the same form\nas that constructed by Mooij {\\itshape et al.}\\cite{mooij:99}, is activated by\nspecifying {\\bf C6} as {\\itshape TYPE}. This model is expressed as % Elstner's\nDamping function: \\begin{equation} \\label{elstner-damping-function} %\\ref{elstner-\ndamping-function} E_{vdW} = \\sum_{ij}\n\\frac{C_6^{\\alpha\\beta}}{{R^{\\alpha\\beta}_{ij}}^6} \\left(1 - \\exp{ \\left[-d\n\\left(\\frac{R^{\\alpha\\beta}_{ij}}{R^{\\alpha\\beta}_0} \\right)^7 \\right]} \\right)^4.\n\\end{equation} A table of parameters appropriate for this particular model, using the\nPBE and BLYP functionals, is available \\cite{williams-vdw:06}. Alternatively Van der\nWaals correction according to Grimme can be used \\cite{Grimme06} by selecting\n{\\itshape TYPE} {\\bf DFT-D2}. \\begin{equation} E_{disp} = - s_6 \\sum_{i=1}^{N_{at} -1}\n\\sum_{j=i+1}^{N_{at}} \\frac{C_6^{ij}}{R_{ij}^6} f_{dmp} (R_{ij}) \\end{equation} The\nvalues of $C_6$ and $R_0$ are not specific that are used by this method are taken from\n\\cite{Grimme06} and stored internally (see above for details). Namely, all elements\nfrom H ($Z=1$) to Rn ($Z=86$) are available, whereas elements beyond Rn give by\ndefault a zero contribution. Note that the parameter $s_6$ depends on the functional\nused and has to be provided consistently with the DFT one chosen for the calculation.\nThe following line has to be added {S6GRIMME} and the type of functional is read from\nthe next line. One of the following labels has to be provided: {BP86, BLYP, B3LYP,\nPBE, TPSS, REVPBE, PBE0}. Note that Grimme vdW does not support other functionals.",
+ "name": "x_cpmd_section_input_DFT_OLDCODE",
+ "description": "see \\refkeyword{NEWCODE}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_VDW_VDW_PARAMETERS_options",
- "description": "The options given for keyword VDW_PARAMETERS.",
+ "name": "x_cpmd_input_DFT_OLDCODE_options",
+ "description": "The options given for keyword OLDCODE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279288,8 +277827,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_VDW_VDW_PARAMETERS_parameters",
- "description": "The parameters for keyword VDW_PARAMETERS.",
+ "name": "x_cpmd_input_DFT_OLDCODE_parameters",
+ "description": "The parameters for keyword OLDCODE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279300,17 +277839,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 327,
+ "m_parent_index": 171,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_VDW_WANNIER_CORRECTION",
- "description": "Between these opening and ending keywords, the partitioning of the system and the calculation procedure must be selected. Three implementatons are available for\npartitioning the system: (1) choosing a {\\it zlevel}, namely a z coordinate separating\nthe first fragment form the second (this is appropriate for cases where there are only\ntwo fragments such as, for instance two graphene layers or adsorption of molecules on\nsurfaces); in this case the keyword FRAGMENT ZLEVEL must be used. (2) give reference\nion and a cut-off radius around which WFCs are supposed to belong to the given atom\nor fragment; in this case the keyword FRAGMENT RADIUS must be used. (3) the system is\nsubdivided into fragments automatically detected by using predefined covalent bond\nradii. in this case the keyword FRAGMENT BOND must be used. This is also the default\nin case no specification is done. The syntax for the different options is: VERSION\niswitchvdw (method 1 \\cite{psil1} or 2 \\cite{psil2}) FRAGMENT ZLEVEL zlevel (in\na.u.) FRAGMENT RADIUS multifrag i radius(i) ... FRAGMENT BOND tollength\nDAMPING a6 RESTART WANNIER ENERGY MONOMER enmonomer TOLERANCE WANNIER tolwann\nTOLERANCE REFERENCE tolref CHANGE BONDS nboadwf i j $\\pm$ 1 CELL nxvdw nyvdw\nnzvdw PRINT $[$INFO,FRAGMENT,C6,FORCES$]$ Note that the total number of WFCs in your\nsystem depends on the spin description you use (1 for LSD, 2 for LDA). The coefficient\na6 is the smoothing parameter and the reference total energy intended as a sum of all\nthe total energies of your fragments (e.g. the ETOT you get by a standard calculation\nnot including vdW corrections). For a6 the suggested parameter is 20.0 \\cite{molphy}.\nNote that the two possible vdW options, EMPIRICAL CORRECTION and WANNIER CORRECTION\nare mutually exclusive.",
+ "name": "x_cpmd_section_input_DFT_REFUNCT",
+ "description": "Use a special reference functional in a calculation. This option is not active.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_VDW_WANNIER_CORRECTION_options",
- "description": "The options given for keyword WANNIER_CORRECTION.",
+ "name": "x_cpmd_input_DFT_REFUNCT_options",
+ "description": "The options given for keyword REFUNCT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279321,8 +277860,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_VDW_WANNIER_CORRECTION_parameters",
- "description": "The parameters for keyword WANNIER_CORRECTION.",
+ "name": "x_cpmd_input_DFT_REFUNCT_parameters",
+ "description": "The parameters for keyword REFUNCT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279333,249 +277872,255 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 328,
+ "m_parent_index": 172,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input_VDW",
- "description": "Empirical van der Waals correction or van der Waals interaction based on Wannier functions",
+ "name": "x_cpmd_section_input_DFT_SLATER",
+ "description": "The $\\alpha$ value for the Slater exchange functional~\\cite{Slater51} is read from the next line. With NO the exchange functional is switched off. Default is a value of 2/3.\nThis option together with no correlation functional, allows for $X\\alpha$ theory.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_VDW_default_keyword",
- "description": "The parameters that are present in the section VDW even without a keyword.",
+ "name": "x_cpmd_input_DFT_SLATER_options",
+ "description": "The options given for keyword SLATER.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_DFT_SLATER_parameters",
+ "description": "The parameters for keyword SLATER.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 173,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_DFT_SMOOTH",
+ "description": "A smoothening function is applied to the density~\\cite{Laasonen93}. The function is of the Fermi type. \\[ f(G) = \\frac{1}{% \\displaystyle{1 + e^{\\frac{\\scriptstyle{G -\nG_{\\scriptstyle cut}}} {\\scriptstyle\\Delta}}}} \\] G is the wavevector, $G_{cut} =\n\\alpha\\,G_{max}$ and $\\Delta = \\beta\\,G_{max}$. Values for $\\alpha$ and $\\beta$ have\nto be given on the next line.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_VDW_VDW_PARAMETERS",
- "sub_section": "/packages/30/section_definitions/326",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_DFT_SMOOTH_options",
+ "description": "The options given for keyword SMOOTH.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_VDW_WANNIER_CORRECTION",
- "sub_section": "/packages/30/section_definitions/327",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_DFT_SMOOTH_parameters",
+ "description": "The parameters for keyword SMOOTH.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 329,
+ "m_parent_index": 174,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_input",
- "description": "Contains the CPMD input file contents.",
+ "name": "x_cpmd_section_input_DFT",
+ "description": "Exchange and correlation functional and related parameters.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_DFT_default_keyword",
+ "description": "The parameters that are present in the section DFT even without a keyword.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_ATOMS",
- "sub_section": "/packages/30/section_definitions/7",
+ "name": "x_cpmd_section_input_DFT_ACM0",
+ "sub_section": "/packages/32/section_definitions/158",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_BASIS",
- "sub_section": "/packages/30/section_definitions/8",
+ "name": "x_cpmd_section_input_DFT_ACM1",
+ "sub_section": "/packages/32/section_definitions/159",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CLASSIC",
- "sub_section": "/packages/30/section_definitions/13",
+ "name": "x_cpmd_section_input_DFT_ACM3",
+ "sub_section": "/packages/32/section_definitions/160",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD",
- "sub_section": "/packages/30/section_definitions/157",
+ "name": "x_cpmd_section_input_DFT_BECKE_BETA",
+ "sub_section": "/packages/32/section_definitions/161",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_DFT",
- "sub_section": "/packages/30/section_definitions/174",
+ "name": "x_cpmd_section_input_DFT_EXCHANGE_CORRELATION_TABLE",
+ "sub_section": "/packages/32/section_definitions/162",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_EXTE",
- "sub_section": "/packages/30/section_definitions/175",
+ "name": "x_cpmd_section_input_DFT_FUNCTIONAL",
+ "sub_section": "/packages/32/section_definitions/163",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_HARDNESS",
- "sub_section": "/packages/30/section_definitions/179",
+ "name": "x_cpmd_section_input_DFT_GRADIENT_CORRECTION",
+ "sub_section": "/packages/32/section_definitions/164",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_INFO",
- "sub_section": "/packages/30/section_definitions/180",
+ "name": "x_cpmd_section_input_DFT_HARTREE",
+ "sub_section": "/packages/32/section_definitions/165",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_LINRES",
- "sub_section": "/packages/30/section_definitions/188",
+ "name": "x_cpmd_section_input_DFT_HFX_SCREENING",
+ "sub_section": "/packages/32/section_definitions/166",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PATH",
- "sub_section": "/packages/30/section_definitions/195",
+ "name": "x_cpmd_section_input_DFT_LDA_CORRELATION",
+ "sub_section": "/packages/32/section_definitions/167",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD",
- "sub_section": "/packages/30/section_definitions/209",
+ "name": "x_cpmd_section_input_DFT_LR_KERNEL",
+ "sub_section": "/packages/32/section_definitions/168",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PROP",
- "sub_section": "/packages/30/section_definitions/227",
+ "name": "x_cpmd_section_input_DFT_NEWCODE",
+ "sub_section": "/packages/32/section_definitions/169",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 12,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PTDDFT",
- "sub_section": "/packages/30/section_definitions/231",
+ "name": "x_cpmd_section_input_DFT_OLDCODE",
+ "sub_section": "/packages/32/section_definitions/170",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 13,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM",
- "sub_section": "/packages/30/section_definitions/254",
+ "name": "x_cpmd_section_input_DFT_REFUNCT",
+ "sub_section": "/packages/32/section_definitions/171",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 14,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_RESP",
- "sub_section": "/packages/30/section_definitions/271",
+ "name": "x_cpmd_section_input_DFT_SLATER",
+ "sub_section": "/packages/32/section_definitions/172",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 15,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_SYSTEM",
- "sub_section": "/packages/30/section_definitions/313",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 16,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_TDDFT",
- "sub_section": "/packages/30/section_definitions/325",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_VDW",
- "sub_section": "/packages/30/section_definitions/328",
+ "name": "x_cpmd_section_input_DFT_SMOOTH",
+ "sub_section": "/packages/32/section_definitions/173",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 330,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input",
- "sub_section": "/packages/30/section_definitions/329",
- "repeats": true
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 31,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.cpmd.metainfo.cpmd_general",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 175,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_start_information",
- "description": "Contains information about the starting conditions for this run",
+ "name": "x_cpmd_section_input_EXTE",
+ "description": "External field definition for EGO QM/MM interface",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_start_datetime",
- "description": "CPMD run start time and date",
+ "name": "x_cpmd_input_EXTE_default_keyword",
+ "description": "The parameters that are present in the section EXTE even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 176,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_HARDNESS_DIAGONAL",
+ "description": "Not documented",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_filename",
- "description": "CPMD input file name.",
+ "name": "x_cpmd_input_HARDNESS_DIAGONAL_options",
+ "description": "The options given for keyword DIAGONAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279584,34 +278129,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_compilation_date",
- "description": "CPMD compilation date.",
+ "name": "x_cpmd_input_HARDNESS_DIAGONAL_parameters",
+ "description": "The parameters for keyword DIAGONAL.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_process_id",
- "description": "The process id for this calculation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 177,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_HARDNESS_ORBITALS",
+ "description": "Specify the number of orbitals to be used in a hardness calculation on the next line.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_run_user_name",
- "description": "The user who launched this calculation.",
+ "name": "x_cpmd_input_HARDNESS_ORBITALS_options",
+ "description": "The options given for keyword ORBITALS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279620,10 +278162,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_run_host_name",
- "description": "The host on which this calculation was made on.",
+ "name": "x_cpmd_input_HARDNESS_ORBITALS_parameters",
+ "description": "The parameters for keyword ORBITALS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279634,20 +278176,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 178,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_run_type_information",
- "description": "Contains information about the run type.",
+ "name": "x_cpmd_section_input_HARDNESS_REFATOM",
+ "description": "Specify the reference atom to be used in a hardness calculation on the next line. This option is to be used together with the \\refkeyword{ORBITALS} and\n\\refkeyword{LOCALIZE}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_time_step_ions",
- "description": "The time step for ions.",
+ "name": "x_cpmd_input_HARDNESS_REFATOM_options",
+ "description": "The options given for keyword REFATOM.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -279655,151 +278197,130 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_time_step_electrons",
- "description": "The time step for electrons.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_method",
- "description": "The geometry optimization method.",
+ "name": "x_cpmd_input_HARDNESS_REFATOM_parameters",
+ "description": "The parameters for keyword REFATOM.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_max_steps",
- "description": "The maximum number of steps requested. In MD, this is the number of MD steps, in\nsingle point calculations this is the number of scf cycles, in geometry\noptimization this is the number of optimization steps.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 179,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_HARDNESS",
+ "description": "Input for HARDNESS calculations",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_ion_temperature_control",
- "description": "The temperature control method for ion dynamics.",
+ "name": "x_cpmd_input_HARDNESS_default_keyword",
+ "description": "The parameters that are present in the section HARDNESS even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_xc_information",
- "description": "Contains information about the exchange-correlation functional."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_system_information",
- "description": "Contains information about the system."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_pseudopotential_information",
- "description": "Contains information about the pseudopotentials."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_atom_kinds",
- "description": "Contains information about the atomic kinds present in the calculation.",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_atom_kind",
- "sub_section": "/packages/31/section_definitions/6",
+ "name": "x_cpmd_section_input_HARDNESS_DIAGONAL",
+ "sub_section": "/packages/32/section_definitions/176",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_HARDNESS_ORBITALS",
+ "sub_section": "/packages/32/section_definitions/177",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_HARDNESS_REFATOM",
+ "sub_section": "/packages/32/section_definitions/178",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 180,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_atom_kind",
- "description": "Contains information about one atomic kind.",
+ "name": "x_cpmd_section_input_INFO",
+ "description": "A place to put comments about the job.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_atom_kind_label",
- "description": "The label of the atomic kind.",
+ "name": "x_cpmd_input_INFO_default_keyword",
+ "description": "The parameters that are present in the section INFO even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_atom_kind_mass",
- "description": "The mass of the atomic kind.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 181,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES_DIFF_FORMULA",
+ "description": "Number of points used in finite difference formula for second derivatives of exchange --correlation functionals. Default is two point central differences.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_atom_kind_raggio",
- "description": "The width of the ionic charge distribution (RAGGIO) of the atomic kind.",
+ "name": "x_cpmd_input_LINRES_DIFF_FORMULA_options",
+ "description": "The options given for keyword DIFF_FORMULA.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_atom_kind_nlcc",
- "description": "The nonlinear core correction (NLCC) of the atomic kind.",
+ "name": "x_cpmd_input_LINRES_DIFF_FORMULA_parameters",
+ "description": "The parameters for keyword DIFF_FORMULA.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 182,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES_GAUGE",
+ "description": "Gauge of the linear-response wavefunctions. Default is the parallel-transport gauge (PARA) for closed-shell calculations and a sensible combination of the parallel-\ntransport gauge and the full-rotation gauge (GEN) for all other cases. The full-\nrotation gauge can be enforced for all states by selecting ALL. See \\cite{lsets}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_atom_kind_pseudopotential_l",
- "description": "The angular part of the pseudopotential for the atomic kind.",
+ "name": "x_cpmd_input_LINRES_GAUGE_options",
+ "description": "The options given for keyword GAUGE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279808,10 +278329,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_atom_kind_pseudopotential_type",
- "description": "The type of the pseudopotential for the atomic kind.",
+ "name": "x_cpmd_input_LINRES_GAUGE_parameters",
+ "description": "The parameters for keyword GAUGE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279822,17 +278343,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
+ "m_parent_index": 183,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_supercell",
- "description": "Contains information about the supercell.",
+ "name": "x_cpmd_section_input_LINRES_HTHRS",
+ "description": "Threshold for Hessian in preconditioner for linear response optimizations. Default is 0.5.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_cell_symmetry",
- "description": "The symmetry of the cell.",
+ "name": "x_cpmd_input_LINRES_HTHRS_options",
+ "description": "The options given for keyword HTHRS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279843,46 +278364,62 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_cell_lattice_constant",
- "description": "The cell lattice constant.",
+ "name": "x_cpmd_input_LINRES_HTHRS_parameters",
+ "description": "The parameters for keyword HTHRS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 184,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES_OPTIMIZER",
+ "description": "Optimizer to be used for linear response equations. Default is ``AUTO'' which will first use PCG, then switch to DIIS and finally switch to DIIS with full storage and\nstate dependent preconditioner. \\refkeyword{THAUTO} sets the two tolerances for when\nto do the switch.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_cell_volume",
- "description": "The cell volume.",
+ "name": "x_cpmd_input_LINRES_OPTIMIZER_options",
+ "description": "The options given for keyword OPTIMIZER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_cell_dimension",
- "description": "The cell dimension.",
+ "name": "x_cpmd_input_LINRES_OPTIMIZER_parameters",
+ "description": "The parameters for keyword OPTIMIZER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 185,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES_STEPLENGTH",
+ "description": "Step length for steepest descent and preconditioned conjugate gradient methods used in linear response calculations. Default is 0.1.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_lattice_vector_A1",
- "description": "Lattice vector A1",
+ "name": "x_cpmd_input_LINRES_STEPLENGTH_options",
+ "description": "The options given for keyword STEPLENGTH.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279891,22 +278428,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_lattice_vector_A2",
- "description": "Lattice vector A2",
+ "name": "x_cpmd_input_LINRES_STEPLENGTH_parameters",
+ "description": "The parameters for keyword STEPLENGTH.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 186,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES_THAUTO",
+ "description": "The two values read from the next line control the switch to different optimizers for an automatic selection of optimizers during a linear response calculation. This also\napplies to the Z-vector optimization for TDDFT forces. The first value is the\nthreshold for switching from conjugate gradients to DIIS (with compressed storage and\naverged preconditioner, subspace size defined with \\refkeyword{ODIIS}). The second\nvalue is the threshold for switching to DIIS with full storage and state dependent\npreconditioner. See also \\refkeyword{ZDIIS} for specification of the subspace size.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_lattice_vector_A3",
- "description": "Lattice vector A3",
+ "name": "x_cpmd_input_LINRES_THAUTO_options",
+ "description": "The options given for keyword THAUTO.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279915,22 +278461,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_reciprocal_lattice_vector_B1",
- "description": "Reciprocal lattice vector B1",
+ "name": "x_cpmd_input_LINRES_THAUTO_parameters",
+ "description": "The parameters for keyword THAUTO.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 187,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES_ZDIIS",
+ "description": "The subspace size for the optimizer is read from the next line.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_reciprocal_lattice_vector_B2",
- "description": "Reciprocal lattice vector B2",
+ "name": "x_cpmd_input_LINRES_ZDIIS_options",
+ "description": "The options given for keyword ZDIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -279939,118 +278494,113 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_reciprocal_lattice_vector_B3",
- "description": "Reciprocal lattice vector B3",
+ "name": "x_cpmd_input_LINRES_ZDIIS_parameters",
+ "description": "The parameters for keyword ZDIIS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 188,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_LINRES",
+ "description": "General input for HARDNESS and TDDFT calculations",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_real_space_mesh",
- "description": "Number of points in the real space mesh.",
+ "name": "x_cpmd_input_LINRES_default_keyword",
+ "description": "The parameters that are present in the section LINRES even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES_DIFF_FORMULA",
+ "sub_section": "/packages/32/section_definitions/181",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_wave_function_cutoff",
- "description": "Place wave cutoff energy for wave function.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES_GAUGE",
+ "sub_section": "/packages/32/section_definitions/182",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_density_cutoff",
- "description": "Place wave cutoff energy for density.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES_HTHRS",
+ "sub_section": "/packages/32/section_definitions/183",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_number_of_planewaves_density",
- "description": "Number of plane waves for density cutoff.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES_OPTIMIZER",
+ "sub_section": "/packages/32/section_definitions/184",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_number_of_planewaves_wave_function",
- "description": "Number of plane waves for wave_function cutoff.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_wave_function_initialization",
- "description": "Contains information about the wave function initialization"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_scf",
- "description": "Contains information about self-consistent field calculation",
- "sub_sections": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES_STEPLENGTH",
+ "sub_section": "/packages/32/section_definitions/185",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_scf_iteration",
- "sub_section": "/packages/31/section_definitions/10",
+ "name": "x_cpmd_section_input_LINRES_THAUTO",
+ "sub_section": "/packages/32/section_definitions/186",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES_ZDIIS",
+ "sub_section": "/packages/32/section_definitions/187",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
+ "m_parent_index": 189,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_scf_iteration",
- "description": "Contains information about the self-consistent field iteration within a wavefunction optimization.",
+ "name": "x_cpmd_section_input_PATH_ALPHA",
+ "description": "Smoothing parameter for iterating the string (see \\cite{Eijnden06}). \\textbf{Default} value is \\defaultvalue{0.2}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_scf_nfi",
- "description": "The scf step number (NFI).",
+ "name": "x_cpmd_input_PATH_ALPHA_options",
+ "description": "The options given for keyword ALPHA.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -280058,59 +278608,77 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_scf_gemax",
- "description": "Largest off-diagonal component (GEMAX) during SCF step.",
+ "name": "x_cpmd_input_PATH_ALPHA_parameters",
+ "description": "The parameters for keyword ALPHA.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 190,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PATH_FACTOR",
+ "description": "Step for propagating string (see \\cite{Eijnden06}). \\textbf{Default} value is \\defaultvalue{1.0}",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_scf_cnorm",
- "description": "Average of the off-diagonal components (CNORM) during SCF step.",
+ "name": "x_cpmd_input_PATH_FACTOR_options",
+ "description": "The options given for keyword FACTOR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_scf_etot",
- "description": "The total energy (ETOT) during SCF step.",
+ "name": "x_cpmd_input_PATH_FACTOR_parameters",
+ "description": "The parameters for keyword FACTOR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 191,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PATH_NEQUI",
+ "description": "Number of equilibration steps discarded to calculate the mean force.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_scf_detot",
- "description": "The difference in total energy to the previous SCF energy (DETOT).",
+ "name": "x_cpmd_input_PATH_NEQUI_options",
+ "description": "The options given for keyword NEQUI.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_scf_tcpu",
- "description": "The CPU time used during SCF step (TCPU).",
+ "name": "x_cpmd_input_PATH_NEQUI_parameters",
+ "description": "The parameters for keyword NEQUI.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -280118,27 +278686,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_final_results",
- "description": "The final results after a single point calculation."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
+ "m_parent_index": 192,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_geo_opt_initialization",
- "description": "Geometry optimization initialization information.",
+ "name": "x_cpmd_section_input_PATH_NLOOP",
+ "description": "Maximum number of string searches for Mean Free Energy Path searches.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_total_number_of_molecular_structures",
- "description": "Total number of molecular structures.",
+ "name": "x_cpmd_input_PATH_NLOOP_options",
+ "description": "The options given for keyword NLOOP.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -280146,41 +278707,44 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_initialized_positions",
- "description": "The initialized positions for geometry optimization. The ith row corresponds to\nthe position for atom number i.",
+ "name": "x_cpmd_input_PATH_NLOOP_parameters",
+ "description": "The parameters for keyword NLOOP.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_atoms",
- 3
- ]
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 193,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PATH_NPREVIOUS",
+ "description": "String index to restart from. Note that this is just for numbering files, the initial path in collective variables for the search is always {\\em string.inp}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_initialized_forces",
- "description": "The initialized forces for geometry optimization. The ith row corresponds to the\nforce for atom number i.",
+ "name": "x_cpmd_input_PATH_NPREVIOUS_options",
+ "description": "The options given for keyword NPREVIOUS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_atoms",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_initialization_time",
- "description": "Time for initialization.",
+ "name": "x_cpmd_input_PATH_NPREVIOUS_parameters",
+ "description": "The parameters for keyword NPREVIOUS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -280188,165 +278752,124 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
+ "m_parent_index": 194,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_geo_opt_step",
- "description": "Contains information for a single geometry optimization step.",
+ "name": "x_cpmd_section_input_PATH_REPLICA_NUMBER",
+ "description": "Number of replicas along the string.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_positions",
- "description": "The positions from a geometry optimization step. The ith row corresponds to the\nposition for atom number i.",
+ "name": "x_cpmd_input_PATH_REPLICA_NUMBER_options",
+ "description": "The options given for keyword REPLICA_NUMBER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_atoms",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_forces",
- "description": "The forces from a geometry optimization step. The ith row corresponds to the force\nfor atom number i.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_atoms",
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_total_number_of_scf_steps",
- "description": "Total number of SCF steps at the end of this geometry optimization step.",
+ "name": "x_cpmd_input_PATH_REPLICA_NUMBER_parameters",
+ "description": "The parameters for keyword REPLICA_NUMBER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 195,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PATH",
+ "description": "Mean free energy path calculation (MFEP)",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_number",
- "description": "Geometry optimization step number.",
+ "name": "x_cpmd_input_PATH_default_keyword",
+ "description": "The parameters that are present in the section PATH even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_gnmax",
- "description": "The largest absolute component of the force on any atom (GNMAX).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PATH_ALPHA",
+ "sub_section": "/packages/32/section_definitions/189",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_gnorm",
- "description": "Average force on the atoms (GNORM).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PATH_FACTOR",
+ "sub_section": "/packages/32/section_definitions/190",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_cnstr",
- "description": "The largest absolute component of a constraint force on the atoms (CNSTR).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PATH_NEQUI",
+ "sub_section": "/packages/32/section_definitions/191",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_etot",
- "description": "The total energy at the end of a geometry optimization step (ETOT).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PATH_NLOOP",
+ "sub_section": "/packages/32/section_definitions/192",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_detot",
- "description": "The difference in total energy to the previous geometry optimization step (DETOT).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PATH_NPREVIOUS",
+ "sub_section": "/packages/32/section_definitions/193",
+ "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_step_tcpu",
- "description": "The CPU time used during geometry optimization step (TCPU).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- }
- ],
- "sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_geo_opt_scf_iteration",
- "sub_section": "/packages/31/section_definitions/14",
+ "name": "x_cpmd_section_input_PATH_REPLICA_NUMBER",
+ "sub_section": "/packages/32/section_definitions/194",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
+ "m_parent_index": 196,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_geo_opt_scf_iteration",
- "description": "Contains information about the self-consistent field iteration within a geometry optimization step.",
+ "name": "x_cpmd_section_input_PIMD_CENTROID_DYNAMICS",
+ "description": "Adiabatic centroid molecular dynamics, see Ref.~\\cite{Cao93,Martyna96,aicmd} for theory and details of our implementation, which yields quasiclassical dynamics of the\nnuclear centroids at a specified temperature of the non--centroid modes. This keyword\nmakes only sense if used in conjunction with the normal mode propagator via the\nkeyword NORMAL MODES {\\em and} FACSTAGE~$>1.0$ {\\em and} WMASS~$=1.0$. The centroid\nadiabaticity control parameter FACSTAGE, which makes the non-centroid modes\nartificially fast in order to sample adiabatically the quantum fluctuations, has to be\nchosen carefully; note that FACSTAGE~$= 1/\\gamma$ as introduced in Ref.~\\cite{aicmd}\nin eq.~(2.51).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_scf_nfi",
- "description": "The scf step number (NFI) within geometry optimization step.",
+ "name": "x_cpmd_input_PIMD_CENTROID_DYNAMICS_options",
+ "description": "The options given for keyword CENTROID_DYNAMICS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -280354,59 +278877,77 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_scf_gemax",
- "description": "Largest off-diagonal component (GEMAX) during SCF step within geometry\noptimization step.",
+ "name": "x_cpmd_input_PIMD_CENTROID_DYNAMICS_parameters",
+ "description": "The parameters for keyword CENTROID_DYNAMICS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 197,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_CLASSICAL_TEST",
+ "description": "Test option to reduce the path integral branch to the classical code for the special case $P=1$ in order to allow for a one-to-one comparison to a run using the standard\nbranch of CPMD. It works only with primitive propagator, i.e.\\ not together with\nNORMAL MODES, STAGING and/or \\refkeyword{DEBROGLIE} CENTROID.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_scf_cnorm",
- "description": "Average of the off-diagonal components (CNORM) during SCF step within geometry\noptimization step.",
+ "name": "x_cpmd_input_PIMD_CLASSICAL_TEST_options",
+ "description": "The options given for keyword CLASSICAL_TEST.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_scf_etot",
- "description": "The total energy (ETOT) during SCF step within geometry optimization step.",
+ "name": "x_cpmd_input_PIMD_CLASSICAL_TEST_parameters",
+ "description": "The parameters for keyword CLASSICAL_TEST.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 198,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_DEBROGLIE",
+ "description": "An initial configuration assuming quantum free particle behavior is generated for each individual atom according to its physical mass at the temperature given in Kelvin on\nthe following input line.\n\nUsing DEBROGLIE each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END section\nserves as the starting point for a Gaussian L\\'evy walk of length $P$ in three\ndimensions, see e.g.\\ Ref.~\\cite{Fosdick66}.\n\nUsing DEBROGLIE CENTROID each nuclear position obtained from the \\&ATOMS \\ldots\\ \\&END\nsection serves as the centroid (center of geometry) for obtaining the centroid (center\nof geometry) for obtaining the $P$ normal modes in three dimensions, see e.g.\\\nRef.~\\cite{Tuckerman96}.\n\nThis option does only specify the generation of the initial configuration if\nINITIALIZATION and GENERATE REPLICAS are active.\n\nDefault is DEBROGLIE CENTROID and 500~Kelvin.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_scf_detot",
- "description": "The difference in total energy to the previous SCF energy (DETOT) within geometry\noptimization step.",
+ "name": "x_cpmd_input_PIMD_DEBROGLIE_options",
+ "description": "The options given for keyword DEBROGLIE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_geo_opt_scf_tcpu",
- "description": "The CPU time used during SCF step (TCPU) within geometry optimization step.",
+ "name": "x_cpmd_input_PIMD_DEBROGLIE_parameters",
+ "description": "The parameters for keyword DEBROGLIE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -280414,27 +278955,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_md_initialization",
- "description": "Molecular dynamics initialization information."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
+ "m_parent_index": 199,
"m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_md_averaged_quantities",
- "description": "Averaged quantities from a MD calculation.",
+ "name": "x_cpmd_section_input_PIMD_FACMASS",
+ "description": "Obtain the fictitious nuclear masses $M_I^\\prime$ within path integral molecular dynamics from the real physical atomic masses $M_I$ (as tabulated in the DATA ATWT /\n\\ldots / statement in atoms.F) by {\\em multiplying} them with the dimensionless\nfactor WMASS that is read from the following line; if the NORMAL MODES or STAGING\npropagator is used obtain $M_I^{\\prime (s)}= \\mbox{WMASS} \\cdot M_I^{(s)}$ for {\\em\nall} replicas $s=1, \\dots , P$; see e.g. Ref.~\\cite{aicmd} eq.~(2.37) for\nnomenclature. \\textbf{Default} value of WMASS is \\defaultvalue{1.0}",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_electron_kinetic_energy_mean",
- "description": "The mean electron kinetic energy.",
+ "name": "x_cpmd_input_PIMD_FACMASS_options",
+ "description": "The options given for keyword FACMASS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -280442,423 +278976,456 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_electron_kinetic_energy_std",
- "description": "The standard deviation of electron kinetic energy.",
+ "name": "x_cpmd_input_PIMD_FACMASS_parameters",
+ "description": "The parameters for keyword FACMASS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 200,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_GENERATE_REPLICAS",
+ "description": "Generate quantum free particle replicas from scratch given a classical input configuration according to the keyword \\refkeyword{DEBROGLIE} specification.\n\nThis is the default if \\refkeyword{INITIALIZATION} is active.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_ionic_temperature_mean",
- "description": "The mean ionic temperature.",
+ "name": "x_cpmd_input_PIMD_GENERATE_REPLICAS_options",
+ "description": "The options given for keyword GENERATE_REPLICAS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_ionic_temperature_std",
- "description": "The standard deviation of ionic temperature.",
+ "name": "x_cpmd_input_PIMD_GENERATE_REPLICAS_parameters",
+ "description": "The parameters for keyword GENERATE_REPLICAS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 201,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_INITIALIZATION",
+ "description": "Provide an initial configuration for all replicas as specified either by \\refkeyword{GENERATE REPLICAS} or by \\refkeyword{READ REPLICAS}.\n\nThis option is automatically activated if \\refkeyword{RESTART} COORDINATES is not\nspecified.\n\nIt is defaulted to GENERATE REPLICAS together with \\refkeyword{DEBROGLIE} CENTROID and\na temperature of 500~Kelvin.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_density_functional_energy_mean",
- "description": "The mean density functional energy.",
+ "name": "x_cpmd_input_PIMD_INITIALIZATION_options",
+ "description": "The options given for keyword INITIALIZATION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_density_functional_energy_std",
- "description": "The standard deviation of density functional energy.",
+ "name": "x_cpmd_input_PIMD_INITIALIZATION_parameters",
+ "description": "The parameters for keyword INITIALIZATION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 202,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_NORMAL_MODES",
+ "description": "Use the normal mode representation~\\cite{Tuckerman96} of the path integral propagator. It is possible to impose a mass disparity between centroid and non--centroid\ncoordinates by dividing the fictitious masses of only the {\\em non}--centroid $s=2,\n\\dots ,P$ replicas by the adiabaticity control factor FACSTAGE. This dimensionless\nfactor {\\em must always} be specified in the following line. Note: the eigen--{\\em\nfrequencies} of the $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see\nRef.~\\cite{Martyna96}(b). Using FACSTAGE~$\\not= 1.0$ makes only sense in conjunction\nwith CENTROID DYNAMICS where WMASS=1.0 has to be used as well.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_classical_energy_mean",
- "description": "The mean classical energy.",
+ "name": "x_cpmd_input_PIMD_NORMAL_MODES_options",
+ "description": "The options given for keyword NORMAL_MODES.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_classical_energy_std",
- "description": "The standard deviation of classical energy.",
+ "name": "x_cpmd_input_PIMD_NORMAL_MODES_parameters",
+ "description": "The parameters for keyword NORMAL_MODES.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 203,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_OUTPUT",
+ "description": "Output files for each processor, processor group, or only grandparent. Default is PARENT to standard output file (Note: some information such as messages for\ncorrect reading~/ writing of restart files is lost); GROUPS and ALL write to the files\nOUTPUT\\_$n$ where $n$ is the group and bead number, respectively.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_conserved_energy_mean",
- "description": "The mean conserved energy.",
+ "name": "x_cpmd_input_PIMD_OUTPUT_options",
+ "description": "The options given for keyword OUTPUT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_conserved_energy_std",
- "description": "The standard deviation of conserved energy.",
+ "name": "x_cpmd_input_PIMD_OUTPUT_parameters",
+ "description": "The parameters for keyword OUTPUT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 204,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_PRINT_LEVEL",
+ "description": "The detail of printing information is read as an integer number from the next line. Currently there is only minimal output for $<5$ and maximal output for $\\geq 5$.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_nose_energy_electrons_mean",
- "description": "The mean Nos\u00e9 energy for electrons.",
+ "name": "x_cpmd_input_PIMD_PRINT_LEVEL_options",
+ "description": "The options given for keyword PRINT_LEVEL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_nose_energy_electrons_std",
- "description": "The standard deviation of Nos\u00e9 energy for elctrons.",
+ "name": "x_cpmd_input_PIMD_PRINT_LEVEL_parameters",
+ "description": "The parameters for keyword PRINT_LEVEL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 205,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_PROCESSOR_GROUPS",
+ "description": "% This is only needed for {\\em fine}--tuning load balancing in case of path integral runs {\\em iff} two level parallelization is used. The default optimizes the combined\nload balancing of the parallelization over replicas and g--vectors. The default load\ndistribution is usually optimal. Separate the total number of processors into a\ncertain number of processor groups that is read from the following line; only 2$^N$ =\n2, 4, 8, 16, $\\dots$ groups are allowed and the maximum number of groups is the number\nof replicas. Every processor group is headed by one PARENT and has several CHILDREN\nthat work together on a single replica at one time; the processor groups work\nsequentially on replicas if there is more than one replica assigned to one processor\ngroup.\n\nNote: if the resulting number of processor groups is much smaller than the number of\nreplicas (which occurs in ``odd'' cases) specifying the number of processor groups to\nbe equal to the number of replicas might be more efficient.\n\nThis keyword is only active in parallel mode.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_nose_energy_ions_mean",
- "description": "The mean Nos\u00e9 energy for ions.",
+ "name": "x_cpmd_input_PIMD_PROCESSOR_GROUPS_options",
+ "description": "The options given for keyword PROCESSOR_GROUPS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_nose_energy_ions_std",
- "description": "The standard deviation of Nos\u00e9 energy for ions.",
+ "name": "x_cpmd_input_PIMD_PROCESSOR_GROUPS_parameters",
+ "description": "The parameters for keyword PROCESSOR_GROUPS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 206,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_READ_REPLICAS",
+ "description": "Read all $P$ replicas from a file with a name to be specified in the following line, for the input format see subroutine rreadf.F.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_constraints_energy_mean",
- "description": "The mean constrains energy.",
+ "name": "x_cpmd_input_PIMD_READ_REPLICAS_options",
+ "description": "The options given for keyword READ_REPLICAS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_constraints_energy_std",
- "description": "The standard deviation of constraints energy.",
+ "name": "x_cpmd_input_PIMD_READ_REPLICAS_parameters",
+ "description": "The parameters for keyword READ_REPLICAS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 207,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_STAGING",
+ "description": "Use the staging representation~\\cite{Tuckerman96} of the path integral propagator. It is possible to impose a mass disparity between centroid and non--centroid coordinates\nby dividing the fictitous masses of only the {\\em non}--centroid $s=2, \\dots ,P$\nreplicas by the adiabaticity control factor FACSTAGE. This dimensionless factor {\\em\nmust always} be specified in the following line. Note: the eigen--{\\em frequencies} of\nthe $s>1$ replicas are changed by only $\\sqrt{\\mbox{FACSTAGE}}$, see\nRef.~\\cite{Martyna96}(b). Note: using FACSTAGE~$\\not= 1.0$ essentially makes no sense\nwithin the STAGING scheme, but see its use within CENTROID DYNAMICS and NORMAL MODES.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_restraints_energy_mean",
- "description": "The mean restraints energy.",
+ "name": "x_cpmd_input_PIMD_STAGING_options",
+ "description": "The options given for keyword STAGING.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_restraints_energy_std",
- "description": "The standard deviation of restraints energy.",
+ "name": "x_cpmd_input_PIMD_STAGING_parameters",
+ "description": "The parameters for keyword STAGING.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 208,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD_TROTTER_DIMENSION",
+ "description": "The Trotter number $P$, i.e. the number of ``replicas'', ``beads'', or ``imaginary time slices'' which are used in order to discretize the Feynman--Kac path integral of\nthe nuclei, is read from the next line. If NORMAL MODES or STAGING is not activated\nthe path integral is discretized in cartesian coordinates in real space (so--called\n``primitive coordinates''). A discussion about controlling discretization errors and\non estimating $P$ in advance is given in Ref.~\\cite{knoll-marx-00}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_ion_displacement_mean",
- "description": "The mean ion displacement.",
+ "name": "x_cpmd_input_PIMD_TROTTER_DIMENSION_options",
+ "description": "The options given for keyword TROTTER_DIMENSION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_ion_displacement_std",
- "description": "The standard deviation of ion displacement.",
+ "name": "x_cpmd_input_PIMD_TROTTER_DIMENSION_parameters",
+ "description": "The parameters for keyword TROTTER_DIMENSION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 209,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PIMD",
+ "description": "Path integral molecular dynamics (PIMD)",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_cpu_time_mean",
- "description": "The mean cpu time.",
+ "name": "x_cpmd_input_PIMD_default_keyword",
+ "description": "The parameters that are present in the section PIMD even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_timing",
- "description": "Contains information about the timings."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
- "m_parent_sub_section": "section_definitions",
- "name": "x_cpmd_section_end_information",
- "description": "Contains information printed at the end of a calculation."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
],
- "extends_base_section": true,
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_start_information",
- "sub_section": "/packages/31/section_definitions/0",
+ "name": "x_cpmd_section_input_PIMD_CENTROID_DYNAMICS",
+ "sub_section": "/packages/32/section_definitions/196",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
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"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_run_type_information",
- "sub_section": "/packages/31/section_definitions/1",
+ "name": "x_cpmd_section_input_PIMD_CLASSICAL_TEST",
+ "sub_section": "/packages/32/section_definitions/197",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
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"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_system_information",
- "sub_section": "/packages/31/section_definitions/3",
+ "name": "x_cpmd_section_input_PIMD_DEBROGLIE",
+ "sub_section": "/packages/32/section_definitions/198",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
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"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_wave_function_initialization",
- "sub_section": "/packages/31/section_definitions/8",
+ "name": "x_cpmd_section_input_PIMD_FACMASS",
+ "sub_section": "/packages/32/section_definitions/199",
"repeats": true
},
{
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"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_md_initialization",
- "sub_section": "/packages/31/section_definitions/15",
+ "name": "x_cpmd_section_input_PIMD_GENERATE_REPLICAS",
+ "sub_section": "/packages/32/section_definitions/200",
"repeats": true
},
{
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"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_md_averaged_quantities",
- "sub_section": "/packages/31/section_definitions/16",
+ "name": "x_cpmd_section_input_PIMD_INITIALIZATION",
+ "sub_section": "/packages/32/section_definitions/201",
"repeats": true
},
{
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"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_timing",
- "sub_section": "/packages/31/section_definitions/17",
+ "name": "x_cpmd_section_input_PIMD_NORMAL_MODES",
+ "sub_section": "/packages/32/section_definitions/202",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_end_information",
- "sub_section": "/packages/31/section_definitions/18",
+ "name": "x_cpmd_section_input_PIMD_OUTPUT",
+ "sub_section": "/packages/32/section_definitions/203",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
- "m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_simulation_parameters",
- "description": "",
- "type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
- },
- "shape": []
- }
- ],
- "sub_sections": [
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PIMD_PRINT_LEVEL",
+ "sub_section": "/packages/32/section_definitions/204",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_xc_information",
- "sub_section": "/packages/31/section_definitions/2",
+ "name": "x_cpmd_section_input_PIMD_PROCESSOR_GROUPS",
+ "sub_section": "/packages/32/section_definitions/205",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
+ "m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_pseudopotential_information",
- "sub_section": "/packages/31/section_definitions/4",
+ "name": "x_cpmd_section_input_PIMD_READ_REPLICAS",
+ "sub_section": "/packages/32/section_definitions/206",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
+ "m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_atom_kinds",
- "sub_section": "/packages/31/section_definitions/5",
+ "name": "x_cpmd_section_input_PIMD_STAGING",
+ "sub_section": "/packages/32/section_definitions/207",
"repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "m_parent_sub_section": "section_definitions",
- "name": "System",
- "base_sections": [
- "/packages/1/section_definitions/6"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_supercell",
- "sub_section": "/packages/31/section_definitions/7",
+ "name": "x_cpmd_section_input_PIMD_TROTTER_DIMENSION",
+ "sub_section": "/packages/32/section_definitions/208",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
+ "m_parent_index": 210,
"m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_PROP_AVERAGED_POTENTIAL",
+ "description": "Calculate averaged electrostatic potential in spheres of radius Rcut around the atomic positions. Parameter Rcut is read in from next line.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_total_number_of_scf_steps",
- "description": "Total number of SCF steps at the end of this geometry optimization step.",
+ "name": "x_cpmd_input_PROP_AVERAGED_POTENTIAL_options",
+ "description": "The options given for keyword AVERAGED_POTENTIAL.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -280866,163 +279433,110 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_gnmax",
- "description": "The largest absolute component of the force on any atom (GNMAX).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_gnorm",
- "description": "Average force on the atoms (GNORM).",
+ "name": "x_cpmd_input_PROP_AVERAGED_POTENTIAL_parameters",
+ "description": "The parameters for keyword AVERAGED_POTENTIAL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 211,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_CHARGES",
+ "description": "Calculate atomic charges. Charges are calculated according to the method of Hirshfeld~\\cite{Hirshfeld77} and charges derived from the electrostatic\npotential~\\cite{Cox84}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_cnstr",
- "description": "The largest absolute component of a constraint force on the atoms (CNSTR).",
+ "name": "x_cpmd_input_PROP_CHARGES_options",
+ "description": "The options given for keyword CHARGES.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_cpmd_restart_file",
- "description": "The restart file.",
+ "name": "x_cpmd_input_PROP_CHARGES_parameters",
+ "description": "The parameters for keyword CHARGES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_scf",
- "sub_section": "/packages/31/section_definitions/9",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_final_results",
- "sub_section": "/packages/31/section_definitions/11",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
+ "m_parent_index": 212,
"m_parent_sub_section": "section_definitions",
- "name": "GeometryOptimization",
- "base_sections": [
- "/packages/22/section_definitions/9"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ "name": "x_cpmd_section_input_PROP_CONDUCTIVITY",
+ "description": "Computes the optical conductivity according to the Kubo-Greenwod formula \\begin{equation*} \\sigma(\\omega) = \\frac{2 \\pi e^2}{3m^2 V_{\\rm cell}} \\frac{1}{\\omega\n} \\sum_{i,j} (f_i-f_j) |\\langle \\psi _i| \\hat{\\bf p} |\\psi _j \\rangle |^2\n\\delta(\\epsilon _i -\\epsilon_j - \\hbar \\omega) \\label{condu} \\end{equation*} where\n$\\psi _i$ are the Kohn-Sham eigenstates, $\\epsilon _i$ their corresponding\neigenvalues, $f_i$ the occupation number and the difference $f_i-f_j$ takes care of\nthe fermionic occupancy. This calculation is executed when the keyword PROPERTIES is\nused in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END the keyword\nCONDUCTIVITY must be present and the interval interval $\\Delta \\omega$ for the\ncalculation of the spectrum is read from the next line. Note that, since this is a\n\"PROPERTIES\" calculation, {\\it you must have previously computed the electronic\nstructure of your system and have a consistent \\refkeyword{RESTART} file ready to\nuse}. Further keyword: \\texttt{STEP=0.14}, where (e.g.) 0.14 is the bin width in eV of\nthe $\\sigma(\\omega)$ histogram if you want it to be different from $\\Delta \\omega$. A\nfile MATRIX.DAT is written in your working directory, where all the non-zero\ntransition amplitudes and related informations are reported (see the header of\nMATRIX.DAT). An example of application is given in Refs.~\\cite{solve,solve2}.",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_geo_opt_initialization",
- "sub_section": "/packages/31/section_definitions/12",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_PROP_CONDUCTIVITY_options",
+ "description": "The options given for keyword CONDUCTIVITY.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_geo_opt_step",
- "sub_section": "/packages/31/section_definitions/13",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_PROP_CONDUCTIVITY_parameters",
+ "description": "The parameters for keyword CONDUCTIVITY.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
- "m_parent_sub_section": "section_definitions",
- "name": "MolecularDynamics",
- "base_sections": [
- "/packages/22/section_definitions/20"
- ],
- "extends_base_section": true,
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_md_averaged_quantities",
- "sub_section": "/packages/31/section_definitions/16",
- "repeats": true
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 32,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.dmol3.metainfo.dmol3",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 213,
"m_parent_sub_section": "section_definitions",
- "name": "x_dmol3_section_hirshfeld_population",
- "description": "Hirshfeld Population Analysis Section",
+ "name": "x_cpmd_section_input_PROP_CORE_SPECTRA",
+ "description": "Computes the X-ray adsorption spectrum and related transition matrix elements according to Ref.~\\cite{xray}. This calculation is executed when the keyword\nPROPERTIES is used in the section \\&CPMD ... \\&END. In the section \\&PROP ... \\&END\nthe keyword CORE SPECTRA must be present and the core atom number (e.g. 10 if it is\nthe 10$th$ atom in your list) and core level energy (in au) are read from the next\nline, while in the following line the $n$ and $l$ quantum numbers of the selected core\nlevel, along with the exponential factor $a$ of the STO orbital for the core level\nmust be provided. In the case of $1s$ states, the core orbital is reconstructed as\n\\begin{equation*} \\psi _{1s}(r) = 2 a^{\\frac{3}{2}} r \\cdot \\exp (-a\\cdot r)\n\\label{1s} \\end{equation*} and it is this $a$ value in au that must be supplied in\ninput. As a general rule, first-row elements in the neutral case have the following\n$a$ values: B (4.64), C (5.63), N (6.62), O (7.62). For an excited atom these values\nwould be of course a bit larger; e.g. for O it is 7.74453, i.e. 1.6 \\% larger. Since\nthis is a \"PROPERTIES\" calculation, {\\it you must have previously computed the\nelectronic structure of your system and have a consistent \\refkeyword{RESTART} file\nready to use}. A file XRAYSPEC.DAT is written in your working directory, containing\nall the square transition amplitudes and related informations, part of which are also\nwritten in the standard output. Waring: in order to use this keyword you need special\npseudopotentials. These are provided, at least for some elements, in the PP library of\nCPMD and are named as *\\_HOLE.psp",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_hirshfeld_population",
- "description": "Hirshfeld Population Analysis",
+ "name": "x_cpmd_input_PROP_CORE_SPECTRA_options",
+ "description": "The options given for keyword CORE_SPECTRA.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_dmol3_section_mulliken_population",
- "description": "Mulliken Population Analysis Section",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_mulliken_population",
- "description": "Mulliken Population Analysis",
+ "name": "x_cpmd_input_PROP_CORE_SPECTRA_parameters",
+ "description": "The parameters for keyword CORE_SPECTRA.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -281030,20 +279544,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 214,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_PROP_CUBECENTER",
+ "description": "Sets the center of the cubefiles produced by the \\refkeyword{CUBEFILE} flag. The next line has to contain the coordinates of the center in Bohr or Angstrom, depending on\nwhether the \\refkeyword{ANGSTROM} keyword was given. \\textbf{Default} is the geometric\ncenter of the system.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_aux_density",
- "description": "dmol3 aux density",
+ "name": "x_cpmd_input_PROP_CUBECENTER_options",
+ "description": "The options given for keyword CUBECENTER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281054,20 +279565,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_aux_partition",
- "description": "dmol3 aux parition",
+ "name": "x_cpmd_input_PROP_CUBECENTER_parameters",
+ "description": "The parameters for keyword CUBECENTER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 215,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_CUBEFILE",
+ "description": "Plots the requested objects in .CUBE file format. If ORBITALS are demanded, the total number as well as the indices have to be given on the next and second next line.\nHALFMESH reduces the number of grid points per direction by 2, thus reducing the file\nsize by a factor of 8.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_basis_name",
- "description": "dmol3 basis name",
+ "name": "x_cpmd_input_PROP_CUBEFILE_options",
+ "description": "The options given for keyword CUBEFILE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281076,46 +279596,64 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_calculation_type",
- "description": "dmol3 calculation type",
+ "name": "x_cpmd_input_PROP_CUBEFILE_parameters",
+ "description": "The parameters for keyword CUBEFILE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 216,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_DIPOLE_MOMENT",
+ "description": "Calculate the dipole moment. Without the additional keywords {\\bf BERRY} or {\\bf RS} this is only implemented for\nsimple cubic and fcc supercells. The keyword {\\bf RS} requests the use of the real-\nspace algorithm. The keyword {\\bf BERRY} requests the use of the Berry phase\nalgorithm.\n\n{\\bf Default} is to use the real-space algorithm.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_charge",
- "description": "dmol3 system charge",
+ "name": "x_cpmd_input_PROP_DIPOLE_MOMENT_options",
+ "description": "The options given for keyword DIPOLE_MOMENT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_electrostatic_moments",
- "description": "dmol3 Electrostatic_Moments",
+ "name": "x_cpmd_input_PROP_DIPOLE_MOMENT_parameters",
+ "description": "The parameters for keyword DIPOLE_MOMENT.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 217,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_EXCITED_DIPOLE",
+ "description": "Calculate the difference of dipole moments between the ground state density and a density generated by differently occupied Kohn-Sham orbitals. On the next line the\nnumber of dipole moments to calculate and the total number orbitals has to be given.\nOn the following lines the occupation of the states for each calculation has to be\ngiven. By default the dipoles are calculated by the method used for the {\\bf DIPOLE\nMOMENT} option and the same restrictions apply. If the {\\bf LOCAL DIPOLE} option is\nspecified the dipole moment differences are calculated within the same boxes.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_functional_name",
- "description": "dmol3 functional name",
+ "name": "x_cpmd_input_PROP_EXCITED_DIPOLE_options",
+ "description": "The options given for keyword EXCITED_DIPOLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281124,22 +279662,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_hirshfeld_analysis",
- "description": "dmol3 Hirshfeld_Analysis",
+ "name": "x_cpmd_input_PROP_EXCITED_DIPOLE_parameters",
+ "description": "The parameters for keyword EXCITED_DIPOLE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 218,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_LDOS",
+ "description": "Calculate the layer projected density of states. The number of layers is read from the next line. To use the LDOS keyword, the user must first have performed a wavefunction\noptimization and then restart with with the \\refkeyword{PROPERTIES} and\n\\refkeyword{LANCZOS DIAGONALIZATION} keywords in the \\&CPMD section (and LDOS in the\n\\&PROP section). \\textbf{Warning:} If you use special k-points for a special\nstructure you need to symmetrize charge density for which you must specify the\n\\refkeyword{POINT GROUP}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_integration_grid",
- "description": "dmol3 integration grid",
+ "name": "x_cpmd_input_PROP_LDOS_options",
+ "description": "The options given for keyword LDOS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281148,22 +279695,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_kpoints",
- "description": "dmol3 Kpoints",
+ "name": "x_cpmd_input_PROP_LDOS_parameters",
+ "description": "The parameters for keyword LDOS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 219,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_LOCAL_DIPOLE",
+ "description": "Calculate $numloc$ local dipole moments. $numloc$ is read from the next line followed by two numloc lines with the format: \\\\ $xmin$ $ymin$ $zmin$ \\\\ $xmax$ $ymax$ $zmax$",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_mulliken_analysis",
- "description": "dmol3 Mulliken_Analysis",
+ "name": "x_cpmd_input_PROP_LOCAL_DIPOLE_options",
+ "description": "The options given for keyword LOCAL_DIPOLE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281172,22 +279728,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_nuclear_efg",
- "description": "dmol3 Nuclear_EFG",
+ "name": "x_cpmd_input_PROP_LOCAL_DIPOLE_parameters",
+ "description": "The parameters for keyword LOCAL_DIPOLE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 220,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_LOCALIZE",
+ "description": "Localize the molecular orbitals \\cite{Hutter94b} as defined through the atomic basis set. The same localization transformation is then applied also to the wavefunctions\nin the plane wave basis. These wavefunction can be printed with the keyword {\\bf\nRHOOUT} specified in the section \\&CPMD section.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_occupation_name",
- "description": "dmol3 Occupation name",
+ "name": "x_cpmd_input_PROP_LOCALIZE_options",
+ "description": "The options given for keyword LOCALIZE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281196,22 +279761,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_occupation_width",
- "description": "dmol3 Occupation width",
+ "name": "x_cpmd_input_PROP_LOCALIZE_parameters",
+ "description": "The parameters for keyword LOCALIZE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
- {
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 221,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_NOPRINT_ORBITALS",
+ "description": "Do not print the wavefunctions in the atomic basis set.",
+ "quantities": [
+ {
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_coordinate_system",
- "description": "dmol3 OPT_Coordinate_System",
+ "name": "x_cpmd_input_PROP_NOPRINT_ORBITALS_options",
+ "description": "The options given for keyword NOPRINT_ORBITALS.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281220,118 +279794,163 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_displacement_convergence",
- "description": "dmol3 OPT_Displacement_Convergence",
+ "name": "x_cpmd_input_PROP_NOPRINT_ORBITALS_parameters",
+ "description": "The parameters for keyword NOPRINT_ORBITALS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 222,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS",
+ "description": "Not documented",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_energy_convergence",
- "description": "dmol3 OPT_Energy_Convergence",
+ "name": "x_cpmd_input_PROP_OPTIMIZE_SLATER_EXPONENTS_options",
+ "description": "The options given for keyword OPTIMIZE_SLATER_EXPONENTS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_gdiis",
- "description": "dmol3 OPT_Gdiis",
+ "name": "x_cpmd_input_PROP_OPTIMIZE_SLATER_EXPONENTS_parameters",
+ "description": "The parameters for keyword OPTIMIZE_SLATER_EXPONENTS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 223,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_POLARISABILITY",
+ "description": "Computes the polarisability of a system, intended as dipole moment per unit volume.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_gradient_convergence",
- "description": "dmol3 OPT_Gradient_Convergence",
+ "name": "x_cpmd_input_PROP_POLARISABILITY_options",
+ "description": "The options given for keyword POLARISABILITY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_hessian_project",
- "description": "dmol3 OPT_Hessian_Project",
+ "name": "x_cpmd_input_PROP_POLARISABILITY_parameters",
+ "description": "The parameters for keyword POLARISABILITY.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 224,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_POPULATION_ANALYSIS",
+ "description": "The type of population analysis that is performed with the projected wavefunctions. L\\\"owdin charges are given with both options. For the Davidson\nanalysis~\\cite{Davidson67} the maximum complexity can be specified with the keyword\n{\\bf n-CENTER}. Default for n is 2, terms up to 4 are programmed. For the Davidson\noption one has to specify the number of atomic orbitals that are used in the analysis.\nFor each species one has to give this number in a separate line. An input example for\na water molecule is given in the hints section \\ref{hints:pop}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_iterations",
- "description": "dmol3 OPT_Iterations",
+ "name": "x_cpmd_input_PROP_POPULATION_ANALYSIS_options",
+ "description": "The options given for keyword POPULATION_ANALYSIS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_max_displacement",
- "description": "dmol3 OPT_Max_Displacement",
+ "name": "x_cpmd_input_PROP_POPULATION_ANALYSIS_parameters",
+ "description": "The parameters for keyword POPULATION_ANALYSIS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 225,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION",
+ "description": "The wavefunctions are projected on atomic orbitals. The projected wavefunctions are then used to calculate atomic populations and bond orders. The atomic orbitals to\nproject on are taken from the \\&BASIS section. If there is no \\&BASIS section in the\ninput a minimal Slater basis is used. See section~\\ref{input:basis} for more details.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_opt_steep_tol",
- "description": "dmol3 OPT_Steep_Tol",
+ "name": "x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_options",
+ "description": "The options given for keyword PROJECT_WAVEFUNCTION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_optical_absorption",
- "description": "dmol3 Optical_Absorption",
+ "name": "x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_parameters",
+ "description": "The parameters for keyword PROJECT_WAVEFUNCTION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 226,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP_TRANSITION_MOMENT",
+ "description": "Calculate the dipole transition matrix element. On the following lines, the number of transitions and the involved orbitals are given.\nExample: {\\tt \\begin{tabular}{ccc} \\multicolumn{2}{l}{\\bf TRANSITION MOMENT} 2 & 6\n& 7 6 & 8 \\end{tabular} }\n\nThis calculates the dipole transition matrix elements between KS states 6 and 7, and\nbetween 6 and 8.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_partial_dos",
- "description": "dmol3 Partial_Dos",
+ "name": "x_cpmd_input_PROP_TRANSITION_MOMENT_options",
+ "description": "The options given for keyword TRANSITION_MOMENT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281340,118 +279959,256 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_pseudopotential_name",
- "description": "dmol3 pseudopotential name",
+ "name": "x_cpmd_input_PROP_TRANSITION_MOMENT_parameters",
+ "description": "The parameters for keyword TRANSITION_MOMENT.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 227,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PROP",
+ "description": "Calculation of properties",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_rcut",
- "description": "dmol3 atom R_cut",
+ "name": "x_cpmd_input_PROP_default_keyword",
+ "description": "The parameters that are present in the section PROP even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_AVERAGED_POTENTIAL",
+ "sub_section": "/packages/32/section_definitions/210",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_charge_mixing",
- "description": "dmol3 SCF_Charge_Mixing",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_CHARGES",
+ "sub_section": "/packages/32/section_definitions/211",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_density_convergence",
- "description": "dmol3 SCF_Density_Convergence",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_CONDUCTIVITY",
+ "sub_section": "/packages/32/section_definitions/212",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_diis_name",
- "description": "dmol3 SCF_DIIS name",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_CORE_SPECTRA",
+ "sub_section": "/packages/32/section_definitions/213",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_CUBECENTER",
+ "sub_section": "/packages/32/section_definitions/214",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_CUBEFILE",
+ "sub_section": "/packages/32/section_definitions/215",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_DIPOLE_MOMENT",
+ "sub_section": "/packages/32/section_definitions/216",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_EXCITED_DIPOLE",
+ "sub_section": "/packages/32/section_definitions/217",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_LDOS",
+ "sub_section": "/packages/32/section_definitions/218",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_LOCAL_DIPOLE",
+ "sub_section": "/packages/32/section_definitions/219",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_LOCALIZE",
+ "sub_section": "/packages/32/section_definitions/220",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_NOPRINT_ORBITALS",
+ "sub_section": "/packages/32/section_definitions/221",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS",
+ "sub_section": "/packages/32/section_definitions/222",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_POLARISABILITY",
+ "sub_section": "/packages/32/section_definitions/223",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_POPULATION_ANALYSIS",
+ "sub_section": "/packages/32/section_definitions/224",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_PROJECT_WAVEFUNCTION",
+ "sub_section": "/packages/32/section_definitions/225",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP_TRANSITION_MOMENT",
+ "sub_section": "/packages/32/section_definitions/226",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 228,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PTDDFT_ACCURACY",
+ "description": "Specifies the accuracy to be reached in the Cayley propagation scheme used in Ehrenfest type of dynamics and spectra calculation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_diis_number",
- "description": "dmol3 SCF_DIIS number",
+ "name": "x_cpmd_input_PTDDFT_ACCURACY_options",
+ "description": "The options given for keyword ACCURACY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_direct",
- "description": "dmol3 SCF_Direct",
+ "name": "x_cpmd_input_PTDDFT_ACCURACY_parameters",
+ "description": "The parameters for keyword ACCURACY.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 229,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PTDDFT_PIPULSE",
+ "description": "Specifies a time dependent pi-pulse to be used with MOLECULAR DYNAMICS EH. Use PIPULSE together with TD\\_POTENTIAL. The pulse strength is read from the next line (see\nsubroutine gaugepot\\_laser in td\\_util.F for further details).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_iterations",
- "description": "dmol3 SCF_Iterations",
+ "name": "x_cpmd_input_PTDDFT_PIPULSE_options",
+ "description": "The options given for keyword PIPULSE.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_number_bad_steps",
- "description": "dmol3 SCF_Number_Bad_Steps",
+ "name": "x_cpmd_input_PTDDFT_PIPULSE_parameters",
+ "description": "The parameters for keyword PIPULSE.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 230,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PTDDFT_RESTFILE",
+ "description": "Defines a restart code for the restart of the Ehrenfest dynamics (\\refkeyword{MOLECULAR DYNAMICS} EH) and the propagation spectra\n(\\refkeyword{PROPAGATION SPECTRA}). The restart option is read from the next line:\n0(=default) restart from the (complex)wavefunctions in the file wavefunctions. This\noption is used in case of a continuation run; 1. restart from the the orbital files\nWAVEFUNCTION.n, where $n$ is the index of the KS orbital and runs from $1$ to the\nnumber of s tates (This states a prepare in a previuos run using the KOHN-SHAM\nENERGIES principal keyward), 2; restart from the orbitals stored in RESTART (obtained\nfrom a optimization run with tight convergence (at least 1.D-7)).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_restart",
- "description": "dmol3 SCF_Restart",
+ "name": "x_cpmd_input_PTDDFT_RESTFILE_options",
+ "description": "The options given for keyword RESTFILE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281460,46 +280217,90 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_scf_spin_mixing",
- "description": "dmol3 SCF_Spin_Mixing",
+ "name": "x_cpmd_input_PTDDFT_RESTFILE_parameters",
+ "description": "The parameters for keyword RESTFILE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 231,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_PTDDFT",
+ "description": "Propagation TDDFT for Ehrenfest dynamics and spectra calculation",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_spin_polarization",
- "description": "dmol3 spin polarization",
+ "name": "x_cpmd_input_PTDDFT_default_keyword",
+ "description": "The parameters that are present in the section PTDDFT even without a keyword.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PTDDFT_ACCURACY",
+ "sub_section": "/packages/32/section_definitions/228",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PTDDFT_PIPULSE",
+ "sub_section": "/packages/32/section_definitions/229",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PTDDFT_RESTFILE",
+ "sub_section": "/packages/32/section_definitions/230",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 232,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_AMBER",
+ "description": "An Amber functional form for the classical force field is used. In this case coordinates and topology files as obtained by Amber have to be converted in Gromos\nformat just for input/read consistency. This is done with the tool amber2gromos\navailabe with the CPMD/QMMM package. This keyword is mutually exclusive with the\n\\refkeyword{GROMOS} keyword (which is used by default).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_spin",
- "description": "dmol3 number of unpaired electrons",
+ "name": "x_cpmd_input_QMMM_AMBER_options",
+ "description": "The options given for keyword AMBER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_symmetry",
- "description": "dmol3 sysmmetry",
+ "name": "x_cpmd_input_QMMM_AMBER_parameters",
+ "description": "The parameters for keyword AMBER.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281510,60 +280311,65 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 233,
"m_parent_sub_section": "section_definitions",
- "name": "ScfIteration",
- "base_sections": [
- "/packages/2/section_definitions/33"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_BOX_TOLERANCE",
+ "description": "The value for the box tolerance is read from the next line. In a QM/MM calculation the size of the QM-box is fixed and the QM-atoms must not come to close to the walls of\nthis box. On top of always recentering the QM-box around the center of the\ndistribution of the atoms, CPMD prints a warning message to the output when the\ndistribution extends too much to fit into the QM-box properly anymore. This value may\nneed to be adjusted to the requirements of the Poisson solver used (see section\n\\ref{hints:symm0}). {\\bf Default} value is 8~a.u.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_binding_energy_scf_iteration",
- "description": "dmol3 binding energy at every SCF",
+ "name": "x_cpmd_input_QMMM_BOX_TOLERANCE_options",
+ "description": "The options given for keyword BOX_TOLERANCE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_convergence_scf_iteration",
- "description": "dmol3 convergence at every SCF",
+ "name": "x_cpmd_input_QMMM_BOX_TOLERANCE_parameters",
+ "description": "The parameters for keyword BOX_TOLERANCE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 234,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_BOX_WALLS",
+ "description": "The thickness parameter for soft, reflecting QM-box walls is read from the next line. This keyword allows to reverse the momentum of the particles (${\\bf p}_I \\rightarrow\n-{\\bf p}_I$) when they reach the walls of the simulation supercell similar to the full\nquantum case, but acting along all the three directions $x,y,z$. In the case this\nkeyword is used in the \\&QMMM section,QM particles are reflected back in the QM box.\nContrary to the normal procedure of re-centering the QM-box, a soft, reflecting\nconfinement potential is applied if atoms come too close to the border of the QM\nbox~\\cite{box-walls}. It is highly recommended to also use \\refkeyword{SUBTRACT}\nCOMVEL in combination with this feature. {\\bf NOTE:} to have your QM-box properly\ncentered, it is best to run a short MD with this feature turned off and then start\nfrom the resulting restart with the soft walls turned on. Since the reflecting walls\nreverse the sign of the velocities, ${\\bf p}_I \\to -{\\bf p}_I$ ($I$ = QM atom index),\nbe aware that this options affects the momentum conservation in your QM subsystem.\nThis feature is {\\bf disabled by default}",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_number_scf_iteration",
- "description": "dmol3 iteration number at every SCF",
+ "name": "x_cpmd_input_QMMM_BOX_WALLS_options",
+ "description": "The options given for keyword BOX_WALLS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_time_scf_iteration",
- "description": "dmol3 time at every SCF",
+ "name": "x_cpmd_input_QMMM_BOX_WALLS_parameters",
+ "description": "The parameters for keyword BOX_WALLS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -281571,36 +280377,32 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 235,
"m_parent_sub_section": "section_definitions",
- "name": "BandEnergies",
- "base_sections": [
- "/packages/2/section_definitions/13"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_CAPPING",
+ "description": "Add (dummy) hydrogen atoms to the QM-system to saturate dangling bonds when cutting between MM- and QM-system. This needs a special pseudopotential entry in the \\&ATOMS\nsection (see section \\ref{sec:qmmm-cut-bonds} for more details).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_eigenvalue_eigenvalue",
- "description": "Single eigenvalue",
+ "name": "x_cpmd_input_QMMM_CAPPING_options",
+ "description": "The options given for keyword CAPPING.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_eigenvalue_occupation",
- "description": "Occupation of single eigenfunction",
+ "name": "x_cpmd_input_QMMM_CAPPING_parameters",
+ "description": "The parameters for keyword CAPPING.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -281608,20 +280410,17 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
+ "m_parent_index": 236,
"m_parent_sub_section": "section_definitions",
- "name": "System",
- "base_sections": [
- "/packages/1/section_definitions/6"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_COORDINATES",
+ "description": "On the next line the name of a Gromos96 format coordinate file has to be given. Note, that this file must match the corresponding input and topology files. Note, that in\ncase of hydrogen capping, this file has to be modified to also contain the respective\ndummy hydrogen atoms.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_geometry_atom_labels",
- "description": "labels of atom",
+ "name": "x_cpmd_input_QMMM_COORDINATES_options",
+ "description": "The options given for keyword COORDINATES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -281632,106 +280431,65 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_geometry_atom_positions_x",
- "description": "x component of atomic position",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_dmol3_geometry_atom_positions_y",
- "description": "y component of atomic position",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_dmol3_geometry_atom_positions_z",
- "description": "z component of atomic position",
+ "name": "x_cpmd_input_QMMM_COORDINATES_parameters",
+ "description": "The parameters for keyword COORDINATES.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 237,
"m_parent_sub_section": "section_definitions",
- "name": "Program",
- "base_sections": [
- "/packages/3/section_definitions/0"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING",
+ "description": "The electrostatic interaction of the quantum system with the classical system is explicitly kept into account for all classical atoms at a distance $r \\leq\n$~\\refspekeyword{RCUT\\_NN}{RCUT-NN} from any quantum atom and for all the MM atoms at\na distance of \\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r\n\\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and a charge larger than $0.1 e_0$ (NN\natoms). MM-atoms with a charge smaller than $0.1 e_0$ and a distance of\n\\refspekeyword{RCUT\\_NN}{RCUT-NN}~$< r \\leq$~\\refspekeyword{RCUT\\_MIX}{RCUT-MIX} and\nall MM-atoms with \\refspekeyword{RCUT\\_MIX}{RCUT-MIX}~$< r\n\\leq$~\\refspekeyword{RCUT\\_ESP}{RCUT-ESP} are coupled to the QM system by a ESP\ncoupling Hamiltonian (EC atoms). If the additional \\texttt{LONG RANGE} keyword is\nspecified, the interaction of the QM-system with the rest of the classical atoms is\nexplicitly kept into account via interacting with a multipole expansion for the QM-\nsystem up to quadrupolar order. A file named \\texttt{MULTIPOLE} is produced. If\n\\texttt{LONG RANGE} is omitted the quantum system is coupled to the classical atoms\nnot in the NN-area and in the EC-area list via the force-field charges. If the\nkeyword \\texttt{ELECTROSTATIC COUPLING} is omitted, all classical atoms are coupled to\nthe quantum system by the force-field charges (mechanical coupling). The files\nINTERACTING.pdb, TRAJECTORY\\_INTERACTING, MOVIE\\_INTERACTING, TRAJ\\_INT.dcd, and ESP\n(or some of them) are created. The list of NN and EC atoms is updated every 100 MD\nsteps. This can be changed using the keyword \\refkeyword{UPDATE LIST}. The default\nvalues for the cut-offs are RCUT\\_NN=RCUT\\_MIX=RCUT\\_ESP=10 a.u.. These values can be\nchanged by the keywords \\refspekeyword{RCUT\\_NN}{RCUT-NN},\n\\refspekeyword{RCUT\\_MIX}{RCUT-MIX}, and \\refspekeyword{RCUT\\_ESP}{RCUT-ESP} with\n$r_{nn} \\leq r_{mix} \\leq r_{esp}$.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_compilation_date",
- "description": "dmol3 compilation date",
+ "name": "x_cpmd_input_QMMM_ELECTROSTATIC_COUPLING_options",
+ "description": "The options given for keyword ELECTROSTATIC_COUPLING.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "Energy",
- "base_sections": [
- "/packages/2/section_definitions/5"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_dmol3_binding",
- "description": "Binding energy.",
- "sub_section": "/packages/2/section_definitions/4"
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_QMMM_ELECTROSTATIC_COUPLING_parameters",
+ "description": "The parameters for keyword ELECTROSTATIC_COUPLING.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
+ "m_parent_index": 238,
"m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_ESPWEIGHT",
+ "description": "The ESP-charg fit weighting parameter is read from the next line. {\\bf Default} value is $0.1 e_0$.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_h_trans",
- "description": "",
+ "name": "x_cpmd_input_QMMM_ESPWEIGHT_options",
+ "description": "The options given for keyword ESPWEIGHT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -281739,197 +280497,230 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_h_rot",
- "description": "",
+ "name": "x_cpmd_input_QMMM_ESPWEIGHT_parameters",
+ "description": "The parameters for keyword ESPWEIGHT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 239,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_EXCLUSION",
+ "description": "Specify charge interactions that should be excluded from the QM/MM hamiltonian. With the additional flag GROMOS, the exclusions from the Gromos topology are used. With the\nadditional flag LIST, an explicit list is read from following lines. The format of\nthat list has the number of exclusions in the first line and then the exclusions\nlisted in pairs of numbers of the QM atom and the MM atom in Gromos ordering; the\noptional flag NORESP in this case requests usage of MM point charges for the QM atoms\ninstead of the D-RESP charges (default).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_h_pv",
- "description": "",
+ "name": "x_cpmd_input_QMMM_EXCLUSION_options",
+ "description": "The options given for keyword EXCLUSION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_h_vib_minus_zpve",
- "description": "",
+ "name": "x_cpmd_input_QMMM_EXCLUSION_parameters",
+ "description": "The parameters for keyword EXCLUSION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 240,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_FLEXIBLE_WATER",
+ "description": "Convert some solven water molecules into solute molecules and thus using a flexible potential. With the BONDTYPE flag, the three bond potentials (OH1, OH2, and H1H2) can\nbe given as index in the BONDTYPE section of the Gromos topology file. Note that the\n{\\bf non-bonded} parameters are taken from the SOLVENATOM section of the\n\\refkeyword{TOPOLOGY} file. {\\bf Default} is to use the values: 35, 35, 41. With the\nadditional flag ALL this applies to all solvent water molecules, otherwise on the next\nline the number of flexible water molecules has to be given with the Gromos index\nnumbers of their respective Oxygen atoms on the following line(s). On successful\nconversion a new, adapted topology file, MM\\_TOPOLOGY, is written that has to be used\nwith the \\refkeyword{TOPOLOGY} keyword for subsequent restarts. Also the\n\\refkeyword{INPUT} file has to be adapted: in the SYSTEM section the number of solvent\nmolecules has to be reduced by the number of converted molecules, and in the\nSUBMOLECULES section the new solute atoms have to be added accordingly.\\\\ Example:",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_s_trans",
- "description": "",
+ "name": "x_cpmd_input_QMMM_FLEXIBLE_WATER_options",
+ "description": "The options given for keyword FLEXIBLE_WATER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_s_rot",
- "description": "",
+ "name": "x_cpmd_input_QMMM_FLEXIBLE_WATER_parameters",
+ "description": "The parameters for keyword FLEXIBLE_WATER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 241,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_GROMOS",
+ "description": "A Gromos functional form for the classical force field is used (this is the default). This keyword is mutually exclusive with the \\refkeyword{AMBER} keyword.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_s_vib",
- "description": "",
+ "name": "x_cpmd_input_QMMM_GROMOS_options",
+ "description": "The options given for keyword GROMOS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_c_trans",
- "description": "",
+ "name": "x_cpmd_input_QMMM_GROMOS_parameters",
+ "description": "The parameters for keyword GROMOS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 242,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_HIRSHFELD",
+ "description": "With this option, restraints to Hirshfeld charges~\\cite{Hirshfeld77} can be turned on or off {\\bf Default} value is ON.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_c_rot",
- "description": "",
+ "name": "x_cpmd_input_QMMM_HIRSHFELD_options",
+ "description": "The options given for keyword HIRSHFELD.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_c_vib",
- "description": "",
+ "name": "x_cpmd_input_QMMM_HIRSHFELD_parameters",
+ "description": "The parameters for keyword HIRSHFELD.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 243,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_INPUT",
+ "description": "On the next line the name of a Gromos input file has to be given. A short summary of the input file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.\nNote, that it has to be a correct input file, even though many options do not apply\nfor QM/MM runs.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_c_total",
- "description": "",
+ "name": "x_cpmd_input_QMMM_INPUT_options",
+ "description": "The options given for keyword INPUT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_h_total_minus_zpve",
- "description": "",
+ "name": "x_cpmd_input_QMMM_INPUT_parameters",
+ "description": "The parameters for keyword INPUT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 244,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_MAXNN",
+ "description": "Then maximum number of NN atoms, i.e. the number of atoms coupled to the QM system via \\refkeyword{ELECTROSTATIC COUPLING} is read from the next line. (Note: This keyword\nwas renamed from MAXNAT in older versions of the QM/MM interface code to avoid\nconfusion with the MAXNAT keyword in the \\refkeyword{ARRAYSIZES ... END ARRAYSIZES}\nblock.) {\\bf Default} value is 5000.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_s_total",
- "description": "",
+ "name": "x_cpmd_input_QMMM_MAXNN_options",
+ "description": "The options given for keyword MAXNN.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_gibbs_total",
- "description": "",
+ "name": "x_cpmd_input_QMMM_MAXNN_parameters",
+ "description": "The parameters for keyword MAXNN.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_dmol3_section_hirshfeld_population",
- "sub_section": "/packages/32/section_definitions/0",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_dmol3_section_mulliken_population",
- "sub_section": "/packages/32/section_definitions/1",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
+ "m_parent_index": 245,
"m_parent_sub_section": "section_definitions",
- "name": "VibrationalFrequencies",
- "base_sections": [
- "/packages/2/section_definitions/29"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_NOSPLIT",
+ "description": "If the program is run on more than one node, the MM forces calculation is performed on all nodes. Since the MM part is not parallelized, this is mostly useful for systems\nwith a small MM-part and for runs using only very few nodes. Usually the QM part of\nthe calculation needs the bulk of the cpu-time in the QM/MM. This setting is the\ndefault. See also under \\refkeyword{SPLIT}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "n_atoms",
- "description": "",
+ "name": "x_cpmd_input_QMMM_NOSPLIT_options",
+ "description": "The options given for keyword NOSPLIT.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -281937,137 +280728,95 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_dmol3_normal_modes",
- "description": "",
+ "name": "x_cpmd_input_QMMM_NOSPLIT_parameters",
+ "description": "The parameters for keyword NOSPLIT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "n_frequencies",
- "n_atoms",
- 3
- ]
+ "shape": []
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 33,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.elk.metainfo.elk",
- "section_definitions": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 246,
"m_parent_sub_section": "section_definitions",
- "name": "x_elk_section_lattice_vectors",
- "description": "lattice vectors",
+ "name": "x_cpmd_section_input_QMMM_RESTART_TRAJECTORY",
+ "description": "Restart the MD with coordinates and velocities from a previous run. With the additional flag FRAME followed by the frame number the trajectory frame can be\nselected. With the flag FILE followed by the name of the trajectory file, the filename\ncan be set (Default is TRAJECTORY). Finally the flag REVERSE will reverse the sign of\nthe velocities, so the system will move backwards from the selected point in the\ntrajecory.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_lattice_vector_x",
- "description": "x component of lattice vector",
+ "name": "x_cpmd_input_QMMM_RESTART_TRAJECTORY_options",
+ "description": "The options given for keyword RESTART_TRAJECTORY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_lattice_vector_y",
- "description": "y component of lattice vector",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_lattice_vector_z",
- "description": "z component of lattice vector",
+ "name": "x_cpmd_input_QMMM_RESTART_TRAJECTORY_parameters",
+ "description": "The parameters for keyword RESTART_TRAJECTORY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 247,
"m_parent_sub_section": "section_definitions",
- "name": "x_elk_section_reciprocal_lattice_vectors",
- "description": "reciprocal lattice vectors",
+ "name": "x_cpmd_section_input_QMMM_SAMPLE_INTERACTING",
+ "description": "The sampling rate for writing a trajectory of the interacting subsystem is read from the next line. With the additional keyword OFF or a sampling rate of 0, those\ntrajectories are not written. The coordinates of the atoms atoms contained in the file\nINTERACTING.pdb are written, in the same order, on the file TRAJECTORY\\_INTERACTING\nevery. If the \\refkeyword{MOVIE} output is turned on, a file MOVIE\\_INTERACTING is\nwritten as well. With the additional keyword DCD the file TRAJ\\_INT.dcd is also\nwritten to. if the sampling rate is negative, then \\textbf{only} the TRAJ\\_INT.dcd is\nwritten. {\\bf Default} value is 5 for MD calculations and OFF for others.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_reciprocal_lattice_vector_x",
- "description": "x component of reciprocal lattice vector",
+ "name": "x_cpmd_input_QMMM_SAMPLE_INTERACTING_options",
+ "description": "The options given for keyword SAMPLE_INTERACTING.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_reciprocal_lattice_vector_y",
- "description": "y component of reciprocal lattice vector",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_reciprocal_lattice_vector_z",
- "description": "z component of reciprocal lattice vector",
+ "name": "x_cpmd_input_QMMM_SAMPLE_INTERACTING_parameters",
+ "description": "The parameters for keyword SAMPLE_INTERACTING.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 248,
"m_parent_sub_section": "section_definitions",
- "name": "x_elk_section_atoms_group",
- "description": "a group of atoms of the same type",
+ "name": "x_cpmd_section_input_QMMM_SPLIT",
+ "description": "If the program is run on more than one node, the MM forces calculation is performed on a separate node. This is mostly useful for systems with a large MM-part and runs with\nmany nodes where the accumulated time used for the classical part has a larger impact\non the performace than losing one node for the (in total) much more time consuming QM-\npart. {\\bf Default} is \\refkeyword{NOSPLIT}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_atom_labels",
- "description": "labels of atom",
+ "name": "x_cpmd_input_QMMM_SPLIT_options",
+ "description": "The options given for keyword SPLIT.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -282078,68 +280827,74 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_atom_number",
- "description": "number to identify the atoms of a species",
+ "name": "x_cpmd_input_QMMM_SPLIT_parameters",
+ "description": "The parameters for keyword SPLIT.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_atom_positions_x",
- "description": "x component of atomic position",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 249,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_TIMINGS",
+ "description": "Display timing information about the various parts of the QM/MM interface code in the output file. Also a file \\texttt{TIMINGS} with even more details is written. This\noption is off by {\\bf default}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_atom_positions_y",
- "description": "y component of atomic position",
+ "name": "x_cpmd_input_QMMM_TIMINGS_options",
+ "description": "The options given for keyword TIMINGS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_geometry_atom_positions_z",
- "description": "z component of atomic position",
+ "name": "x_cpmd_input_QMMM_TIMINGS_parameters",
+ "description": "The parameters for keyword TIMINGS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 250,
"m_parent_sub_section": "section_definitions",
- "name": "x_elk_section_spin",
- "description": "section for exciting spin treatment",
+ "name": "x_cpmd_section_input_QMMM_TOPOLOGY",
+ "description": "On the next line the name of a Gromos topology file has to be given. Regardless of the force field, this topology file has to be in Gromos format\\cite{gromos96}. Topologies\ncreated with Amber % or Gromacs (Gromos/OPLS-forcefield) can be converted using the\nrespective conversion tools shipped with the interface code. A short summary of the\ntopology file syntax and some keywords are in section \\ref{sec:qmmm-gromos-inp}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_spin_treatment",
- "description": "Spin treatment",
+ "name": "x_cpmd_input_QMMM_TOPOLOGY_options",
+ "description": "The options given for keyword TOPOLOGY.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_QMMM_TOPOLOGY_parameters",
+ "description": "The parameters for keyword TOPOLOGY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -282150,20 +280905,32 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 251,
"m_parent_sub_section": "section_definitions",
- "name": "x_elk_section_xc",
- "description": "index for elk functional",
+ "name": "x_cpmd_section_input_QMMM_UPDATE_LIST",
+ "description": "On the next line the number of MD steps between updates of the various lists of atoms for \\refkeyword{ELECTROSTATIC COUPLING} is given. At every list update a file\nINTERACTING\\_NEW.pdb is created (and overwritten). {\\bf Default} value is 100.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_xc_functional",
- "description": "index for elk functional",
+ "name": "x_cpmd_input_QMMM_UPDATE_LIST_options",
+ "description": "The options given for keyword UPDATE_LIST.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_input_QMMM_UPDATE_LIST_parameters",
+ "description": "The parameters for keyword UPDATE_LIST.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -282171,654 +280938,681 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
+ "m_parent_index": 252,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_QMMM_VERBOSE",
+ "description": "The progress of the QM/MM simulation is reported more verbosely in the output. This option is off by {\\bf default}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_brillouin_zone_volume",
- "description": "Brillouin zone volume",
+ "name": "x_cpmd_input_QMMM_VERBOSE_options",
+ "description": "The options given for keyword VERBOSE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter ** 3"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_simulation_reciprocal_cell",
- "description": "Reciprocal lattice vectors of the simulation cell.",
+ "name": "x_cpmd_input_QMMM_VERBOSE_parameters",
+ "description": "The parameters for keyword VERBOSE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3,
- 3
- ],
- "unit": "meter"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 253,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM_WRITE_LOCALTEMP",
+ "description": "The Temperatures of the QM subsystem, the MM solute (without the QM atoms) and the solvent (if present) are calculated separately and writen to the standard output and a\nfile \\texttt{QM\\_TEMP}. The file has 5 columns containing the QM temperature, the MM\ntemperature, the solvent temperature (or 0.0 if the solvent is part of the solute),\nand the total temperature in that order. With the optional parameters STEP followed by\nan integer, this is done only every \\texttt{nfi\\_lt} timesteps.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_unit_cell_volume",
- "description": "unit cell volume",
+ "name": "x_cpmd_input_QMMM_WRITE_LOCALTEMP_options",
+ "description": "The options given for keyword WRITE_LOCALTEMP.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter ** 3"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_muffin_tin_radius",
- "description": "muffin-tin radius",
+ "name": "x_cpmd_input_QMMM_WRITE_LOCALTEMP_parameters",
+ "description": "The parameters for keyword WRITE_LOCALTEMP.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 254,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_QMMM",
+ "description": "Input for Gromos QM/MM interface (see section \\ref{sec:qmmm}).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_muffin_tin_points",
- "description": "muffin-tin points",
+ "name": "x_cpmd_input_QMMM_default_keyword",
+ "description": "The parameters that are present in the section QMMM even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_AMBER",
+ "sub_section": "/packages/32/section_definitions/232",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_BOX_TOLERANCE",
+ "sub_section": "/packages/32/section_definitions/233",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_BOX_WALLS",
+ "sub_section": "/packages/32/section_definitions/234",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_CAPPING",
+ "sub_section": "/packages/32/section_definitions/235",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_COORDINATES",
+ "sub_section": "/packages/32/section_definitions/236",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_number_kpoint_x",
- "description": "number k-points x",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_ELECTROSTATIC_COUPLING",
+ "sub_section": "/packages/32/section_definitions/237",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_number_kpoint_y",
- "description": "number k-points y",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_ESPWEIGHT",
+ "sub_section": "/packages/32/section_definitions/238",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_number_kpoint_z",
- "description": "number k-points z",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_EXCLUSION",
+ "sub_section": "/packages/32/section_definitions/239",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "quantities",
- "name": "x_elk_kpoints_grid",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_FLEXIBLE_WATER",
+ "sub_section": "/packages/32/section_definitions/240",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_number_kpoints",
- "description": "number k-points",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_GROMOS",
+ "sub_section": "/packages/32/section_definitions/241",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_kpoint_offset_x",
- "description": "K-points offset x component",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_HIRSHFELD",
+ "sub_section": "/packages/32/section_definitions/242",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_kpoint_offset_y",
- "description": "K-points offset y component",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_INPUT",
+ "sub_section": "/packages/32/section_definitions/243",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_kpoint_offset_z",
- "description": "K-points offset z component",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_MAXNN",
+ "sub_section": "/packages/32/section_definitions/244",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_rgkmax",
- "description": "Radius MT * Gmax",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_NOSPLIT",
+ "sub_section": "/packages/32/section_definitions/245",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_gvector_size_x",
- "description": "G-vector grid size x",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_RESTART_TRAJECTORY",
+ "sub_section": "/packages/32/section_definitions/246",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_gvector_size_y",
- "description": "G-vector grid size y",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_SAMPLE_INTERACTING",
+ "sub_section": "/packages/32/section_definitions/247",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_gvector_size_z",
- "description": "G-vector grid size z",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_SPLIT",
+ "sub_section": "/packages/32/section_definitions/248",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 17,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_gvector_total",
- "description": "G-vector total",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_TIMINGS",
+ "sub_section": "/packages/32/section_definitions/249",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_lmaxapw",
- "description": "Angular momentum cut-off for the APW functions",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_TOPOLOGY",
+ "sub_section": "/packages/32/section_definitions/250",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_gkmax",
- "description": "Maximum length of |G+k| for APW functions",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_UPDATE_LIST",
+ "sub_section": "/packages/32/section_definitions/251",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 20,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_smearing_width",
- "description": "Smearing width for KS occupancies",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_VERBOSE",
+ "sub_section": "/packages/32/section_definitions/252",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 21,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM_WRITE_LOCALTEMP",
+ "sub_section": "/packages/32/section_definitions/253",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 255,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_DISCARD",
+ "description": "Request to discard trivial modes in vibrational analysis from linear response (both \\refkeyword{PHONON} and \\refkeyword{LANCZOS}). {\\bf OFF} = argument for performing no\nprojection. {\\bf PARTIAL} = argument for projecting out only translations (this is the\ndefault). {\\bf TOTAL} = argument for projecting both rotations and translations. {\\bf\nLINEAR} = argument for projecting rotations around the $C - \\infty$ axis in a linear\nmolecule (not implemented yet).",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_lo",
- "description": "Total number of local-orbitals",
+ "name": "x_cpmd_input_RESP_DISCARD_options",
+ "description": "The options given for keyword DISCARD.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_gmaxvr",
- "description": "Maximum length of |G|",
+ "name": "x_cpmd_input_RESP_DISCARD_parameters",
+ "description": "The parameters for keyword DISCARD.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 256,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_EIGENSYSTEM",
+ "description": "Not documented.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_valence_states",
- "description": "Total number of valence states",
+ "name": "x_cpmd_input_RESP_EIGENSYSTEM_options",
+ "description": "The options given for keyword EIGENSYSTEM.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_core_states",
- "description": "Total number of core states",
+ "name": "x_cpmd_input_RESP_EIGENSYSTEM_parameters",
+ "description": "The parameters for keyword EIGENSYSTEM.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 257,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_EPR",
+ "description": "Calculate the EPR $g$ tensor for the system. This routine accepts most, if not all, of the options available in the NMR routine (RESTART, NOSMOOTH, NOVIRTUAL, PSI0, RHO0,\nOVERLAP and FULL). Most important new options are: {\\bf FULL SMART}: does a\ncalculation with improved accuracy. A threshold value (between 0 and 1) must be\npresent on the next line. The higher the threshold value, the lower the computational\ncost, but this will also reduce the accuracy (a bit). Typically, a value of 0.05\nshould be fine. {\\bf OWNOPT}: for the calculation of the $g$ tensor, an effective\npotential is needed. By default, the EPR routine uses the local potential ($V_{LOC} =\nV_{PP,LOC} + V_{HARTREE} + V_{XC}$). This works well with Goedecker pseudopotentials,\nbut rather poor with Troullier-Martins pseudopotentials. When using this option, the\nfollowing potential is used instead: $$ V_{EFF} = -\\frac{Z}{r}\\mathrm{erf}(r/r_c) +\nV_{HARTREE} + V_{XC} $$ and $r_c$ (greater than 0) is read on the next line. {\\bf\nHYP}: calculates the hyperfine tensors. See epr\\_hyp.F for details. Contact\nReinout.Declerck@UGent.be should you require further information.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_empty_states",
- "description": "Number of empty states",
+ "name": "x_cpmd_input_RESP_EPR_options",
+ "description": "The options given for keyword EPR.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_wigner_radius",
- "description": "Effective Wigner radius",
+ "name": "x_cpmd_input_RESP_EPR_parameters",
+ "description": "The parameters for keyword EPR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 258,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_FUKUI",
+ "description": "Calculates the response to a change of occupation number of chosen orbitals. The indices of these orbitals are read from the following nf lines ({\\bf default nf=1}).\nThe orbitals themselves are not read from any \\refkeyword{RESTART} file but from\nWAVEFUNCTION.* files generated with \\refkeyword{RHOOUT} in the \\&CPMD section; to\nrecall this the orbital numbers have to be negative, just like for the\n\\refkeyword{RHOOUT} keyword. A weight can be associated with each orbital if given\njust after the orbital number, on the same line. It corresponds to saying how many\nelectrons are put in or taken from the orbital. For example;",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_electronic_charge",
- "description": "Electronic charge",
+ "name": "x_cpmd_input_RESP_FUKUI_options",
+ "description": "The options given for keyword FUKUI.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_valence_charge",
- "description": "Valence charge",
+ "name": "x_cpmd_input_RESP_FUKUI_parameters",
+ "description": "The parameters for keyword FUKUI.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 259,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_HARDNESS",
+ "description": "Not documented.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_nuclear_charge",
- "description": "Nuclear charge",
+ "name": "x_cpmd_input_RESP_HARDNESS_options",
+ "description": "The options given for keyword HARDNESS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_core_charge",
- "description": "Core charge",
+ "name": "x_cpmd_input_RESP_HARDNESS_parameters",
+ "description": "The parameters for keyword HARDNESS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_elk_section_lattice_vectors",
- "sub_section": "/packages/33/section_definitions/0",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_elk_section_reciprocal_lattice_vectors",
- "sub_section": "/packages/33/section_definitions/1",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_elk_section_atoms_group",
- "sub_section": "/packages/33/section_definitions/2",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_elk_section_spin",
- "sub_section": "/packages/33/section_definitions/3",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_elk_section_xc",
- "sub_section": "/packages/33/section_definitions/4",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 260,
"m_parent_sub_section": "section_definitions",
- "name": "Energy",
- "base_sections": [
- "/packages/2/section_definitions/5"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_RESP_INTERACTION",
+ "description": "Not documented.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_fermi_energy",
- "description": "Fermi energy",
+ "name": "x_cpmd_input_RESP_INTERACTION_options",
+ "description": "The options given for keyword INTERACTION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_core_electron_kinetic_energy",
- "description": "Core-electron kinetic energy",
+ "name": "x_cpmd_input_RESP_INTERACTION_parameters",
+ "description": "The parameters for keyword INTERACTION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 261,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_KEEPREALSPACE",
+ "description": "Like the standard CPMD option, this keeps the C0 ground state wavefunctions in the direct space representation during the calculation. Can save a lot of time, but is\nincredibly memory intensive.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_coulomb_energy",
- "description": "Coulomb energy",
+ "name": "x_cpmd_input_RESP_KEEPREALSPACE_options",
+ "description": "The options given for keyword KEEPREALSPACE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_coulomb_potential_energy",
- "description": "Coulomb potential energy",
+ "name": "x_cpmd_input_RESP_KEEPREALSPACE_parameters",
+ "description": "The parameters for keyword KEEPREALSPACE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 262,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_KPERT",
+ "description": "\\label{sec:kpert",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_nuclear_nuclear_energy",
- "description": "Nuclear-nuclear energy",
+ "name": "x_cpmd_input_RESP_KPERT_options",
+ "description": "The options given for keyword KPERT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_electron_nuclear_energy",
- "description": "Electron-nuclear energy",
+ "name": "x_cpmd_input_RESP_KPERT_parameters",
+ "description": "The parameters for keyword KPERT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 263,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_LANCZOS",
+ "description": "lanczos\\_dim iterations conv\\_threshold lanczos\\_dim= dimension of the vibrational d.o.f. iterations = no. of iterations desired for this run conv\\_threshold = threshold\nfor convergence on eigenvectors CONTINUE = argument for continuing Lanczos\ndiagonalization from a previous run (reads file LANCZOS\\_CONTINUE) DETAILS = argument\nfor verbosity. prints a lot of stuff",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_hartree_energy",
- "description": "Hartree energy",
+ "name": "x_cpmd_input_RESP_LANCZOS_options",
+ "description": "The options given for keyword LANCZOS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_madelung_energy",
- "description": "Madelung energy",
+ "name": "x_cpmd_input_RESP_LANCZOS_parameters",
+ "description": "The parameters for keyword LANCZOS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 264,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_NMR",
+ "description": "Calculate the NMR chemical shielding tensors for the system. Most important option: FULL, does a calculation with improved accuracy for periodic systems but takes a lot\nof time. Isolated systems: Use OVERLAP and 0.1 (on next line) for the same effect.\n\\textit{Be careful for non-hydrogen nuclei.} The shielding is calculated without\ncontribution from the core electrons. Contact sebastia@mpip-mainz.mpg.de for further\ndetails.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_exchange_energy",
- "description": "Exchange energy",
+ "name": "x_cpmd_input_RESP_NMR_options",
+ "description": "The options given for keyword NMR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_correlation_energy",
- "description": "Correlation energy",
+ "name": "x_cpmd_input_RESP_NMR_parameters",
+ "description": "The parameters for keyword NMR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 265,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_NOOPT",
+ "description": "Do not perform a ground state wfn optimization. Be sure the restarted wfn is at the BO-surface.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_electron_entropic_energy",
- "description": "Electron entropic energy",
+ "name": "x_cpmd_input_RESP_NOOPT_options",
+ "description": "The options given for keyword NOOPT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_dos_fermi_scf_iteration",
- "description": "DOS at Fermi energy",
+ "name": "x_cpmd_input_RESP_NOOPT_parameters",
+ "description": "The parameters for keyword NOOPT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 266,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_OACP",
+ "description": "Not documented.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_direct_gap_scf_iteration",
- "description": "Estimated fundamental direct gap",
+ "name": "x_cpmd_input_RESP_OACP_options",
+ "description": "The options given for keyword OACP.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_indirect_gap_scf_iteration",
- "description": "Estimated fundamental indirect gap",
+ "name": "x_cpmd_input_RESP_OACP_parameters",
+ "description": "The parameters for keyword OACP.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
+ "m_parent_index": 267,
"m_parent_sub_section": "section_definitions",
- "name": "Charges",
- "base_sections": [
- "/packages/2/section_definitions/11"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_RESP_PHONON",
+ "description": "Calculate the harmonic frequencies from perturbation theory.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_core_charge",
- "description": "Core charge scf iteration",
+ "name": "x_cpmd_input_RESP_PHONON_options",
+ "description": "The options given for keyword PHONON.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -282826,23 +281620,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_valence_charge",
- "description": "Valence charge scf iteration",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_interstitial_charge",
- "description": "Interstitial charge scf iteration",
+ "name": "x_cpmd_input_RESP_PHONON_parameters",
+ "description": "The parameters for keyword PHONON.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -282850,23 +281632,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
+ "m_parent_index": 268,
"m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_RESP_POLAK",
+ "description": "Uses the Polak-Ribiere formula for the conjugate gradient algorithm. Can be safer in the convergence.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_core_charge_final",
- "description": "Core charge final",
+ "name": "x_cpmd_input_RESP_POLAK_options",
+ "description": "The options given for keyword POLAK.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -282874,238 +281653,279 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_valence_charge_final",
- "description": "Valence charge final",
+ "name": "x_cpmd_input_RESP_POLAK_parameters",
+ "description": "The parameters for keyword POLAK.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 269,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_RAMAN",
+ "description": "Calculate the polarizability (also in periodic systems) as well as Born-charges and dipole moment.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_interstitial_charge_final",
- "description": "Interstitial charge final",
+ "name": "x_cpmd_input_RESP_RAMAN_options",
+ "description": "The options given for keyword RAMAN.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_fermi_energy",
- "description": "Fermi energy final",
+ "name": "x_cpmd_input_RESP_RAMAN_parameters",
+ "description": "The parameters for keyword RAMAN.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 270,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP_TIGHTPREC",
+ "description": "Uses a harder preconditioner. For experts: The Hamiltonian is approximated by the kinetic energy, the G-diagonal Coulomb potential and the KS-energies. The number\nobtained this way must not be close to zero. This is achieved by smoothing it with\nThis is achieved by smoothing it with $$x \\to f(x) = \\sqrt{x^2 + \\epsilon^2} \\; \\;\n[{\\rm default}] $$ or $$x \\to f(x) = (x^2 + \\epsilon ^2)/x \\; \\; [{\\rm this \\;\noption}] $$ The HARD option conserves the sign of the approximate Hamiltonian whereas\nthe default formula does never diverge.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_core_electron_kinetic_energy",
- "description": "Core-electron kinetic energy final",
+ "name": "x_cpmd_input_RESP_TIGHTPREC_options",
+ "description": "The options given for keyword TIGHTPREC.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_coulomb_energy",
- "description": "Coulomb energy final",
+ "name": "x_cpmd_input_RESP_TIGHTPREC_parameters",
+ "description": "The parameters for keyword TIGHTPREC.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 271,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_RESP",
+ "description": "Response calculations",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_coulomb_potential_energy",
- "description": "Coulomb potential energy final",
+ "name": "x_cpmd_input_RESP_default_keyword",
+ "description": "The parameters that are present in the section RESP even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_DISCARD",
+ "sub_section": "/packages/32/section_definitions/255",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_EIGENSYSTEM",
+ "sub_section": "/packages/32/section_definitions/256",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_EPR",
+ "sub_section": "/packages/32/section_definitions/257",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_FUKUI",
+ "sub_section": "/packages/32/section_definitions/258",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_HARDNESS",
+ "sub_section": "/packages/32/section_definitions/259",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_INTERACTION",
+ "sub_section": "/packages/32/section_definitions/260",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_KEEPREALSPACE",
+ "sub_section": "/packages/32/section_definitions/261",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_nuclear_nuclear_energy",
- "description": "Nuclear-nuclear energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_KPERT",
+ "sub_section": "/packages/32/section_definitions/262",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_electron_nuclear_energy",
- "description": "Electron-nuclear energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_LANCZOS",
+ "sub_section": "/packages/32/section_definitions/263",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_hartree_energy",
- "description": "Hartree energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_NMR",
+ "sub_section": "/packages/32/section_definitions/264",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_madelung_energy",
- "description": "Madelung energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_NOOPT",
+ "sub_section": "/packages/32/section_definitions/265",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_exchange_energy",
- "description": "Exchange energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_OACP",
+ "sub_section": "/packages/32/section_definitions/266",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_correlation_energy",
- "description": "Correlation energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_PHONON",
+ "sub_section": "/packages/32/section_definitions/267",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_electron_entropic_energy",
- "description": "Electron entropic energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_POLAK",
+ "sub_section": "/packages/32/section_definitions/268",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_elk_dos_fermi",
- "description": "DOS at Fermi energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_RAMAN",
+ "sub_section": "/packages/32/section_definitions/269",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP_TIGHTPREC",
+ "sub_section": "/packages/32/section_definitions/270",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 272,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_ACCEPTOR",
+ "description": "Set the \\refkeyword{CDFT} acceptor atoms. Parameter NACCR must be specified next to the keyword. NACCR $\\in [1,2,...,N]$ is the number of acceptor Atoms ($N$ being the\ntotal number of atoms). The indices of NACCR atoms separated by whitespaces are read\nfrom the next line. {\\bf HDASINGLE} \\defaultvalue{off} if set together with CDFT HDA,\nCPMD performs a constrained HDA calculation with only an ACCEPTOR group weight but\ndifferent constraint values $N_\\text{c}$. {\\bf WMULT} \\defaultvalue{off} if set\ntogether with CDFT HDA, CPMD performs a constrained HDA calculation with two different\nan ACCEPTOR group weights for the two states. {\\bf HDASINGLE} and {\\bf WMULT} are\nmutually exclusive.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_elk_direct_gap",
- "description": "Estimated fundamental direct gap final",
+ "name": "x_cpmd_input_SYSTEM_ACCEPTOR_options",
+ "description": "The options given for keyword ACCEPTOR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_elk_indirect_gap",
- "description": "Estimated fundamental indirect gap final",
+ "name": "x_cpmd_input_SYSTEM_ACCEPTOR_parameters",
+ "description": "The parameters for keyword ACCEPTOR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 34,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.exciting.metainfo.exciting",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_geometry_optimization",
- "description": "section for geometry optimization"
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 273,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_atoms_group",
- "description": "a group of atoms of the same type",
+ "name": "x_cpmd_section_input_SYSTEM_ANGSTROM",
+ "description": "The atomic coordinates and the supercell parameters and several other parameters are read in {\\AA}ngs\\-troms.\n\n{\\bf Default} is {\\bf atomic units} which are always used internally. Not supported\nfor \\refkeyword{QMMM} calculations.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_labels",
- "description": "labels of atom",
+ "name": "x_cpmd_input_SYSTEM_ANGSTROM_options",
+ "description": "The options given for keyword ANGSTROM.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -283116,20 +281936,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_number",
- "description": "number to identify the atoms of a species",
+ "name": "x_cpmd_input_SYSTEM_ANGSTROM_parameters",
+ "description": "The parameters for keyword ANGSTROM.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 274,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CELL",
+ "description": "The parameters specifying the super cell are read from the next line. Six numbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$, $\\cos\n\\beta$, $\\cos \\gamma$. For cubic phases, $a$ is the lattice parameter. CPMD will check\nthose values, unless you turn off the test via \\refkeyword{CHECK SYMMETRY}. With the\nkeyword {\\bf ABSOLUTE}, you give $a$, $b$ and $c$. With the keyword {\\bf DEGREE}, you\nprovide $\\alpha$, $\\beta$ and $\\gamma$ in degrees instead of their cosine. With the\nkeyword {\\bf VECTORS}, the lattice vectors $a1$, $a2$, $a3$ are read from the next\nline instead of the 6 numbers. In this case the {\\bf SYMMETRY} keyword is not used.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_number",
- "description": "number to identify the atoms of a species in the geometry optimization",
+ "name": "x_cpmd_input_SYSTEM_CELL_options",
+ "description": "The options given for keyword CELL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -283138,22 +281967,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_label",
- "description": "labels of atoms in geometry optimization",
+ "name": "x_cpmd_input_SYSTEM_CELL_parameters",
+ "description": "The parameters for keyword CELL.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 275,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CHARGE",
+ "description": "The total charge of the system is read from the next line. \\textbf{Default} is \\defaultvalue{0}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_external_magnetic_field_atom_number",
- "description": "number to identify the atoms of a species on which a magnetic field is applied",
+ "name": "x_cpmd_input_SYSTEM_CHARGE_options",
+ "description": "The options given for keyword CHARGE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -283162,119 +282000,163 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_positions",
- "description": "atomic positions",
+ "name": "x_cpmd_input_SYSTEM_CHARGE_parameters",
+ "description": "The parameters for keyword CHARGE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 276,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CHECK_SYMMETRY",
+ "description": "The precision with which the conformance of the \\refkeyword{CELL} parameters are checked against the (supercell) \\refkeyword{SYMMETRY} is read from the next line. With\nolder versions of CPMD, redundant variables could be set to arbitrary values; now\n\\textbf{all} values have to conform. If you want the old behavior back, you can turn\nthe check off by adding the keyword {\\bf OFF} or by providing a negative precision.\n\\textbf{Default} value is: \\defaultvalue{1.0e-4}",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_positions_x",
- "description": "x component of atomic position",
+ "name": "x_cpmd_input_SYSTEM_CHECK_SYMMETRY_options",
+ "description": "The options given for keyword CHECK_SYMMETRY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_positions_y",
- "description": "y component of atomic position",
+ "name": "x_cpmd_input_SYSTEM_CHECK_SYMMETRY_parameters",
+ "description": "The parameters for keyword CHECK_SYMMETRY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 277,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CLASSICAL_CELL",
+ "description": "Not documented.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_positions_z",
- "description": "z component of atomic position",
+ "name": "x_cpmd_input_SYSTEM_CLASSICAL_CELL_options",
+ "description": "The options given for keyword CLASSICAL_CELL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_external_magnetic_field_x",
- "description": "x component of the magnetic field",
+ "name": "x_cpmd_input_SYSTEM_CLASSICAL_CELL_parameters",
+ "description": "The parameters for keyword CLASSICAL_CELL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 278,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CLUSTER",
+ "description": "Isolated system such as a molecule or a cluster. Same effect as \\refkeyword{SYMMETRY} 0, but allows a non-orthorhombic cell. Only rarely useful.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_external_magnetic_field_y",
- "description": "y component of the magnetic field",
+ "name": "x_cpmd_input_SYSTEM_CLUSTER_options",
+ "description": "The options given for keyword CLUSTER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_external_magnetic_field_z",
- "description": "z component of the magnetic field",
+ "name": "x_cpmd_input_SYSTEM_CLUSTER_parameters",
+ "description": "The parameters for keyword CLUSTER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 279,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CONSTANT_CUTOFF",
+ "description": "Apply a cutoff function to the kinetic energy term~\\cite{bernasconi95} in order to simulate constant cutoff dynamics. The parameters $A$, $\\sigma$ and $E_o$ are read\nfrom the next line (all quantities have to be given in Rydbergs). $$ G^2 \\to G^2 + A\n\\left[ 1 + \\mbox{erf} \\left( {\\frac{1}{2} G^2 - \\frac{E_o}{\\sigma}} \\right) \\right]\n$$",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_muffin_tin_points",
- "description": "muffin-tin points",
+ "name": "x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_options",
+ "description": "The options given for keyword CONSTANT_CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_muffin_tin_radius",
- "description": "muffin-tin radius",
+ "name": "x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_parameters",
+ "description": "The parameters for keyword CONSTANT_CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 280,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_COUPLINGS_LINRES",
+ "description": "Calculate non-adiabatic couplings~\\cite{nonadiabatic} using linear-response theory. With BRUTE FORCE, the linear response to the nuclear displacements along all Cartesian\ncoordinates is calculated. With NVECT=$n$, at most $n$ cycles of the iterative scheme\nin \\cite{nonadiabatic} are performed. However, the iterative calculation is also\nstopped earlier if its contribution to the non-adiabatic coupling vector is smaller a\ngiven tolerance (TOL=$C_{\\mathrm{tol}}$). In the case of the iterative scheme, also\nthe option THR can be given, followed by three lines each containing a pair of a\nthreshold contribution to the non-adiabatic coupling vector and a tolerance for the\nlinear-response wavefunction (see \\cite{nonadiabatic}). Do not forget to include a\n\\&LINRES section in the input, even if the defaults are used. See\n\\refkeyword{COUPLINGS NSURF}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_position_format",
- "description": "whether the atomic positions are given in cartesian or vector coordinates",
+ "name": "x_cpmd_input_SYSTEM_COUPLINGS_LINRES_options",
+ "description": "The options given for keyword COUPLINGS_LINRES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -283283,10 +282165,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_magnetic_field_format",
- "description": "whether the magnetic field is given in cartesian or vector coordinates",
+ "name": "x_cpmd_input_SYSTEM_COUPLINGS_LINRES_parameters",
+ "description": "The parameters for keyword COUPLINGS_LINRES.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -283297,20 +282179,20 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 281,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_bandstructure",
- "description": "bandstructure values",
+ "name": "x_cpmd_section_input_SYSTEM_COUPLINGS_NSURF",
+ "description": "Required for non-adiabatic couplings: the Kohn-Sham states involved in the transition. For the moment, only one pair of states makes sense, NSURF=1. On the following line,\nthe orbital numbers of the two Kohn-Sham states and a weight of 1.0 are expected. For\nsinglet-singlet transitions, the ROKS-based Slater transition-state density\n(\\refkeyword{LOW SPIN EXCITATION LSETS}) should be used. For doublet-doublet\ntransitions, the local spin-density approximation (\\refkeyword{LSD}) with the\noccupation numbers (\\refkeyword{OCCUPATION}, \\refkeyword{NSUP}, \\refkeyword{STATES})\nof the corresponding Slater transition-state density should be used.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_number_of_vertices",
- "description": "number of vertices along the kpoint path used for the bandstructure plot",
+ "name": "x_cpmd_input_SYSTEM_COUPLINGS_NSURF_options",
+ "description": "The options given for keyword COUPLINGS_NSURF.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -283318,386 +282200,341 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_number_of_kpoints",
- "description": "number of points along the kpoint path used for the bandstructure plot",
+ "name": "x_cpmd_input_SYSTEM_COUPLINGS_NSURF_parameters",
+ "description": "The parameters for keyword COUPLINGS_NSURF.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 282,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_COUPLINGS",
+ "description": "Calculate non-adiabatic couplings~\\cite{nonadiabatic} using finite differences (FD and PROD are two different finite-difference approximations). The displacement $\\epsilon$\nis expected in atomic units. If NAT=$n$ is given, the coupling vector acting on only a\nsubset of $n$ atoms is calculated. In this case, a line containing $n$ atom sequence\nnumbers is expected. See \\refkeyword{COUPLINGS NSURF}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_vertex_labels",
- "description": "labels of the vertices along the kpoint path used for the bandstructure plot",
+ "name": "x_cpmd_input_SYSTEM_COUPLINGS_options",
+ "description": "The options given for keyword COUPLINGS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "x_exciting_band_number_of_vertices"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_band_vertex_coordinates",
- "description": "coordinates of the vertices along the kpoint path used for the bandstructure plot",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_band_number_of_vertices",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_structure_kind",
- "description": "String to specify the kind of band structure (either electronic or vibrational).",
+ "name": "x_cpmd_input_SYSTEM_COUPLINGS_parameters",
+ "description": "The parameters for keyword COUPLINGS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 283,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_CUTOFF",
+ "description": "The {\\bf cutoff} for the plane wave basis in {\\bf Rydberg} is read from the next line. The keyword {\\bf SPHERICAL} is used with k points in order to have $|g + k|^2 <\nE_{cut}$ instead of $|g|^2 < E_{cut}$. This is the default.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_number_of_eigenvalues",
- "description": "number of eigenvalues per k-point",
+ "name": "x_cpmd_input_SYSTEM_CUTOFF_options",
+ "description": "The options given for keyword CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_k_points",
- "description": "Fractional coordinates of the k points (in the basis of the reciprocal-lattice\nvectors) for which the electronic energy are given.",
+ "name": "x_cpmd_input_SYSTEM_CUTOFF_parameters",
+ "description": "The parameters for keyword CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_exciting_band_number_of_kpoints"
- ]
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 284,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_DENSITY_CUTOFF",
+ "description": "Set the plane wave energy cutoff for the density. The value is read from the next line. The density cutoff is usally automatically determined from the wavefunction\n\\refkeyword{CUTOFF} via the \\refkeyword{DUAL} factor. With the additional flag {\\bf\nNUMBER} the number of plane waves can be specified directly. This is useful to\ncalculate bulk modulus or properties depending on the volume. The given energy cutoff\nhas to be bigger than the one to have the required plane wave density number.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_energies",
- "description": "$k$-dependent energies of the electronic band structure.",
+ "name": "x_cpmd_input_SYSTEM_DENSITY_CUTOFF_options",
+ "description": "The options given for keyword DENSITY_CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_spin_channels",
- "x_exciting_band_number_of_kpoints",
- "x_exciting_band_number_of_eigenvalues"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_band_value",
- "description": "Bandstructure energy values",
+ "name": "x_cpmd_input_SYSTEM_DENSITY_CUTOFF_parameters",
+ "description": "The parameters for keyword DENSITY_CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 285,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_dos",
- "description": "dos values",
+ "name": "x_cpmd_section_input_SYSTEM_DONOR",
+ "description": "Set the \\refkeyword{CDFT} donor atoms. Parameter NACCR must be specified next to the keyword. NDON $\\in \\mathbb{R}_+$ is the number of Donor Atoms ($N$ being the total\nnumber of atoms). If NDON$>0$ the indices of NDON atoms separated by whitespaces are\nread from the next line else only use an Acceptor group in the CDFT weight.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_dos_energy",
- "description": "energy value for a dos point",
+ "name": "x_cpmd_input_SYSTEM_DONOR_options",
+ "description": "The options given for keyword DONOR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_dos_value",
- "description": "Density of states values",
+ "name": "x_cpmd_input_SYSTEM_DONOR_parameters",
+ "description": "The parameters for keyword DONOR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / joule"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 286,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_fermi_surface",
- "description": "Fermi surface values",
+ "name": "x_cpmd_section_input_SYSTEM_DUAL",
+ "description": "The ratio between the wavefunction energy \\refkeyword{CUTOFF} and the \\refkeyword{DENSITY CUTOFF} is read from the next line.\n\n{\\bf Default} is {\\bf 4}.\n\nThere is little need to change this parameter, except when using ultra-soft\npseudopotentials, where the wavefunction cutoff is very low and the corresponding\ndensity cutoff is too low to represent the augmentation charges accurately. In order\nto maintain good energy conservation and have good convergens of wavefunctions and\nrelated parameters, {\\bf DUAL} needs to be increased to values of 6--10. Warning: You\ncan have some trouble if you use the {\\bf DUAL} option with the symmetrization of the\nelectronic density.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_fermi_energy_fermi_surface",
- "description": "Fermi energy for Fermi surface",
+ "name": "x_cpmd_input_SYSTEM_DUAL_options",
+ "description": "The options given for keyword DUAL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_grid_fermi_surface",
- "description": "number of points in the mesh to calculate the Fermi surface",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_number_of_bands_fermi_surface",
- "description": "Number of bands for fermi surface",
+ "name": "x_cpmd_input_SYSTEM_DUAL_parameters",
+ "description": "The parameters for keyword DUAL.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 287,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_ENERGY_PROFILE",
+ "description": "Perform an energy profile calculation at the end of a wavefunction optimization using the ROKS or ROSS methods.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_of_mesh_points_fermi_surface",
- "description": "Number of mesh points for fermi surface",
+ "name": "x_cpmd_input_SYSTEM_ENERGY_PROFILE_options",
+ "description": "The options given for keyword ENERGY_PROFILE.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_origin_fermi_surface",
- "description": "Origin (in lattice coordinate) of the region where the Fermi surface is calculated",
+ "name": "x_cpmd_input_SYSTEM_ENERGY_PROFILE_parameters",
+ "description": "The parameters for keyword ENERGY_PROFILE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 288,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_EXTERNAL_FIELD",
+ "description": "Applies an external electric field to the system using the Berry phase. The electric field vector in AU is read from the next line.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_values_fermi_surface",
- "description": "Fermi surface values",
+ "name": "x_cpmd_input_SYSTEM_EXTERNAL_FIELD_options",
+ "description": "The options given for keyword EXTERNAL_FIELD.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_exciting_number_of_bands_fermi_surface",
- "x_exciting_number_of_mesh_points_fermi_surface"
- ],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_vectors_fermi_surface",
- "description": "Vectors (in lattice coordinate) defining the region where the Fermi surface is\ncalculated",
+ "name": "x_cpmd_input_SYSTEM_EXTERNAL_FIELD_parameters",
+ "description": "The parameters for keyword EXTERNAL_FIELD.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3,
- 3
- ]
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
+ "m_parent_index": 289,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_lattice_vectors",
- "description": "lattice vectors",
+ "name": "x_cpmd_section_input_SYSTEM_HFX_CUTOFF",
+ "description": "Set an additional cutoff for wavefunctionand density to be used in the calculation of exact exchange. Cutoffs for wavefunctions and densities are read from the next line in\nRydberg units. Defaults are the same cutoffs as for the normal calculation. Only lower\ncutoffs than the defaults can be specified.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_lattice_vector_x",
- "description": "x component of lattice vector",
+ "name": "x_cpmd_input_SYSTEM_HFX_CUTOFF_options",
+ "description": "The options given for keyword HFX_CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_lattice_vector_y",
- "description": "y component of lattice vector",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_lattice_vector_z",
- "description": "z component of lattice vector",
+ "name": "x_cpmd_input_SYSTEM_HFX_CUTOFF_parameters",
+ "description": "The parameters for keyword HFX_CUTOFF.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 290,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_reciprocal_lattice_vectors",
- "description": "reciprocal lattice vectors",
+ "name": "x_cpmd_section_input_SYSTEM_ISOTROPIC_CELL",
+ "description": "Specifies a constraint on the super cell in constant pressure dynamics or geometry optimization. The shape of the cell is held fixed, only the volume changes.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_reciprocal_lattice_vector_x",
- "description": "x component of reciprocal lattice vector",
+ "name": "x_cpmd_input_SYSTEM_ISOTROPIC_CELL_options",
+ "description": "The options given for keyword ISOTROPIC_CELL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_reciprocal_lattice_vector_y",
- "description": "y component of reciprocal lattice vector",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_reciprocal_lattice_vector_z",
- "description": "z component of reciprocal lattice vector",
+ "name": "x_cpmd_input_SYSTEM_ISOTROPIC_CELL_parameters",
+ "description": "The parameters for keyword ISOTROPIC_CELL.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
+ "m_parent_index": 291,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_spin",
- "description": "section for exciting spin treatment",
+ "name": "x_cpmd_section_input_SYSTEM_KPOINTS",
+ "description": "With no option, read in the next line with the number of k-points and for each k-point, read the components in the Cartesian coordinates (units~$2\\pi/a$) and the\nweight.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_spin_treatment",
- "description": "Spin treatment",
+ "name": "x_cpmd_input_SYSTEM_KPOINTS_options",
+ "description": "The options given for keyword KPOINTS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_xc",
- "description": "index for exciting functional",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xc_functional",
- "description": "index for exciting functional",
+ "name": "x_cpmd_input_SYSTEM_KPOINTS_parameters",
+ "description": "The parameters for keyword KPOINTS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
}
@@ -283705,52 +282542,50 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
+ "m_parent_index": 292,
"m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS",
+ "description": "Slater transition-state density with restricted open-shell Kohn-Sham (low spin excited state). Currently works only with ROKS but not with ROSS, ROOTHAAN, or CAS22. See\nRef.~\\cite{lsets}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_forces",
- "description": "Forces acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_options",
+ "description": "The options given for keyword LOW_SPIN_EXCITATION_LSETS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_exciting_number_of_atoms",
- 3
- ],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_IBS_forces",
- "description": "IBS correction to the Force acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_parameters",
+ "description": "The parameters for keyword LOW_SPIN_EXCITATION_LSETS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_exciting_number_of_atoms",
- 3
- ],
- "unit": "newton"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 293,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_LOW_SPIN_EXCITATION",
+ "description": "Use the low spin excited state functional~\\cite{Frank98}. For ROKS calculations, see also the \\refkeyword{ROKS} keyword in the \\&CPMD-section.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_optimization_method",
- "description": "Geometry optimization method",
+ "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_options",
+ "description": "The options given for keyword LOW_SPIN_EXCITATION.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -283759,1427 +282594,493 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_optimization_step",
- "description": "Geometry optimization step",
+ "name": "x_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_parameters",
+ "description": "The parameters for keyword LOW_SPIN_EXCITATION.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 294,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_LSE_PARAMETERS",
+ "description": "Determines the energy expression used in LSE calculations. The two parameters LSEA and LSEB are read from the next line. \\[E = \\mbox{LSEA} \\cdot E(Mixed) + \\mbox{LSEB} \\cdot\nE(Triplet)\\] The default (LSEA $= 2$ and LSEB $= 1$) corresponds to singlet symmetry.\nFor the lowest triplet state, the \\refkeyword{LSE PARAMETERS} must be set to 0 and 1\n(zero times mixed state plus triplet). See ref \\cite{Frank98} for a description of the\nmethod.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_core_forces",
- "description": "core correction to the Force acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_LSE_PARAMETERS_options",
+ "description": "The options given for keyword LSE_PARAMETERS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_exciting_number_of_atoms",
- 3
- ],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_HF_forces",
- "description": "HF correction to the Force acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_LSE_PARAMETERS_parameters",
+ "description": "The parameters for keyword LSE_PARAMETERS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "x_exciting_number_of_atoms",
- 3
- ],
- "unit": "newton"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 295,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_MESH",
+ "description": "The number of {\\bf real space mesh} points in $x-$, $y-$ and $z-$direction is read from the next line. If the values provided by the user are not compatible with the\nplane-wave cutoff or the requirements of the FFT routines the program chooses the next\nbigger valid numbers. {\\bf Default} are the {\\bf minimal values} compatible with the\nenergy cutoff and the {\\bf FFT} requirements.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_IBS_forces_x",
- "description": "x-component of the IBS correction to the Force acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_MESH_options",
+ "description": "The options given for keyword MESH.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_IBS_forces_y",
- "description": "y-component of the IBS correction to the Force acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_MESH_parameters",
+ "description": "The parameters for keyword MESH.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 296,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_MULTIPLICITY",
+ "description": "This keyword only applies to LSD calculations. The multiplicity (2$S$+1) is read from the next line. {\\bf Default} is the {\\bf smallest possible} multiplicity.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_IBS_forces_z",
- "description": "z-component of the IBS correction to the Force acting on the atoms.",
+ "name": "x_cpmd_input_SYSTEM_MULTIPLICITY_options",
+ "description": "The options given for keyword MULTIPLICITY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_core_forces_x",
- "description": "x-component of the core correction to the Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_core_forces_y",
- "description": "y-component of the core correction to the Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_core_forces_z",
- "description": "z-component of the core correction to the Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_HF_forces_x",
- "description": "x-component of the HF Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_HF_forces_y",
- "description": "y-component of the HF Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_HF_forces_z",
- "description": "z-component of the HF Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_forces_x",
- "description": "x-component of the Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_forces_y",
- "description": "y-component of the Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_atom_forces_z",
- "description": "z-component of the Force acting on the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_electron_kinetic_energy",
- "description": "Core-electron kinetic energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_leakage",
- "description": "Core leakage",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_correlation_energy",
- "description": "Correlation energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_coulomb_energy",
- "description": "Coulomb energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_coulomb_potential_energy",
- "description": "Coulomb potential energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_dos_fermi",
- "description": "DOS at Fermi energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_effective_potential_energy",
- "description": "Effective potential energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_electron_nuclear_energy",
- "description": "Electron-nuclear energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_exchange_energy",
- "description": "Exchange energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_fermi_energy",
- "description": "Fermi energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_gap",
- "description": "Estimated fundamental gap",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_forces_x",
- "description": "x component of the force acting on the atom",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_forces_y",
- "description": "y component of the force acting on the atom",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_atom_forces_z",
- "description": "z component of the force acting on the atom",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_dummy",
- "description": "time for scf in geometry optimization",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_maximum_force_magnitude",
- "description": "Maximum force magnitude in geometry optimization",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_geometry_optimization_threshold_force",
- "description": "Value of threshold for the force modulus as convergence criterion of the\ngeometry_optimization_method used in exciting",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_hartree_energy",
- "description": "Hartree energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_interstitial_charge",
- "description": "Interstitial charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_madelung_energy",
- "description": "Madelung energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_nuclear_nuclear_energy",
- "description": "Nuclear-nuclear energy final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_store_total_forces",
- "description": "Temporary storing converged atom forces cartesian",
+ "name": "x_cpmd_input_SYSTEM_MULTIPLICITY_parameters",
+ "description": "The parameters for keyword MULTIPLICITY.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_total_MT_charge",
- "description": "Total charge in muffin-tins",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_XC_potential",
- "description": "XC potential final",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_epsilon_energies",
- "description": "Energies of the dielectric function epsilon",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_epsilon_im",
- "description": "Imaginary part of the dielectric function epsilon",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 44,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_epsilon_re",
- "description": "Real part of the dielectric function epsilon",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 45,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_exciton_amplitude_im",
- "description": "Imaginary part of the transition amplitude",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_excitons"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 46,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_exciton_amplitude_re",
- "description": "Real part of the transition amplitude",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_excitons"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 47,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_exciton_binding_energies",
- "description": "Exciton binding energies",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_excitons"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 48,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_exciton_energies",
- "description": "Exciton energies",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_excitons"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 49,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_exciton_oscillator_strength",
- "description": "Exciton oscillator strength",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_excitons"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 50,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_loss",
- "description": "Loss function",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 51,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_loss_energies",
- "description": "Energies of the loss function",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 52,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_number_of_components",
- "description": "Number of independent components in the dielectric tensor",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 53,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_number_of_energy_points",
- "description": "Energy mesh for the dielectric function, conductivity and loss function",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 54,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_number_of_excitons",
- "description": "Total number of excitons",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 55,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sigma_energies",
- "description": "Energies of the conductivity function sigma",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 56,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sigma_im",
- "description": "Imaginary part of the conductivity function sigma",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 57,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sigma_re",
- "description": "Real part of the conductivity function sigma",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_bse_number_of_components",
- "x_exciting_xs_bse_number_of_energy_points"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 58,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_dielectric_function_local_field",
- "description": "Dielectric function epsilon including local-field effects",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 2,
- "x_exciting_xs_tddft_number_of_q_points",
- "x_exciting_xs_tddft_number_of_components",
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 59,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_dielectric_function_no_local_field",
- "description": "Dielectric function epsilon without local-field effects",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 2,
- "x_exciting_xs_tddft_number_of_q_points",
- "x_exciting_xs_tddft_number_of_components",
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 60,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_dielectric_tensor_no_sym",
- "description": "No-symmetrized static dielectric tensor",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_tddft_number_of_q_points",
- 2,
- 3,
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 61,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_dielectric_tensor_sym",
- "description": "Symmetrized static dielectric tensor",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_tddft_number_of_q_points",
- 2,
- 3,
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 62,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_epsilon_energies",
- "description": "Array containing the set of discrete energy values for the dielectric function\nepsilon.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 63,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_loss_function_local_field",
- "description": "Loss function including local-field effects",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_tddft_number_of_q_points",
- "x_exciting_xs_tddft_number_of_components",
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 64,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_loss_function_no_local_field",
- "description": "Loss function without local-field effects",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_exciting_xs_tddft_number_of_q_points",
- "x_exciting_xs_tddft_number_of_components",
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ]
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 297,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_NSUP",
+ "description": "The number of states of the same spin as the first state is read from the next line. This keyword makes only sense in spin-polarized calculations (keyword\n\\refkeyword{LSD}).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 65,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_number_of_epsilon_values",
- "description": "Gives the number of energy values for the dielectric function epsilon.",
+ "name": "x_cpmd_input_SYSTEM_NSUP_options",
+ "description": "The options given for keyword NSUP.",
"type": {
"type_kind": "python",
- "type_data": "int"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 66,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_number_of_optical_components",
- "description": "Number of independent components in the dielectric function epsilon",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 67,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_number_of_q_points",
- "description": "Number of Q points",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 68,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_optical_component",
- "description": "Value of the independent optical components in the dielectric function epsilon",
+ "name": "x_cpmd_input_SYSTEM_NSUP_parameters",
+ "description": "The parameters for keyword NSUP.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "x_exciting_xs_tddft_number_of_optical_components"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 69,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_sigma_local_field",
- "description": "Sigma including local-field effects",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 2,
- "x_exciting_xs_tddft_number_of_q_points",
- "x_exciting_xs_tddft_number_of_components",
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 70,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_sigma_no_local_field",
- "description": "Sigma without local-field effects",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 2,
- "x_exciting_xs_tddft_number_of_q_points",
- "x_exciting_xs_tddft_number_of_components",
- "x_exciting_xs_tddft_number_of_epsilon_values"
- ]
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_bandstructure",
- "sub_section": "/packages/34/section_definitions/2",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_dos",
- "sub_section": "/packages/34/section_definitions/3",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_fermi_surface",
- "sub_section": "/packages/34/section_definitions/4",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_MT_charge_atom",
- "sub_section": "/packages/34/section_definitions/11",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_MT_moment_atom",
- "sub_section": "/packages/34/section_definitions/12",
- "repeats": true
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
+ "m_parent_index": 298,
"m_parent_sub_section": "section_definitions",
- "name": "System",
- "base_sections": [
- "/packages/1/section_definitions/6"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_SYSTEM_OCCUPATION",
+ "description": "The occupation numbers are read from the next line. This keyword must be preceeded by \\refkeyword{STATES}. The FIXED option fixes the occupation numbers for the\ndiagonalization scheme, otherwise this option is meaningless.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_brillouin_zone_volume",
- "description": "Brillouin zone volume",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter ** 3"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_charge",
- "description": "Core charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_charge_initial",
- "description": "Core charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_electronic_charge",
- "description": "Electronic charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_empty_states",
- "description": "Number of empty states",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_clathrates_atom_labels",
- "description": "Labels of the atoms in the clathrates.",
+ "name": "x_cpmd_input_SYSTEM_OCCUPATION_options",
+ "description": "The options given for keyword OCCUPATION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": [
- "number_of_atoms"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_clathrates_atom_coordinates",
- "description": "Ordered list of the atoms coordinates in the clathrates.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_atoms",
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_clathrates",
- "description": "It indicates whether the system is a clathrate.",
+ "name": "x_cpmd_input_SYSTEM_OCCUPATION_parameters",
+ "description": "The parameters for keyword OCCUPATION.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_gkmax",
- "description": "Maximum length of |G+k| for APW functions",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_gmaxvr",
- "description": "Maximum length of |G|",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 299,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_POINT_GROUP",
+ "description": "The point group symmetry of the system can be specified in the next line. With the keyword {\\sl AUTO} in the next line, the space group is determined automatically. This\naffects the calculation of nuclear forces and ionic positions. The electronic density\nand nuclear forces are symmetrized in function of point group symmetry. The group\nnumber is read from the next line. Crystal symmetry groups:",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_gvector_size_x",
- "description": "G-vector grid size x",
+ "name": "x_cpmd_input_SYSTEM_POINT_GROUP_options",
+ "description": "The options given for keyword POINT_GROUP.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_gvector_size_y",
- "description": "G-vector grid size y",
+ "name": "x_cpmd_input_SYSTEM_POINT_GROUP_parameters",
+ "description": "The parameters for keyword POINT_GROUP.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 300,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_POISSON_SOLVER",
+ "description": "This keyword determines the method for the solution of the Poisson equation for isolated systems. Either Hockney's method~\\cite{Hockney70} or Martyna and Tuckerman's\nmethod~\\cite{Martyna99} is used. The smoothing parameter (for Hockney's method) or $L\n\\times \\alpha$ for Tuckerman's method can be read from the next line using the {\\bf\nPARAMETER} keyword. For more information about the usage of this parameter see also\nsection \\ref{hints:symm0}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_gvector_size_z",
- "description": "G-vector grid size z",
+ "name": "x_cpmd_input_SYSTEM_POISSON_SOLVER_options",
+ "description": "The options given for keyword POISSON_SOLVER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_gvector_size",
- "description": "G-vector grid size",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_gvector_total",
- "description": "G-vector total",
+ "name": "x_cpmd_input_SYSTEM_POISSON_SOLVER_parameters",
+ "description": "The parameters for keyword POISSON_SOLVER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 301,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_POLYMER",
+ "description": "Assume {\\bf periodic boundary} condition in {\\bf $x$-direction}. % You also need to set the 'cluster option' (i.e. \\refkeyword{SYMMETRY} 0).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_hamiltonian_size",
- "description": "Maximum Hamiltonian size",
+ "name": "x_cpmd_input_SYSTEM_POLYMER_options",
+ "description": "The options given for keyword POLYMER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_kpoint_offset_x",
- "description": "K-points offset x component",
+ "name": "x_cpmd_input_SYSTEM_POLYMER_parameters",
+ "description": "The parameters for keyword POLYMER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 302,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_PRESSURE",
+ "description": "The {\\bf external pressure} on the system is read from the next line (in {\\bf kbar}).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_kpoint_offset_y",
- "description": "K-points offset y component",
+ "name": "x_cpmd_input_SYSTEM_PRESSURE_options",
+ "description": "The options given for keyword PRESSURE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_kpoint_offset_z",
- "description": "K-points offset z component",
+ "name": "x_cpmd_input_SYSTEM_PRESSURE_parameters",
+ "description": "The parameters for keyword PRESSURE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_kpoint_offset",
- "description": "K-points offset",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ]
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 303,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_REFERENCE_CELL",
+ "description": "This cell is used to calculate the Miller indices in a constant pressure simulation. This keyword is only active together with the option {\\bf PARRINELLO-RAHMAN}. The\nparameters specifying the reference (super) cell are read from the next line. Six\nnumbers in the following order have to be provided: $a$, $b/a$, $c/a$, $\\cos \\alpha$,\n$\\cos \\beta$, $\\cos \\gamma$. The keywords {\\bf ABSOLUTE} and {\\bf DEGREE } are\ndescribed in {\\bf CELL} option.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_lmaxapw",
- "description": "Angular momentum cut-off for the APW functions",
+ "name": "x_cpmd_input_SYSTEM_REFERENCE_CELL_options",
+ "description": "The options given for keyword REFERENCE_CELL.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_lo",
- "description": "Total number of local-orbitals",
+ "name": "x_cpmd_input_SYSTEM_REFERENCE_CELL_parameters",
+ "description": "The parameters for keyword REFERENCE_CELL.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_nuclear_charge",
- "description": "Nuclear charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 304,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_SCALE",
+ "description": "{\\bf Scale atomic coordinates} of the system with the lattice constants (see {\\bf CELL}). You can indicate an additional scale for each axis with the options {\\bf SX},\n{\\bf SY} and {\\bf SZ}. For instance, if you indicate SX=sxscale, you give your\nx-coordinates between $0.$ and sxscale (by default $1.$). This is useful when you use\nmany primitive cells. With the keyword {\\bf CARTESIAN}, you specify that the given\ncoordinates are in Cartesian basis, otherwise the default with the {\\bf SCALE} option\nis in direct lattice basis. In all cases, the coordinates are multiplied by the\nlattice constants. If this keyword is present an output file GEOMETRY.scale is\nwritten. This file contains the lattice vectors in \\AA and atomic units together with\nthe atomic coordinates in the direct lattice basis.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_kpoint_x",
- "description": "number k-points x",
+ "name": "x_cpmd_input_SYSTEM_SCALE_options",
+ "description": "The options given for keyword SCALE.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_kpoint_y",
- "description": "number k-points y",
+ "name": "x_cpmd_input_SYSTEM_SCALE_parameters",
+ "description": "The parameters for keyword SCALE.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 305,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_STATES",
+ "description": "The number of states used in the calculation is read from the next line. This keyword has to preceed the keyword {\\bf OCCUPATION}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_kpoint_z",
- "description": "number k-points z",
+ "name": "x_cpmd_input_SYSTEM_STATES_options",
+ "description": "The options given for keyword STATES.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_kpoint_grid",
- "description": "kpoint grid",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_kpoints",
- "description": "number k-points",
+ "name": "x_cpmd_input_SYSTEM_STATES_parameters",
+ "description": "The parameters for keyword STATES.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 306,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_SURFACE",
+ "description": "By default, if nothing is specified, assume {\\bf periodic boundary} condition in {\\bf $x$- and $y$-direction}. With the extra keywords {\\sl XY}, {\\sl YZ} or {\\sl ZX}, the\nperiodicity of the systems is assumed to be along $(x,y)$, $(y,z)$ or $(z,x)$,\nrespectively. % You also need to set the 'cluster option' (i.e.\n\\refkeyword{SYMMETRY} 0).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_of_atoms",
- "description": "The number of atoms in the unit cell",
+ "name": "x_cpmd_input_SYSTEM_SURFACE_options",
+ "description": "The options given for keyword SURFACE.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_potential_mixing",
- "description": "Mixing type for potential",
+ "name": "x_cpmd_input_SYSTEM_SURFACE_parameters",
+ "description": "The parameters for keyword SURFACE.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 307,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_SYMMETRIZE_COORDINATES",
+ "description": "{\\bf Input coordinates} are {\\bf symmetrized} according to the {\\bf point group} specified. This only makes sense when the structure already is close to the symmetric\none.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_pw",
- "description": "Maximum number of plane-waves",
+ "name": "x_cpmd_input_SYSTEM_SYMMETRIZE_COORDINATES_options",
+ "description": "The options given for keyword SYMMETRIZE_COORDINATES.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_rgkmax",
- "description": "Radius MT * Gmax",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_species_rtmin",
- "description": "Chemical species with radius RT * Gmax",
+ "name": "x_cpmd_input_SYSTEM_SYMMETRIZE_COORDINATES_parameters",
+ "description": "The parameters for keyword SYMMETRIZE_COORDINATES.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_simulation_reciprocal_cell",
- "description": "Reciprocal lattice vectors (in Cartesian coordinates) of the simulation cell. The\nfirst index runs over the $x,y,z$ Cartesian coordinates, and the second index runs\nover the 3 lattice vectors.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3,
- 3
- ],
- "unit": "meter"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 308,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_SYMMETRY",
+ "description": "The {\\bf supercell symmetry type} is read from the next line. You can put a number or a keyword. {\\small \\begin{description} \\renewcommand{\\makelabel}[1]{\\hbox to 2em\n{\\hfill#1}} \\item[0] {\\bf ISOLATED} system in a cubic/orthorhombic\nbox~\\cite{Hockney70,Landman} with ISOLATED MOLECULE option activated. By default the\nHockney method (see \\refkeyword{POISSON SOLVER}) is used for solving the Poisson\nequations. You can use this option in combination with \\refkeyword{POLYMER} or\n\\refkeyword{SURFACE} for systems that are periodic in only 1 or 2 dimensions. The\ndefault Poisson solver is MORTENSEN in this case. See the Hints and Tricks section for\nsome additional requirements when calculating isolated system. \\item[1] Simple {\\bf\nCUBIC} \\item[2] {\\bf FACE CENTERED CUBIC} ({\\bf FCC}) \\item[3] {\\bf BODY CENTERED\nCUBIC} ({\\bf BCC}) \\item[4] {\\bf HEXAGONAL} \\item[5] {\\bf TRIGONAL} or {\\bf\nRHOMBOHEDRAL} \\item[6] {\\bf TETRAGONAL} \\item[7] {\\bf BODY CENTRED TETRAGONAL} ({\\bf\nBCT}) \\item[8] {\\bf ORTHORHOMBIC} \\item[12] {\\bf MONOCLINIC} \\item[14] {\\bf\nTRICLINIC} \\end{description} } Warning: This keyword should not be used with the\nkeyword {\\bf CELL VECTORS}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_smearing_type",
- "description": "Smearing scheme for KS occupancies",
+ "name": "x_cpmd_input_SYSTEM_SYMMETRY_options",
+ "description": "The options given for keyword SYMMETRY.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -285188,163 +283089,100 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_smearing_width",
- "description": "Smearing width for KS occupancies",
+ "name": "x_cpmd_input_SYSTEM_SYMMETRY_parameters",
+ "description": "The parameters for keyword SYMMETRY.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_unit_cell_volume",
- "description": "unit cell volume",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter ** 3"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 309,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_TESR",
+ "description": "The number of additional supercells included in the real space sum for the Ewald term is read from the next line. Default is 0, for small unit cells larger values (up to 8)\nhave to be used.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_valence_charge",
- "description": "Valence charge",
+ "name": "x_cpmd_input_SYSTEM_TESR_options",
+ "description": "The options given for keyword TESR.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_valence_charge_initial",
- "description": "Valence charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_valence_states",
- "description": "Total number of valence states",
+ "name": "x_cpmd_input_SYSTEM_TESR_parameters",
+ "description": "The parameters for keyword TESR.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_wigner_radius",
- "description": "Effective Wigner radius",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 310,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_SYSTEM_WCUT",
+ "description": "Set the radial \\refkeyword{CDFT} weight cutoff for all atom species to CUT, which is specified next to the keyword. Default is a species specific cutoff at the distance\nwhere the magnitude of the respective promolecular density is smaller than $10^{-6}$.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_of_bravais_lattice_symmetries",
- "description": "Number of Bravais lattice symmetries",
+ "name": "x_cpmd_input_SYSTEM_WCUT_options",
+ "description": "The options given for keyword WCUT.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_number_of_crystal_symmetries",
- "description": "Number of crystal symmetries",
+ "name": "x_cpmd_input_SYSTEM_WCUT_parameters",
+ "description": "The parameters for keyword WCUT.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_atoms_group",
- "sub_section": "/packages/34/section_definitions/1",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_lattice_vectors",
- "sub_section": "/packages/34/section_definitions/5",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_reciprocal_lattice_vectors",
- "sub_section": "/packages/34/section_definitions/6",
- "repeats": true
- },
- {
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- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_spin",
- "sub_section": "/packages/34/section_definitions/7",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_xc",
- "sub_section": "/packages/34/section_definitions/8",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
+ "m_parent_index": 311,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_MT_charge_atom",
- "description": "atom-resolved charges in muffin tins",
+ "name": "x_cpmd_section_input_SYSTEM_WGAUSS",
+ "description": "Use Gaussian weight functions instead of Hirshfeld promolecular orbitals in the \\refkeyword{CDFT} weight. Parameter NWG is specified next to the keyword and has to be\nequal to the number of different atom species in the calculation. The Gaussian widths\n$\\sigma_i$ of the species $i$ are read from subsequent lines.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_charge_atom_index",
- "description": "index of the atom with muffin-tin charge",
+ "name": "x_cpmd_input_SYSTEM_WGAUSS_options",
+ "description": "The options given for keyword WGAUSS.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
@@ -285352,45 +283190,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_charge_atom_symbol",
- "description": "chemical symbol of the atom with muffin-tin charge",
+ "name": "x_cpmd_input_SYSTEM_WGAUSS_parameters",
+ "description": "The parameters for keyword WGAUSS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_charge_atom_value",
- "description": "value of the muffin-tin charge on atom",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
+ "m_parent_index": 312,
"m_parent_sub_section": "section_definitions",
- "name": "x_exciting_section_MT_moment_atom",
- "description": "atom-resolved moments in muffin tins",
+ "name": "x_cpmd_section_input_SYSTEM_ZFLEXIBLE_CELL",
+ "description": "Specifies a constraint on the super cell in constant pressure dynamics or geometry optimizations. The supercell may only shrink or grow in z-direction. Should be very\nuseful for ``dense slab'' configurations, e.g. a water layer between solid slabs.\n\\textbf{Please note:} this is by no means intended to give a statistically meaningful\nensemble, but merely to provide a tool for efficient equilibration of a specific class\nof system.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_moment_atom_index",
- "description": "index of the atom with muffin-tin moment",
+ "name": "x_cpmd_input_SYSTEM_ZFLEXIBLE_CELL_options",
+ "description": "The options given for keyword ZFLEXIBLE_CELL.",
"type": {
"type_kind": "python",
- "type_data": "int"
+ "type_data": "str"
},
"shape": []
},
@@ -285398,463 +283223,383 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_moment_atom_symbol",
- "description": "chemical symbol of the atom with muffin-tin moment",
+ "name": "x_cpmd_input_SYSTEM_ZFLEXIBLE_CELL_parameters",
+ "description": "The parameters for keyword ZFLEXIBLE_CELL.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_MT_moment_atom_value",
- "description": "value of the muffin-tin moment on atom",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ],
- "unit": "coulomb * meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
+ "m_parent_index": 313,
"m_parent_sub_section": "section_definitions",
- "name": "ScfIteration",
- "base_sections": [
- "/packages/2/section_definitions/33"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_SYSTEM",
+ "description": "Simulation cell and plane wave parameters (\\textbf{required}).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_charge_convergence",
- "description": "exciting charge convergence",
+ "name": "x_cpmd_input_SYSTEM_default_keyword",
+ "description": "The parameters that are present in the section SYSTEM even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "coulomb"
+ "shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_ACCEPTOR",
+ "sub_section": "/packages/32/section_definitions/272",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_electron_kinetic_energy",
- "description": "Core-electron kinetic energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_ANGSTROM",
+ "sub_section": "/packages/32/section_definitions/273",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_charge",
- "description": "Core charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_CELL",
+ "sub_section": "/packages/32/section_definitions/274",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_valence_charge",
- "description": "Valence charge",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_CHARGE",
+ "sub_section": "/packages/32/section_definitions/275",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_core_leakage",
- "description": "Core leakage",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_CHECK_SYMMETRY",
+ "sub_section": "/packages/32/section_definitions/276",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_correlation_energy",
- "description": "Correlation energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_CLASSICAL_CELL",
+ "sub_section": "/packages/32/section_definitions/277",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_coulomb_energy",
- "description": "Coulomb energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_CLUSTER",
+ "sub_section": "/packages/32/section_definitions/278",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_coulomb_potential_energy",
- "description": "Coulomb potential energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_CONSTANT_CUTOFF",
+ "sub_section": "/packages/32/section_definitions/279",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_dos_fermi",
- "description": "DOS at Fermi energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_COUPLINGS_LINRES",
+ "sub_section": "/packages/32/section_definitions/280",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "quantities",
- "name": "x_exciting_effective_potential_convergence",
- "description": "exciting effective potential convergence",
- "type": {
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- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/281",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "quantities",
- "name": "x_exciting_force_convergence",
- "description": "exciting force convergence",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "newton"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/282",
+ "repeats": true
},
{
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- "m_parent_sub_section": "quantities",
- "name": "x_exciting_effective_potential_energy",
- "description": "Effective potential energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/283",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_electron_nuclear_energy",
- "description": "Electron-nuclear energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_DENSITY_CUTOFF",
+ "sub_section": "/packages/32/section_definitions/284",
+ "repeats": true
},
{
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- "name": "x_exciting_energy_convergence",
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- "type": {
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- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/285",
+ "repeats": true
},
{
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- "name": "x_exciting_exchange_energy",
- "description": "Exchange energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_DUAL",
+ "sub_section": "/packages/32/section_definitions/286",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_exciting_fermi_energy",
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- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/287",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
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- "type": {
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- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/288",
+ "repeats": true
},
{
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- "type_data": "float64"
- },
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- "unit": "newton"
+ "m_parent_sub_section": "sub_sections",
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},
{
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+ "repeats": true
+ },
+ {
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- "type": {
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- "type_data": "float64"
- },
- "shape": [],
- "unit": "coulomb"
+ "m_parent_sub_section": "sub_sections",
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+ "sub_section": "/packages/32/section_definitions/291",
+ "repeats": true
},
{
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- },
- "shape": [],
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+ "m_parent_sub_section": "sub_sections",
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{
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- },
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{
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- },
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- "unit": "coulomb"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_MULTIPLICITY",
+ "sub_section": "/packages/32/section_definitions/296",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_XC_potential",
- "description": "XC potential",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_NSUP",
+ "sub_section": "/packages/32/section_definitions/297",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_interstitial_moment",
- "description": "Interstitial moment",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ],
- "unit": "coulomb * meter"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_OCCUPATION",
+ "sub_section": "/packages/32/section_definitions/298",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_total_MT_moment",
- "description": "Total moment in muffin-tins",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ],
- "unit": "coulomb * meter"
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_POINT_GROUP",
+ "sub_section": "/packages/32/section_definitions/299",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_total_moment",
- "description": "Total moment",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ],
- "unit": "coulomb * meter"
- }
- ],
- "sub_sections": [
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_POISSON_SOLVER",
+ "sub_section": "/packages/32/section_definitions/300",
+ "repeats": true
+ },
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
+ "m_parent_index": 29,
"m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_MT_charge_atom_scf_iteration",
- "sub_section": "/packages/34/section_definitions/11",
+ "name": "x_cpmd_section_input_SYSTEM_POLYMER",
+ "sub_section": "/packages/32/section_definitions/301",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
+ "m_parent_index": 30,
"m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_MT_moment_atom_scf_iteration",
- "sub_section": "/packages/34/section_definitions/12",
+ "name": "x_cpmd_section_input_SYSTEM_PRESSURE",
+ "sub_section": "/packages/32/section_definitions/302",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 31,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_REFERENCE_CELL",
+ "sub_section": "/packages/32/section_definitions/303",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 32,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_SCALE",
+ "sub_section": "/packages/32/section_definitions/304",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 33,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_STATES",
+ "sub_section": "/packages/32/section_definitions/305",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 34,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_SURFACE",
+ "sub_section": "/packages/32/section_definitions/306",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 35,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_SYMMETRIZE_COORDINATES",
+ "sub_section": "/packages/32/section_definitions/307",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 36,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_SYMMETRY",
+ "sub_section": "/packages/32/section_definitions/308",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 37,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_TESR",
+ "sub_section": "/packages/32/section_definitions/309",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 38,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_WCUT",
+ "sub_section": "/packages/32/section_definitions/310",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 39,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_WGAUSS",
+ "sub_section": "/packages/32/section_definitions/311",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 40,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM_ZFLEXIBLE_CELL",
+ "sub_section": "/packages/32/section_definitions/312",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
+ "m_parent_index": 314,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_input_TDDFT_DAVIDSON_RDIIS",
+ "description": "This keyword controls the residual DIIS method for TDDFT diagonalization. This method is used at the end of a DAVIDSON diagonalization for roots that are not yet converged.\nThe first number gives the maxium iterations, the second the maximum allowed restarts,\nand the third the maximum residual allowed when the method is invoked.\n\n\\textbf{Default} values are \\defaultvalue{20}, \\defaultvalue{3} and\n\\defaultvalue{$10^{-3}$}.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_dummy",
- "description": "dummy metadata for debuging purposes",
+ "name": "x_cpmd_input_TDDFT_DAVIDSON_RDIIS_options",
+ "description": "The options given for keyword DAVIDSON_RDIIS.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -285862,109 +283607,95 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_volume_optimization",
- "description": "If the volume optimization is performed.",
+ "name": "x_cpmd_input_TDDFT_DAVIDSON_RDIIS_parameters",
+ "description": "The parameters for keyword DAVIDSON_RDIIS.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_energy_change",
- "description": "Specifies the threshold for the x_exciting_energy_total_scf_iteration change\nbetween two subsequent self-consistent field (SCF) iterations.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_potential_change_list",
- "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_potential_change",
- "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 315,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_DIAGONALIZER",
+ "description": "Specify the iterative diagonalizer to be used. \\textbf{Defaults} are {\\sl DAVIDSON} for the Tamm--Dancoff method, {\\sl NONHERMIT} (a\nnon-hermitian Davidson method) for TDDFT LR and {\\sl PCG} (Conjugate gradients) for\nthe optimized subspace method. The additional keyword {\\sl MINIMIZE} applies to the\nPCG method only. It forces a line minimization with quadratic search.\n\n\\textbf{Default} is \\defaultvalue{not to use line minimization}.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_charge_change_list",
- "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
+ "name": "x_cpmd_input_TDDFT_DIAGONALIZER_options",
+ "description": "The options given for keyword DIAGONALIZER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_charge_change",
- "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
+ "name": "x_cpmd_input_TDDFT_DIAGONALIZER_parameters",
+ "description": "The parameters for keyword DIAGONALIZER.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "coulomb"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 316,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_EXTPOT",
+ "description": "Non adiabatic (nonadiabatic, non-adiabatic) Tully's trajectory surface hopping dynamics using TDDFT energies and forces, coupled with an external\nfield~\\cite{tavernelli2010}. To be used together with the keywords\n\\refkeyword{MOLECULAR DYNAMICS} BO, \\refkeyword{TDDFT} in the \\&CPMD section, and\n\\refkeyword{T-SHTDDFT} in the \\&TDDFT section. Do NOT use the keyword\n\\refkeyword{T-SHTDDFT} together with the keyword \\refkeyword{SURFACE HOPPING} in\n\\&CPMD, which invokes the SH scheme based on \\refkeyword{ROKS}~\\cite{surfhop} (see\n\\refkeyword{SURFACE HOPPING}). This keyword follow the same principle as described for\nthe keyword \\refkeyword{T-SHTDDFT}, except that, in the present dynamics, the\ntrajectory starts on the ground state and is coupled with an external field through\nthe equations of motion for the amplitudes of Tully's trajectory surface hopping.\nAccording to the evolution of the amplitudes of the different excited states, the\nrunning trajectory can jump on an excited state. From there, deactivation through\nnonradiative processes is possible, within the normal trajectory surface hopping\nscheme. Parameter \\textit{aampl}, \\textit{adir}, \\textit{afreq}, and \\textit{apara1}\nare read from the next line. The amplitude of the vector potential is provided in\n\\textit{aampl} and its polarization is given in \\textit{adir} (1 = x-polarized, 2 =\ny-polarized, 3 = z-polarized, 4 = all components). The keyword \\textit{afreq} gives\nthe frequency of the field and \\textit{apara1} is a free parameter for a specific\nuser-specified pulse. Important points: the applied electromagnetic field needs to be\nhard coded in the subroutine sh\\_tddft.F, in the subroutine SH\\_EXTPOT. The vector\npotential is used for the coupling with the amplitudes equations. Be careful to use a\ntime step small enough for a correct description of the pulse. The pulse is printed in\nthe file SH\\_EXTPT.dat (step, A(t), E(t)).",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_force_change_list",
- "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF\nrun.",
+ "name": "x_cpmd_input_TDDFT_EXTPOT_options",
+ "description": "The options given for keyword EXTPOT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_scf_threshold_force_change",
- "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF\nrun",
+ "name": "x_cpmd_input_TDDFT_EXTPOT_parameters",
+ "description": "The parameters for keyword EXTPOT.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "newton"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 317,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_FORCE_STATE",
+ "description": "The state for which the forces are calculated is read from the next line. Default is for state 1.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_electronic_structure_method",
- "description": "String identifying the used electronic structure method. Allowed values are BSE\nand TDDFT. Temporary metadata to be canceled when BSE and TDDFT will be added to\npublic metadata electronic_structure_method",
+ "name": "x_cpmd_input_TDDFT_FORCE_STATE_options",
+ "description": "The options given for keyword FORCE_STATE.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -285973,121 +283704,163 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_broadening",
- "description": "Lorentzian broadening applied to the spectra.",
+ "name": "x_cpmd_input_TDDFT_FORCE_STATE_parameters",
+ "description": "The parameters for keyword FORCE_STATE.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 318,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_LOCALIZATION",
+ "description": "Use localized orbitals in the TDDFT calculation. Default is to use canonical orbitals.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_angular_momentum_cutoff",
- "description": "Angular momentum cutoff of the spherical harmonics expansion of the dielectric\nmatrix.",
+ "name": "x_cpmd_input_TDDFT_LOCALIZATION_options",
+ "description": "The options given for keyword LOCALIZATION.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_antiresonant",
- "description": "If the anti-resonant part of the Hamiltonian is used for the BSE spectrum",
+ "name": "x_cpmd_input_TDDFT_LOCALIZATION_parameters",
+ "description": "The parameters for keyword LOCALIZATION.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 319,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_MOLECULAR_STATES",
+ "description": "Calculate and group Kohn--Sham orbitals into molecular states for a TDDFT calculation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_number_of_bands",
- "description": "Range of bands included for the BSE calculation. The first pair of numbers\ncorresponds to the band index for local orbitals and valence states (counted from\nthe lowest eigenenergy), the second pair corresponds to the band index of the\nconduction states (counted from the Fermi level).",
+ "name": "x_cpmd_input_TDDFT_MOLECULAR_STATES_options",
+ "description": "The options given for keyword MOLECULAR_STATES.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 4
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_rgkmax",
- "description": "Smallest muffin-tin radius times gkmax.",
+ "name": "x_cpmd_input_TDDFT_MOLECULAR_STATES_parameters",
+ "description": "The parameters for keyword MOLECULAR_STATES.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 320,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_PCG_PARAMETER",
+ "description": "The parameters for the PCG diagonalization are read from the next line. If {\\sl MINIMIZE} was used in the \\refkeyword{DIAGONALIZER} then the total number of steps\n(default 100) and the convergence criteria (default $10^{-8}$) are read from the next\nline. Without minimization in addition the step length (default 0.5) has also to be\ngiven.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sciavbd",
- "description": "if the body of the screened Coulomb interaction is averaged (q=0).",
+ "name": "x_cpmd_input_TDDFT_PCG_PARAMETER_options",
+ "description": "The options given for keyword PCG_PARAMETER.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sciavqbd",
- "description": "if the body of the screened Coulomb interaction is averaged (q!=0).",
+ "name": "x_cpmd_input_TDDFT_PCG_PARAMETER_parameters",
+ "description": "The parameters for keyword PCG_PARAMETER.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 321,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_PROPERTY",
+ "description": "Calculate properties of excited states at the end of an \\refkeyword{ELECTRONIC SPECTRA} calculations. default is to calculate properties for all states. Adding the\nkeyword {\\bf STATE} allows to restrict the calculation to only one state. The number\nof the state is read from the next line.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sciavqhd",
- "description": "if the head of the screened Coulomb interaction is averaged (q=0).",
+ "name": "x_cpmd_input_TDDFT_PROPERTY_options",
+ "description": "The options given for keyword PROPERTY.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sciavqwg",
- "description": "if the wings of the screened Coulomb interaction is averaged (q=0).",
+ "name": "x_cpmd_input_TDDFT_PROPERTY_parameters",
+ "description": "The parameters for keyword PROPERTY.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 322,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_REORDER_LOCAL",
+ "description": "Reorder the localized states according to a distance criteria. The number of reference atoms is read from the next line. On the following line the position of the reference\natoms within the set of all atoms has to be given. The keyword \\refkeyword{LOCALIZE}\nis automatically set. The minimum distance of the center of charge of each state to\nthe reference atoms is calculated and the states are ordered with respect to\ndecreasing distance. Together with the {\\sl SUBSPACE} option in a \\refkeyword{TAMM-\nDANCOFF} calculation this can be used to select specific states for a calculation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_sciavtype",
- "description": "how the screened Coulomb interaction matrix is averaged",
+ "name": "x_cpmd_input_TDDFT_REORDER_LOCAL_options",
+ "description": "The options given for keyword REORDER_LOCAL.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -286096,462 +283869,469 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_type",
- "description": "which parts of the BSE Hamiltonian is considered. Possible values are IP, RPA,\nsinglet, triplet.",
+ "name": "x_cpmd_input_TDDFT_REORDER_LOCAL_parameters",
+ "description": "The parameters for keyword REORDER_LOCAL.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 323,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_REORDER",
+ "description": "Reorder the canonical Kohn--Sham orbitals prior to a TDDFT calculation. The number of states to be reordered is read from the next line. On the following line the final\nrank of each states has to be given. The first number given corresponds to the HOMO,\nthe next to the HOMO - 1 and so on. All states down to the last one changed have to be\nspecified, no holes are allowed. This keyword can be used together with the {\\sl\nSUBSPACE} option in a \\refkeyword{TAMM-DANCOFF} calculation to select arbitrary\nstates. Default is to use the ordering of states according to the Kohn--Sham\neigenvalues.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xas",
- "description": "X-ray absorption spectrum",
+ "name": "x_cpmd_input_TDDFT_REORDER_options",
+ "description": "The options given for keyword REORDER.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xas_number_of_bands",
- "description": "Range of bands included for the BSE calculation. The pair corresponds to the band\nindex of the conduction states (counted from the Fermi level).",
+ "name": "x_cpmd_input_TDDFT_REORDER_parameters",
+ "description": "The parameters for keyword REORDER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 2
- ]
- },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 324,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT_ROTATION_PARAMETER",
+ "description": "The parameters for the orbital rotations in an optimized subspace calculation (see \\refkeyword{TAMM-DANCOFF}) are read from the next line. The total number of iterations\n(default 50), the convergence criteria (default $10^{-6}$) and the step size (default\n0.5) have to be given.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xasatom",
- "description": "Atom number for which the XAS is calculated.",
+ "name": "x_cpmd_input_TDDFT_ROTATION_PARAMETER_options",
+ "description": "The options given for keyword ROTATION_PARAMETER.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xasedge",
- "description": "Defines the initial states of the XAS calculation.",
+ "name": "x_cpmd_input_TDDFT_ROTATION_PARAMETER_parameters",
+ "description": "The parameters for keyword ROTATION_PARAMETER.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 325,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_TDDFT",
+ "description": "Input for TDDFT calculations",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xasspecies",
- "description": "Species number for which the XAS is calculated..",
+ "name": "x_cpmd_input_TDDFT_default_keyword",
+ "description": "The parameters that are present in the section TDDFT even without a keyword.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_DAVIDSON_RDIIS",
+ "sub_section": "/packages/32/section_definitions/314",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_gqmax",
- "description": "G vector cutoff for the plane-waves matrix elements.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_DIAGONALIZER",
+ "sub_section": "/packages/32/section_definitions/315",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_lmaxapw",
- "description": "Angular momentum cut-off for the APW functions.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_EXTPOT",
+ "sub_section": "/packages/32/section_definitions/316",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_ngridk",
- "description": "k-point mesh for the excited states calculation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_FORCE_STATE",
+ "sub_section": "/packages/32/section_definitions/317",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_ngridq",
- "description": "q-point mesh for the excited states calculation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_LOCALIZATION",
+ "sub_section": "/packages/32/section_definitions/318",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_number_of_empty_states",
- "description": "Number of empty states used in the calculation of the response function.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_MOLECULAR_STATES",
+ "sub_section": "/packages/32/section_definitions/319",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_rgkmax",
- "description": "Smallest muffin-tin radius times gkmax.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_PCG_PARAMETER",
+ "sub_section": "/packages/32/section_definitions/320",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_scissor",
- "description": "Scissor operator",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_PROPERTY",
+ "sub_section": "/packages/32/section_definitions/321",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_screening_ngridk",
- "description": "k-point mesh for the calculation of the screening.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_REORDER_LOCAL",
+ "sub_section": "/packages/32/section_definitions/322",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_screening_number_of_empty_states",
- "description": "Number of empty states used in the calculation of the screening.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_REORDER",
+ "sub_section": "/packages/32/section_definitions/323",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT_ROTATION_PARAMETER",
+ "sub_section": "/packages/32/section_definitions/324",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 326,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_VDW_VDW_PARAMETERS",
+ "description": "Parameters for empirical van der Waals correction schemes are set with the keyword. This requires the \\refkeyword{VDW CORRECTION} keyword to be set in the \\&CPMD section.\nFor Grimme's {\\bf DFT-D2} type (see below) an automatic assignment of the parameters\ncan be requested by putting {\\bf ALL DFT-D2} on the next line. Otherwise the number of\npairs {\\itshape NVDW} is read from the next line and followed by {\\itshape NVDW} lines\nof parameters: {\\itshape TYPE}, $\\alpha$, $\\beta$, $C_6^{\\alpha\\beta}$,\n$R_0^{\\alpha\\beta}$, and $d$ for each pair of atom types $\\alpha$ and $\\beta$, where\n$\\alpha$ and $\\beta$ are the indexes of pseudopotentials (and their associated groups\nof atoms) in the order they are listed in the \\&ATOMS section. For type {\\bf DFT-D2}\nonly $\\alpha$ and $\\beta$ are required. If the other parameters are ommited the\ninternal table of parameters is used. % Note: References to two papers by R. LeSar\nhave % been removed from this entry because Elstner's % damping function is quite\ndifferent from LeSars, % Elstner does not reference LeSar's work, % and LeSar's\ndamping function was adopted from % earlier work (ie., LeSar was not the first to %\nuse such corrections.) It does appear that % LeSar's function may be in the CPMD\nsource code, % but it is commented out. A presently implemented damped dispersion\nmodel, described by M. Elstner {\\itshape et al.}\\cite{Elstner}, having the same form\nas that constructed by Mooij {\\itshape et al.}\\cite{mooij:99}, is activated by\nspecifying {\\bf C6} as {\\itshape TYPE}. This model is expressed as % Elstner's\nDamping function: \\begin{equation} \\label{elstner-damping-function} %\\ref{elstner-\ndamping-function} E_{vdW} = \\sum_{ij}\n\\frac{C_6^{\\alpha\\beta}}{{R^{\\alpha\\beta}_{ij}}^6} \\left(1 - \\exp{ \\left[-d\n\\left(\\frac{R^{\\alpha\\beta}_{ij}}{R^{\\alpha\\beta}_0} \\right)^7 \\right]} \\right)^4.\n\\end{equation} A table of parameters appropriate for this particular model, using the\nPBE and BLYP functionals, is available \\cite{williams-vdw:06}. Alternatively Van der\nWaals correction according to Grimme can be used \\cite{Grimme06} by selecting\n{\\itshape TYPE} {\\bf DFT-D2}. \\begin{equation} E_{disp} = - s_6 \\sum_{i=1}^{N_{at} -1}\n\\sum_{j=i+1}^{N_{at}} \\frac{C_6^{ij}}{R_{ij}^6} f_{dmp} (R_{ij}) \\end{equation} The\nvalues of $C_6$ and $R_0$ are not specific that are used by this method are taken from\n\\cite{Grimme06} and stored internally (see above for details). Namely, all elements\nfrom H ($Z=1$) to Rn ($Z=86$) are available, whereas elements beyond Rn give by\ndefault a zero contribution. Note that the parameter $s_6$ depends on the functional\nused and has to be provided consistently with the DFT one chosen for the calculation.\nThe following line has to be added {S6GRIMME} and the type of functional is read from\nthe next line. One of the following labels has to be provided: {BP86, BLYP, B3LYP,\nPBE, TPSS, REVPBE, PBE0}. Note that Grimme vdW does not support other functionals.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_screening_rgkmax",
- "description": "Smallest muffin-tin radius times gkmax.",
+ "name": "x_cpmd_input_VDW_VDW_PARAMETERS_options",
+ "description": "The options given for keyword VDW_PARAMETERS.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_screening_type",
- "description": "Type of screening used in the calculations. POssible values are full, diag,\nnoinvdiag, longrange.",
+ "name": "x_cpmd_input_VDW_VDW_PARAMETERS_parameters",
+ "description": "The parameters for keyword VDW_PARAMETERS.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 327,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_VDW_WANNIER_CORRECTION",
+ "description": "Between these opening and ending keywords, the partitioning of the system and the calculation procedure must be selected. Three implementatons are available for\npartitioning the system: (1) choosing a {\\it zlevel}, namely a z coordinate separating\nthe first fragment form the second (this is appropriate for cases where there are only\ntwo fragments such as, for instance two graphene layers or adsorption of molecules on\nsurfaces); in this case the keyword FRAGMENT ZLEVEL must be used. (2) give reference\nion and a cut-off radius around which WFCs are supposed to belong to the given atom\nor fragment; in this case the keyword FRAGMENT RADIUS must be used. (3) the system is\nsubdivided into fragments automatically detected by using predefined covalent bond\nradii. in this case the keyword FRAGMENT BOND must be used. This is also the default\nin case no specification is done. The syntax for the different options is: VERSION\niswitchvdw (method 1 \\cite{psil1} or 2 \\cite{psil2}) FRAGMENT ZLEVEL zlevel (in\na.u.) FRAGMENT RADIUS multifrag i radius(i) ... FRAGMENT BOND tollength\nDAMPING a6 RESTART WANNIER ENERGY MONOMER enmonomer TOLERANCE WANNIER tolwann\nTOLERANCE REFERENCE tolref CHANGE BONDS nboadwf i j $\\pm$ 1 CELL nxvdw nyvdw\nnzvdw PRINT $[$INFO,FRAGMENT,C6,FORCES$]$ Note that the total number of WFCs in your\nsystem depends on the spin description you use (1 for LSD, 2 for LDA). The coefficient\na6 is the smoothing parameter and the reference total energy intended as a sum of all\nthe total energies of your fragments (e.g. the ETOT you get by a standard calculation\nnot including vdW corrections). For a6 the suggested parameter is 20.0 \\cite{molphy}.\nNote that the two possible vdW options, EMPIRICAL CORRECTION and WANNIER CORRECTION\nare mutually exclusive.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_screening_vkloff",
- "description": "k-point set offset for the screening",
+ "name": "x_cpmd_input_VDW_WANNIER_CORRECTION_options",
+ "description": "The options given for keyword WANNIER_CORRECTION.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_starting_point",
- "description": "Exchange-correlation functional of the ground-state calculation. See xc_functional\nlist at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-\nfunctional",
+ "name": "x_cpmd_input_VDW_WANNIER_CORRECTION_parameters",
+ "description": "The parameters for keyword WANNIER_CORRECTION.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 328,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input_VDW",
+ "description": "Empirical van der Waals correction or van der Waals interaction based on Wannier functions",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_analytic_continuation",
- "description": "Analytic continuation for the calculation of the Kohn-Sham response function",
+ "name": "x_cpmd_input_VDW_default_keyword",
+ "description": "The parameters that are present in the section VDW even without a keyword.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_VDW_VDW_PARAMETERS",
+ "sub_section": "/packages/32/section_definitions/326",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_analytic_continuation_number_of_intervals",
- "description": "Number of energy intervals (on imaginary axis) for analytic continuation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_VDW_WANNIER_CORRECTION",
+ "sub_section": "/packages/32/section_definitions/327",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 329,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_input",
+ "description": "Contains the CPMD input file contents.",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_ATOMS",
+ "sub_section": "/packages/32/section_definitions/7",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_anomalous_hall_conductivity",
- "description": "If the anomalous Hall conductivity term is included in the calculation of the\ndielectric tensor [see PRB 86, 125139 (2012)].",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_BASIS",
+ "sub_section": "/packages/32/section_definitions/8",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_anti_resonant_dielectric",
- "description": "If the anti-resonant part is considered for the calculation of the dielectric\nfunction",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CLASSIC",
+ "sub_section": "/packages/32/section_definitions/13",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_anti_resonant_xc_kernel",
- "description": "If the anti-resonant part is considered for the calculation of the MBPT-derived\nxc-kernel",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_CPMD",
+ "sub_section": "/packages/32/section_definitions/157",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 44,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_diagonal_xc_kernel",
- "description": "If true, only the diagonal part of xc-kernel is used.",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_DFT",
+ "sub_section": "/packages/32/section_definitions/174",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 45,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_drude",
- "description": "Parameters defining the semiclassical Drude approximation to intraband term. The\nfirst value determines the plasma frequency \u03c9p and the second the inverse\nrelaxation time \u03c9\u03c4: \u03c7D0=1/\u03c9 \u03c9p^2/(\u03c9+i\u03c9\u03c4)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 2
- ],
- "unit": "1 / second"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_EXTE",
+ "sub_section": "/packages/32/section_definitions/175",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 46,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_finite_q_intraband_contribution",
- "description": "Parameter determining whether the the intraband contribution is included in the\ncalculation for the finite q.",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_HARDNESS",
+ "sub_section": "/packages/32/section_definitions/179",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 47,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_lmax_alda",
- "description": "Angular momentum cutoff for the Rayleigh expansion of the exponential factor for\nALDA-kernel",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_INFO",
+ "sub_section": "/packages/32/section_definitions/180",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_LINRES",
+ "sub_section": "/packages/32/section_definitions/188",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PATH",
+ "sub_section": "/packages/32/section_definitions/195",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PIMD",
+ "sub_section": "/packages/32/section_definitions/209",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PROP",
+ "sub_section": "/packages/32/section_definitions/227",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 48,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_macroscopic_dielectric_function_q_treatment",
- "description": "Treatment of macroscopic dielectric function for the Q-point outside the Brillouin\nzone. A value of 0 uses the full Q and the (0,0) component of the microscopic\ndielectric matrix is used. A value of 1 means a decomposition Q=q+Gq and the\n(Qq,Qq) component of the microscopic dielectric matrix is used.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_PTDDFT",
+ "sub_section": "/packages/32/section_definitions/231",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 49,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_split_parameter",
- "description": "Split parameter for degeneracy in energy differences of MBPT derived xc kernels.\nSee A. Marini, Phys. Rev. Lett., 91, (2003) 256402.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_QMMM",
+ "sub_section": "/packages/32/section_definitions/254",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 50,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_xc_kernel",
- "description": "Defines which xc kernel is to be used. Possible choices are: RPA - Random-phase\napproximation kernel (fxc=0); LRCstatic - Long-range correction kernel (fxc =\n-alpha/q^2) with alpha given by alphalrcdyn see S. Botti et al., Phys. Rev. B 69,\n155112 (2004); LRCdyn - Dynamical long-range correction kernel, with alpha anf\nbeta give by alphalrcdyn and betalrcdyn, respectively, see S. Botti et al., Phys.\nRev. B 72, 125203 (2005); ALDA - Adiabatic LDA kernel, with Vxc given by the spin-\nunpolarised exchange-correlation potential corresponding to the Perdew-Wang\nparameterisation of Ceperley-Alder's Monte-Carlo data, see Phys. Rev. B 45, 13244\n(1992) and Phys. Rev. Lett. 45, 566 (1980); MB1 - BSE derived xc kernel. See L.\nReining et al., Phys. Rev. Lett. 88, 066404 (2002) and A. Marini et al., Phys.\nRev. Lett. 91, 256402 (2003); BO - Bootstrap kernel, see S. Sharma et al., Phys.\nRev. Lett. 107, 186401 (2011); BO_SCALAR - Scalar version of the bootstrap kernel;\nsee S. Sharma et al., Phys. Rev. Lett. 107, 186401 (2011); RBO - RPA bootstrap\nkernel; see S. Rigamonti et al., Phys. Rev. Lett. 114, 146402 (2015).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_RESP",
+ "sub_section": "/packages/32/section_definitions/271",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 51,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tetra",
- "description": "Integration method (tetrahedron) used for the k-space integration in the Kohn-Sham\nresponse function.",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_SYSTEM",
+ "sub_section": "/packages/32/section_definitions/313",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 52,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_vkloff",
- "description": "k-point set offset",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ]
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_TDDFT",
+ "sub_section": "/packages/32/section_definitions/325",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 53,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_xstype",
- "description": "Type of excited states calculation, BSE or TDDFT",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_input_VDW",
+ "sub_section": "/packages/32/section_definitions/328",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
+ "m_parent_index": 330,
"m_parent_sub_section": "section_definitions",
"name": "Run",
"base_sections": [
"/packages/3/section_definitions/3"
],
"extends_base_section": true,
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_dummy2",
- "description": "dummy metadata for debuging purposes",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_exciting_section_geometry_optimization",
- "sub_section": "/packages/34/section_definitions/0",
+ "name": "x_cpmd_section_input",
+ "sub_section": "/packages/32/section_definitions/329",
"repeats": true
}
]
@@ -286560,23 +284340,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 35,
+ "m_parent_index": 33,
"m_parent_sub_section": "packages",
- "name": "electronicparsers.fhiaims.metainfo.fhi_aims",
+ "name": "electronicparsers.cpmd.metainfo.cpmd_general",
"section_definitions": [
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 0,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_controlIn_basis_func",
- "description": "definition of a single basis function in the basis set",
+ "name": "x_cpmd_section_start_information",
+ "description": "Contains information about the starting conditions for this run",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_basis_func_l",
- "description": "-",
+ "name": "x_cpmd_start_datetime",
+ "description": "CPMD run start time and date",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -286587,94 +284367,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_basis_func_n",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_basis_func_radius",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_basis_func_type",
- "description": "-",
+ "name": "x_cpmd_input_filename",
+ "description": "CPMD input file name.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_controlIn_basis_set",
- "description": "-",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_angular_grids_method",
- "description": "angular grids method (specifed or auto)",
+ "name": "x_cpmd_compilation_date",
+ "description": "CPMD compilation date.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
},
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_basis_dep_cutoff",
- "description": "cutoff for the dependent basis",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_cut_pot",
- "description": "cut\\_pot parameters",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ]
- },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_cut_pot1",
- "description": "first parameter of cut\\_pot",
+ "name": "x_cpmd_process_id",
+ "description": "The process id for this calculation.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -286682,11 +284403,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_cut_pot2",
- "description": "second parameter of cut\\_pot",
+ "name": "x_cpmd_run_user_name",
+ "description": "The user who launched this calculation.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -286694,20 +284415,29 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_cut_pot3",
- "description": "third parameter of cut\\_pot",
+ "name": "x_cpmd_run_host_name",
+ "description": "The host on which this calculation was made on.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_run_type_information",
+ "description": "Contains information about the run type.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_division1",
- "description": "first parameter of division (position)",
+ "name": "x_cpmd_time_step_ions",
+ "description": "The time step for ions.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -286716,49 +284446,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_division2",
- "description": "second parameter of division (n points)",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_division",
- "description": "division parameters",
+ "name": "x_cpmd_time_step_electrons",
+ "description": "The time step for electrons.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_fhi_aims_controlIn_number_of_basis_func",
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_number_of_basis_func",
- "description": "number of basis functions",
+ "name": "x_cpmd_geo_opt_method",
+ "description": "The geometry optimization method.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_l_hartree",
- "description": "angular leven for the hartreee part",
+ "name": "x_cpmd_max_steps",
+ "description": "The maximum number of steps requested. In MD, this is the number of MD steps, in\nsingle point calculations this is the number of scf cycles, in geometry\noptimization this is the number of optimization steps.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -286767,60 +284482,93 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_mass",
- "description": "mass of the nucleus in atomic mass units",
+ "name": "x_cpmd_ion_temperature_control",
+ "description": "The temperature control method for ion dynamics.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_xc_information",
+ "description": "Contains information about the exchange-correlation functional."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_system_information",
+ "description": "Contains information about the system."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_pseudopotential_information",
+ "description": "Contains information about the pseudopotentials."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_atom_kinds",
+ "description": "Contains information about the atomic kinds present in the calculation.",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_nucleus",
- "description": "charge of the nucleus",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_atom_kind",
+ "sub_section": "/packages/33/section_definitions/6",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_atom_kind",
+ "description": "Contains information about one atomic kind.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_outer_grid",
- "description": "outer grid",
+ "name": "x_cpmd_atom_kind_label",
+ "description": "The label of the atomic kind.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_radial_base",
- "description": "radial\\_base parameters",
+ "name": "x_cpmd_atom_kind_mass",
+ "description": "The mass of the atomic kind.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 2
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_radial_base1",
- "description": "first parameter of radial\\_base",
+ "name": "x_cpmd_atom_kind_raggio",
+ "description": "The width of the ionic charge distribution (RAGGIO) of the atomic kind.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -286829,65 +284577,55 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_radial_base2",
- "description": "second parameter of radial\\_base",
+ "name": "x_cpmd_atom_kind_nlcc",
+ "description": "The nonlinear core correction (NLCC) of the atomic kind.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_radial_multiplier",
- "description": "radial multiplier",
+ "name": "x_cpmd_atom_kind_pseudopotential_l",
+ "description": "The angular part of the pseudopotential for the atomic kind.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_species_name",
- "description": "-",
+ "name": "x_cpmd_atom_kind_pseudopotential_type",
+ "description": "The type of the pseudopotential for the atomic kind.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
}
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_controlIn_basis_func",
- "sub_section": "/packages/35/section_definitions/0",
- "repeats": true
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_controlInOut_atom_species",
- "description": "-",
+ "name": "x_cpmd_section_supercell",
+ "description": "Contains information about the supercell.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_pure_gaussian",
- "description": "-",
+ "name": "x_cpmd_cell_symmetry",
+ "description": "The symmetry of the cell.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -286898,21 +284636,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_species_charge",
- "description": "-",
+ "name": "x_cpmd_cell_lattice_constant",
+ "description": "The cell lattice constant.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "coulomb"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_species_cut_pot_scale",
- "description": "-",
+ "name": "x_cpmd_cell_volume",
+ "description": "The cell volume.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -286923,147 +284660,82 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_species_cut_pot_width",
- "description": "-",
+ "name": "x_cpmd_cell_dimension",
+ "description": "The cell dimension.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "meter"
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_species_cut_pot",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "meter"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_species_mass",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "kilogram"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_species_name",
- "description": "-",
+ "name": "x_cpmd_lattice_vector_A1",
+ "description": "Lattice vector A1",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_controlInOut_basis_func",
- "sub_section": "/packages/35/section_definitions/3",
- "repeats": true
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_vdW_TS",
- "sub_section": "/packages/35/section_definitions/17",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_controlInOut_basis_func",
- "description": "-",
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_eff_charge",
- "description": "-",
+ "name": "x_cpmd_lattice_vector_A2",
+ "description": "Lattice vector A2",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_gauss_alpha",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "1 / meter ** 2"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_gauss_l",
- "description": "-",
+ "name": "x_cpmd_lattice_vector_A3",
+ "description": "Lattice vector A3",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_gauss_N",
- "description": "-",
+ "name": "x_cpmd_reciprocal_lattice_vector_B1",
+ "description": "Reciprocal lattice vector B1",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_gauss_weight",
- "description": "-",
+ "name": "x_cpmd_reciprocal_lattice_vector_B2",
+ "description": "Reciprocal lattice vector B2",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_l",
- "description": "-",
+ "name": "x_cpmd_reciprocal_lattice_vector_B3",
+ "description": "Reciprocal lattice vector B3",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -287072,22 +284744,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_n",
- "description": "-",
+ "name": "x_cpmd_real_space_mesh",
+ "description": "Number of points in the real space mesh.",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_occ",
- "description": "-",
+ "name": "x_cpmd_wave_function_cutoff",
+ "description": "Place wave cutoff energy for wave function.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287096,38 +284768,37 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_primitive_gauss_alpha",
- "description": "-",
+ "name": "x_cpmd_density_cutoff",
+ "description": "Place wave cutoff energy for density.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "1 / meter ** 2"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_radius",
- "description": "-",
+ "name": "x_cpmd_number_of_planewaves_density",
+ "description": "Number of plane waves for density cutoff.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_basis_func_type",
- "description": "-",
+ "name": "x_cpmd_number_of_planewaves_wave_function",
+ "description": "Number of plane waves for wave_function cutoff.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
}
@@ -287135,120 +284806,89 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_group_perturbativeGW",
- "description": "section for full list of eigenvalues for different spin and kpoints from a perturbative GW calculation",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_spin_perturbativeGW",
- "sub_section": "/packages/35/section_definitions/10",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_group_ZORA",
- "description": "section for full list of eigenvalues for different spin and kpoints of scaled ZORA",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_spin_ZORA",
- "sub_section": "/packages/35/section_definitions/11",
- "repeats": true
- }
- ]
+ "name": "x_cpmd_section_wave_function_initialization",
+ "description": "Contains information about the wave function initialization"
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_group",
- "description": "section for full list of eigenvalues for different spin and kpoints",
+ "name": "x_cpmd_section_scf",
+ "description": "Contains information about self-consistent field calculation",
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_spin",
- "sub_section": "/packages/35/section_definitions/12",
+ "name": "x_cpmd_section_scf_iteration",
+ "sub_section": "/packages/33/section_definitions/10",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
+ "m_parent_index": 10,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_list_perturbativeGW",
- "description": "section for one list of eigenvalues from a perturbative GW calculation",
+ "name": "x_cpmd_section_scf_iteration",
+ "description": "Contains information about the self-consistent field iteration within a wavefunction optimization.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_correlation_perturbativeGW",
- "description": "Correlation energy at a given eigenstate from perturbative GW",
+ "name": "x_cpmd_scf_nfi",
+ "description": "The scf step number (NFI).",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_ExactExchange_perturbativeGW",
- "description": "Exact exchange energy at given eigenstate from perturbative GW",
+ "name": "x_cpmd_scf_gemax",
+ "description": "Largest off-diagonal component (GEMAX) during SCF step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_ks_ExchangeCorrelation",
- "description": "KS exchange correlation energy at a given eigenstate needed to calculate the\nquasi-particle energy in perturbative GW",
+ "name": "x_cpmd_scf_cnorm",
+ "description": "Average of the off-diagonal components (CNORM) during SCF step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_ks_GroundState",
- "description": "KS ground state energy at a given eigenstate needed in perturbative GW",
+ "name": "x_cpmd_scf_etot",
+ "description": "The total energy (ETOT) during SCF step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_occupation_perturbativeGW",
- "description": "Occupation of single eigenfunction of perturbative GW",
+ "name": "x_cpmd_scf_detot",
+ "description": "The difference in total energy to the previous SCF energy (DETOT).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287259,77 +284899,78 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_quasiParticle_energy",
- "description": "Quasiparticle energy at a given eigenstate from perturbative GW",
+ "name": "x_cpmd_scf_tcpu",
+ "description": "The CPU time used during SCF step (TCPU).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
+ "m_parent_index": 11,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_list_ZORA",
- "description": "section for one list of eigenvalues at specific kpoint and spin of scaled ZORA",
+ "name": "x_cpmd_section_final_results",
+ "description": "The final results after a single point calculation."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_geo_opt_initialization",
+ "description": "Geometry optimization initialization information.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_eigenvalue_ZORA",
- "description": "Single eigenvalue of scaled ZORA",
+ "name": "x_cpmd_total_number_of_molecular_structures",
+ "description": "Total number of molecular structures.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_occupation_ZORA",
- "description": "Occupation of single eigenfunction of scaled ZORA",
+ "name": "x_cpmd_initialized_positions",
+ "description": "The initialized positions for geometry optimization. The ith row corresponds to\nthe position for atom number i.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_list",
- "description": "section for one list of eigenvalues at specific kpoint and spin",
- "quantities": [
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_eigenvalue",
- "description": "Single eigenvalue",
+ "name": "x_cpmd_initialized_forces",
+ "description": "The initialized forces for geometry optimization. The ith row corresponds to the\nforce for atom number i.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_occupation",
- "description": "Occupation of single eigenfunction",
+ "name": "x_cpmd_geo_opt_initialization_time",
+ "description": "Time for initialization.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287340,79 +284981,71 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_spin_perturbativeGW",
- "description": "section for one spin orientation from a perturbative GW calculation"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
+ "m_parent_index": 13,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_spin_ZORA",
- "description": "section for one spin orientation of scaled ZORA",
+ "name": "x_cpmd_section_geo_opt_step",
+ "description": "Contains information for a single geometry optimization step.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_kpoint1_ZORA",
- "description": "Component 1 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
+ "name": "x_cpmd_geo_opt_step_positions",
+ "description": "The positions from a geometry optimization step. The ith row corresponds to the\nposition for atom number i.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_kpoint2_ZORA",
- "description": "Component 2 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
+ "name": "x_cpmd_geo_opt_step_forces",
+ "description": "The forces from a geometry optimization step. The ith row corresponds to the force\nfor atom number i.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_kpoint3_ZORA",
- "description": "Component 3 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
+ "name": "x_cpmd_geo_opt_step_total_number_of_scf_steps",
+ "description": "Total number of SCF steps at the end of this geometry optimization step.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_list_ZORA",
- "sub_section": "/packages/35/section_definitions/8",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_spin",
- "description": "section for one spin orientation",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_geo_opt_step_number",
+ "description": "Geometry optimization step number.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_kpoint1",
- "description": "Component 1 of kpoints on which the eigenvalues were evaluated",
+ "name": "x_cpmd_geo_opt_step_gnmax",
+ "description": "The largest absolute component of the force on any atom (GNMAX).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287421,10 +285054,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_kpoint2",
- "description": "Component 2 of kpoints on which the eigenvalues were evaluated",
+ "name": "x_cpmd_geo_opt_step_gnorm",
+ "description": "Average force on the atoms (GNORM).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287433,126 +285066,80 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_eigenvalue_kpoint3",
- "description": "Component 3 of kpoints on which the eigenvalues were evaluated",
+ "name": "x_cpmd_geo_opt_step_cnstr",
+ "description": "The largest absolute component of a constraint force on the atoms (CNSTR).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_list_perturbativeGW",
- "sub_section": "/packages/35/section_definitions/7",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_list",
- "sub_section": "/packages/35/section_definitions/9",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_eigenvalues_ZORA",
- "description": "section for gathering eigenvalues of scaled ZORA",
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_group_ZORA",
- "sub_section": "/packages/35/section_definitions/5",
- "repeats": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_MD_detect",
- "description": "Section to detect MD immediately during parsing of controlInOut"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_parallel_task_assignement",
- "description": "-",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_geo_opt_step_etot",
+ "description": "The total energy at the end of a geometry optimization step (ETOT).",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_parallel_task_host",
- "description": "-",
+ "name": "x_cpmd_geo_opt_step_detot",
+ "description": "The difference in total energy to the previous geometry optimization step (DETOT).",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_parallel_task_nr",
- "description": "-",
+ "name": "x_cpmd_geo_opt_step_tcpu",
+ "description": "The CPU time used during geometry optimization step (TCPU).",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
- "m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_parallel_tasks",
- "description": "-",
+ ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_parallel_task_assignement",
- "sub_section": "/packages/35/section_definitions/15",
+ "name": "x_cpmd_section_geo_opt_scf_iteration",
+ "sub_section": "/packages/33/section_definitions/14",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
+ "m_parent_index": 14,
"m_parent_sub_section": "section_definitions",
- "name": "x_fhi_aims_section_vdW_TS",
- "description": "-",
+ "name": "x_cpmd_section_geo_opt_scf_iteration",
+ "description": "Contains information about the self-consistent field iteration within a geometry optimization step.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_type_vdW",
- "description": "-",
+ "name": "x_cpmd_geo_opt_scf_nfi",
+ "description": "The scf step number (NFI) within geometry optimization step.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -287560,8 +285147,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_free_atom_volume",
- "description": "-",
+ "name": "x_cpmd_geo_opt_scf_gemax",
+ "description": "Largest off-diagonal component (GEMAX) during SCF step within geometry\noptimization step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287572,8 +285159,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_hirschfeld_charge",
- "description": "-",
+ "name": "x_cpmd_geo_opt_scf_cnorm",
+ "description": "Average of the off-diagonal components (CNORM) during SCF step within geometry\noptimization step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287584,8 +285171,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_hirschfeld_volume",
- "description": "-",
+ "name": "x_cpmd_geo_opt_scf_etot",
+ "description": "The total energy (ETOT) during SCF step within geometry optimization step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287596,205 +285183,192 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_vdW_energy_corr_TS",
- "description": "-",
+ "name": "x_cpmd_geo_opt_scf_detot",
+ "description": "The difference in total energy to the previous SCF energy (DETOT) within geometry\noptimization step.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_geo_opt_scf_tcpu",
+ "description": "The CPU time used during SCF step (TCPU) within geometry optimization step.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
+ "m_parent_index": 15,
"m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
+ "name": "x_cpmd_section_md_initialization",
+ "description": "Molecular dynamics initialization information."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_md_averaged_quantities",
+ "description": "Averaged quantities from a MD calculation.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_forces_free_x",
- "description": "-",
+ "name": "x_cpmd_electron_kinetic_energy_mean",
+ "description": "The mean electron kinetic energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_forces_free_y",
- "description": "-",
+ "name": "x_cpmd_electron_kinetic_energy_std",
+ "description": "The standard deviation of electron kinetic energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_forces_free_z",
- "description": "-",
+ "name": "x_cpmd_ionic_temperature_mean",
+ "description": "The mean ionic temperature.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_energy_C_LDA",
- "description": "Component of the correlation (C) energy at the LDA level calculated with the self\nconsistent density of the target functional.",
+ "name": "x_cpmd_ionic_temperature_std",
+ "description": "The standard deviation of ionic temperature.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_energy_X_LDA",
- "description": "Component of the exchange (X) energy at the LDA level calculated with the self\nconsistent density of the target functional.",
+ "name": "x_cpmd_density_functional_energy_mean",
+ "description": "The mean density functional energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_cube_filename",
- "description": "filename of cube file",
+ "name": "x_cpmd_density_functional_energy_std",
+ "description": "The standard deviation of density functional energy.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_classical_energy_mean",
+ "description": "The mean classical energy.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_group_perturbativeGW",
- "sub_section": "/packages/35/section_definitions/4",
- "repeats": false
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_ZORA",
- "sub_section": "/packages/35/section_definitions/13",
- "repeats": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "ScfIeration",
- "base_sections": [
- "/packages/2/section_definitions/33"
- ],
- "extends_base_section": true,
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_forces_raw_x",
- "description": "-",
+ "name": "x_cpmd_classical_energy_std",
+ "description": "The standard deviation of classical energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_forces_raw_y",
- "description": "-",
+ "name": "x_cpmd_conserved_energy_mean",
+ "description": "The mean conserved energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_atom_forces_raw_z",
- "description": "-",
+ "name": "x_cpmd_conserved_energy_std",
+ "description": "The standard deviation of conserved energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "newton"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_energy_electrostatic_free_atom_scf_iteration",
- "description": "Electrostatic energy contributions from superposition of free atom densities\nduring the scf iterations",
+ "name": "x_cpmd_nose_energy_electrons_mean",
+ "description": "The mean Nos\u00e9 energy for electrons.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_energy_scgw_correlation_energy",
- "description": "scGW correlation energy at each iteration",
+ "name": "x_cpmd_nose_energy_electrons_std",
+ "description": "The standard deviation of Nos\u00e9 energy for elctrons.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_poles_fit_accuracy",
- "description": "Fit acccuracy for the Fast-Fourier Transforms necessary in the scGW formalism",
+ "name": "x_cpmd_nose_energy_ions_mean",
+ "description": "The mean Nos\u00e9 energy for ions.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287803,115 +285377,213 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_scf_date_start",
- "description": "-",
+ "name": "x_cpmd_nose_energy_ions_std",
+ "description": "The standard deviation of Nos\u00e9 energy for ions.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_scf_time_start",
- "description": "-",
+ "name": "x_cpmd_constraints_energy_mean",
+ "description": "The mean constrains energy.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_scgw_galitskii_migdal_total_energy",
- "description": "scGW total energy at each iteration calculated using the Galitskii-Migdal formula",
+ "name": "x_cpmd_constraints_energy_std",
+ "description": "The standard deviation of constraints energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_scgw_hartree_energy_sum_eigenvalues_scf_iteration",
- "description": "scGW sum of eigenvalues calculated from the trace over the Hamiltonian times the\nGreens function matrices",
+ "name": "x_cpmd_restraints_energy_mean",
+ "description": "The mean restraints energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_scgw_kinetic_energy",
- "description": "scGW kinetic energy at each iteration",
+ "name": "x_cpmd_restraints_energy_std",
+ "description": "The standard deviation of restraints energy.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_scgw_rpa_correlation_energy",
- "description": "The RPA correlation energy calculated from the Green's functions of the scGW at\neach iteration",
+ "name": "x_cpmd_ion_displacement_mean",
+ "description": "The mean ion displacement.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_single_configuration_calculation_converged",
- "description": "Determines whether a single configuration calculation is converged.",
+ "name": "x_cpmd_ion_displacement_std",
+ "description": "The standard deviation of ion displacement.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_single_particle_energy",
- "description": "scGW single particle energy at each iteration",
+ "name": "x_cpmd_cpu_time_mean",
+ "description": "The mean cpu time.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_timing",
+ "description": "Contains information about the timings."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_cpmd_section_end_information",
+ "description": "Contains information printed at the end of a calculation."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_start_information",
+ "sub_section": "/packages/33/section_definitions/0",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_run_type_information",
+ "sub_section": "/packages/33/section_definitions/1",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_system_information",
+ "sub_section": "/packages/33/section_definitions/3",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_wave_function_initialization",
+ "sub_section": "/packages/33/section_definitions/8",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_md_initialization",
+ "sub_section": "/packages/33/section_definitions/15",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_md_averaged_quantities",
+ "sub_section": "/packages/33/section_definitions/16",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_timing",
+ "sub_section": "/packages/33/section_definitions/17",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_end_information",
+ "sub_section": "/packages/33/section_definitions/18",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_energy_reference_fermi",
+ "name": "x_cpmd_simulation_parameters",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "float"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
- "unit": "electron_volt"
+ "shape": []
}
],
"sub_sections": [
@@ -287919,19 +285591,55 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_eigenvalues_group",
- "sub_section": "/packages/35/section_definitions/6",
- "repeats": false
+ "name": "x_cpmd_section_xc_information",
+ "sub_section": "/packages/33/section_definitions/2",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_pseudopotential_information",
+ "sub_section": "/packages/33/section_definitions/4",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_atom_kinds",
+ "sub_section": "/packages/33/section_definitions/5",
+ "repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
+ "m_parent_index": 21,
"m_parent_sub_section": "section_definitions",
- "name": "BandStructure",
+ "name": "System",
"base_sections": [
- "/packages/2/section_definitions/14"
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_supercell",
+ "sub_section": "/packages/33/section_definitions/7",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
],
"extends_base_section": true,
"quantities": [
@@ -287939,11 +285647,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_band_k1",
- "description": "-",
+ "name": "x_cpmd_total_number_of_scf_steps",
+ "description": "Total number of SCF steps at the end of this geometry optimization step.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -287951,8 +285659,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_band_k2",
- "description": "-",
+ "name": "x_cpmd_gnmax",
+ "description": "The largest absolute component of the force on any atom (GNMAX).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287963,8 +285671,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_band_k3",
- "description": "-",
+ "name": "x_cpmd_gnorm",
+ "description": "Average force on the atoms (GNORM).",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -287975,23 +285683,118 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_band_occupations_eigenvalue_string",
- "description": "-",
+ "name": "x_cpmd_cnstr",
+ "description": "The largest absolute component of a constraint force on the atoms (CNSTR).",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_cpmd_restart_file",
+ "description": "The restart file.",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_scf",
+ "sub_section": "/packages/33/section_definitions/9",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_final_results",
+ "sub_section": "/packages/33/section_definitions/11",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GeometryOptimization",
+ "base_sections": [
+ "/packages/54/section_definitions/9"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_geo_opt_initialization",
+ "sub_section": "/packages/33/section_definitions/12",
+ "repeats": true
},
+ {
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+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_geo_opt_step",
+ "sub_section": "/packages/33/section_definitions/13",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "section_definitions",
+ "name": "MolecularDynamics",
+ "base_sections": [
+ "/packages/54/section_definitions/20"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_cpmd_section_md_averaged_quantities",
+ "sub_section": "/packages/33/section_definitions/16",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 34,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.dmol3.metainfo.dmol3",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_dmol3_section_hirshfeld_population",
+ "description": "Hirshfeld Population Analysis Section",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_band_segment",
- "description": "-",
+ "name": "x_dmol3_hirshfeld_population",
+ "description": "Hirshfeld Population Analysis",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
}
@@ -287999,7 +285802,28 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_dmol3_section_mulliken_population",
+ "description": "Mulliken Population Analysis Section",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_dmol3_mulliken_population",
+ "description": "Mulliken Population Analysis",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
"name": "Method",
"base_sections": [
@@ -288011,14 +285835,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_charge",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_aux_density",
+ "description": "dmol3 aux density",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288026,21 +285847,20 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_hse_omega",
- "description": "-",
+ "name": "x_dmol3_aux_partition",
+ "description": "dmol3 aux parition",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "1 / meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_hse_unit",
- "description": "-",
+ "name": "x_dmol3_basis_name",
+ "description": "dmol3 basis name",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -288051,14 +285871,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_hybrid_xc_coeff",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_calculation_type",
+ "description": "dmol3 calculation type",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288066,14 +285883,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_k1",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_charge",
+ "description": "dmol3 system charge",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
@@ -288081,14 +285895,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_k2",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_electrostatic_moments",
+ "description": "dmol3 Electrostatic_Moments",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288096,14 +285907,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_k3",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_functional_name",
+ "description": "dmol3 functional name",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288111,31 +285919,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_k_grid",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_hirshfeld_analysis",
+ "description": "dmol3 Hirshfeld_Analysis",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_occupation_order",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_integration_grid",
+ "description": "dmol3 integration grid",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288143,11 +285943,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_occupation_type",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_kpoints",
+ "description": "dmol3 Kpoints",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -288158,14 +285955,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_occupation_width",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_mulliken_analysis",
+ "description": "dmol3 Mulliken_Analysis",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288173,8 +285967,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_override_relativity",
- "description": "-",
+ "name": "x_dmol3_nuclear_efg",
+ "description": "dmol3 Nuclear_EFG",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -288185,11 +285979,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_relativistic_threshold",
- "description": "-",
+ "name": "x_dmol3_occupation_name",
+ "description": "dmol3 Occupation name",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288197,11 +285991,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_relativistic",
- "description": "-",
+ "name": "x_dmol3_occupation_width",
+ "description": "dmol3 Occupation width",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -288209,14 +286003,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_sc_accuracy_eev",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_coordinate_system",
+ "description": "dmol3 OPT_Coordinate_System",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288224,11 +286015,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_sc_accuracy_etot",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_displacement_convergence",
+ "description": "dmol3 OPT_Displacement_Convergence",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -288239,11 +286027,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_sc_accuracy_forces",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_energy_convergence",
+ "description": "dmol3 OPT_Energy_Convergence",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -288254,14 +286039,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_sc_accuracy_rho",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_gdiis",
+ "description": "dmol3 OPT_Gdiis",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288269,11 +286051,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_sc_accuracy_stress",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_gradient_convergence",
+ "description": "dmol3 OPT_Gradient_Convergence",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -288284,14 +286063,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_sc_iter_limit",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_hessian_project",
+ "description": "dmol3 OPT_Hessian_Project",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288299,14 +286075,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_spin",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_iterations",
+ "description": "dmol3 OPT_Iterations",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -288314,14 +286087,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_verbatim_writeout",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/0"
- ],
+ "name": "x_dmol3_opt_max_displacement",
+ "description": "dmol3 OPT_Max_Displacement",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -288329,11 +286099,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_xc",
- "description": "-",
+ "name": "x_dmol3_opt_steep_tol",
+ "description": "dmol3 OPT_Steep_Tol",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -288341,14 +286111,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_band_segment_end1",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_optical_absorption",
+ "description": "dmol3 Optical_Absorption",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288356,14 +286123,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_band_segment_end2",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_partial_dos",
+ "description": "dmol3 Partial_Dos",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288371,14 +286135,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_band_segment_end3",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_pseudopotential_name",
+ "description": "dmol3 pseudopotential name",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288386,11 +286147,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_band_segment_start1",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_rcut",
+ "description": "dmol3 atom R_cut",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -288401,11 +286159,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_band_segment_start2",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_charge_mixing",
+ "description": "dmol3 SCF_Charge_Mixing",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -288416,11 +286171,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_band_segment_start3",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_density_convergence",
+ "description": "dmol3 SCF_Density_Convergence",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -288431,24 +286183,23 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_hse_omega",
- "description": "-",
+ "name": "x_dmol3_scf_diis_name",
+ "description": "dmol3 SCF_DIIS name",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "1 / meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_hse_unit",
- "description": "-",
+ "name": "x_dmol3_scf_diis_number",
+ "description": "dmol3 SCF_DIIS number",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -288456,14 +286207,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_hybrid_xc_coeff",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_direct",
+ "description": "dmol3 SCF_Direct",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288471,11 +286219,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_k1",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_iterations",
+ "description": "dmol3 SCF_Iterations",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -288486,11 +286231,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_k2",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_number_bad_steps",
+ "description": "dmol3 SCF_Number_Bad_Steps",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -288501,14 +286243,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_k3",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_restart",
+ "description": "dmol3 SCF_Restart",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -288516,28 +286255,32 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_k_grid",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_scf_spin_mixing",
+ "description": "dmol3 SCF_Spin_Mixing",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_number_of_spin_channels",
- "description": "-",
- "categories": [
- "/packages/35/category_definitions/1"
- ],
+ "name": "x_dmol3_spin_polarization",
+ "description": "dmol3 spin polarization",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 37,
+ "m_parent_sub_section": "quantities",
+ "name": "x_dmol3_spin",
+ "description": "dmol3 number of unpaired electrons",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -288546,79 +286289,86 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_override_relativity",
- "description": "-",
+ "name": "x_dmol3_symmetry",
+ "description": "dmol3 sysmmetry",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ScfIteration",
+ "base_sections": [
+ "/packages/2/section_definitions/33"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_relativistic_threshold",
- "description": "-",
+ "name": "x_dmol3_binding_energy_scf_iteration",
+ "description": "dmol3 binding energy at every SCF",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_relativistic",
- "description": "-",
+ "name": "x_dmol3_convergence_scf_iteration",
+ "description": "dmol3 convergence at every SCF",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_xc",
- "description": "-",
+ "name": "x_dmol3_number_scf_iteration",
+ "description": "dmol3 iteration number at every SCF",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_controlIn_basis_set",
- "sub_section": "/packages/35/section_definitions/1",
- "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_MD_detect",
- "sub_section": "/packages/35/section_definitions/14",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_dmol3_time_scf_iteration",
+ "description": "dmol3 time at every SCF",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "Run",
+ "name": "BandEnergies",
"base_sections": [
- "/packages/3/section_definitions/3"
+ "/packages/2/section_definitions/13"
],
"extends_base_section": true,
"quantities": [
@@ -288626,46 +286376,45 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_MD_time_step",
- "description": "-",
+ "name": "x_dmol3_eigenvalue_eigenvalue",
+ "description": "Single eigenvalue",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "second"
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlInOut_MD_time_step",
- "description": "-",
+ "name": "x_dmol3_eigenvalue_occupation",
+ "description": "Occupation of single eigenfunction",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "second"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_optimization_converged",
- "description": "Determines whether a geoemtry optimization is converged.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_number_of_tasks",
- "description": "-",
+ "name": "x_dmol3_geometry_atom_labels",
+ "description": "labels of atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -288674,232 +286423,294 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_program_compilation_date",
- "description": "-",
+ "name": "x_dmol3_geometry_atom_positions_x",
+ "description": "x component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
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+ "shape": [],
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},
{
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+ "m_parent_index": 2,
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- "name": "x_fhi_aims_program_compilation_time",
- "description": "-",
+ "name": "x_dmol3_geometry_atom_positions_y",
+ "description": "y component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
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},
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},
{
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+ "m_parent_index": 3,
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+ "name": "x_dmol3_geometry_atom_positions_z",
+ "description": "z component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
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+ "unit": "meter"
+ }
+ ]
+ },
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+ "m_parent_sub_section": "section_definitions",
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+ "quantities": [
{
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+ "m_parent_index": 0,
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- "name": "x_fhi_aims_program_execution_time",
- "description": "-",
+ "name": "x_dmol3_compilation_date",
+ "description": "dmol3 compilation date",
"type": {
"type_kind": "python",
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},
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}
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Energy",
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],
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{
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- "name": "x_fhi_aims_section_parallel_tasks",
- "sub_section": "/packages/35/section_definitions/16",
- "repeats": false
+ "name": "x_dmol3_binding",
+ "description": "Binding energy.",
+ "sub_section": "/packages/2/section_definitions/4"
}
]
},
{
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- "m_parent_index": 23,
+ "m_parent_index": 8,
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+ "/packages/2/section_definitions/34"
],
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"quantities": [
{
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+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
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+ "description": "",
+ "type": {
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+ "type_data": "float64"
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+ "shape": []
+ },
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+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
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+ "type": {
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+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
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+ "description": "",
+ "type": {
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+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_dmol3_h_vib_minus_zpve",
+ "description": "",
+ "type": {
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+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_atom_labels",
- "description": "labels of atom",
+ "name": "x_dmol3_s_trans",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
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},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
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+ "m_parent_index": 5,
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- "name": "x_fhi_aims_geometry_atom_positions_x",
- "description": "x component of atomic position",
+ "name": "x_dmol3_s_rot",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_atom_positions_y",
- "description": "y component of atomic position",
+ "name": "x_dmol3_s_vib",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
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+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_atom_positions_z",
- "description": "z component of atomic position",
+ "name": "x_dmol3_c_trans",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
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- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_atom_velocity_x",
- "description": "x component of atomic velocity",
+ "name": "x_dmol3_c_rot",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter / second"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_atom_velocity_y",
- "description": "y component of atomic velocity",
+ "name": "x_dmol3_c_vib",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter / second"
+ "shape": []
},
{
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- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_atom_velocity_z",
- "description": "z component of atomic velocity",
+ "name": "x_dmol3_c_total",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter / second"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_lattice_vector_x",
- "description": "x component of lattice vector",
+ "name": "x_dmol3_h_total_minus_zpve",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
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- "m_parent_index": 8,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_lattice_vector_y",
- "description": "y component of lattice vector",
+ "name": "x_dmol3_s_total",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
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- "m_parent_index": 9,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_geometry_lattice_vector_z",
- "description": "z component of lattice vector",
+ "name": "x_dmol3_gibbs_total",
+ "description": "",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
}
- ]
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],
- "extends_base_section": true,
"sub_sections": [
{
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"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_fhi_aims_section_controlInOut_atom_species",
- "sub_section": "/packages/35/section_definitions/2",
+ "name": "x_dmol3_section_hirshfeld_population",
+ "sub_section": "/packages/34/section_definitions/0",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_dmol3_section_mulliken_population",
+ "sub_section": "/packages/34/section_definitions/1",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
+ "m_parent_index": 9,
"m_parent_sub_section": "section_definitions",
- "name": "HubbardModel",
+ "name": "VibrationalFrequencies",
"base_sections": [
- "/packages/0/section_definitions/2"
+ "/packages/2/section_definitions/29"
],
"extends_base_section": true,
"quantities": [
@@ -288907,120 +286718,85 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_petukhov_mixing_factor",
- "description": "Mixing term to correct for double counting in DFT+U",
+ "name": "n_atoms",
+ "description": "",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_dmol3_normal_modes",
+ "description": "",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "n_frequencies",
+ "n_atoms",
+ 3
+ ]
}
]
}
- ],
- "category_definitions": [
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- "m_parent_index": 0,
- "m_parent_sub_section": "category_definitions",
- "name": "x_fhi_aims_controlIn_method",
- "description": "Parameters of control.in belonging to section method."
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "category_definitions",
- "name": "x_fhi_aims_controlInOut_method",
- "description": "Parameters of aims output of parsed control.in belonging to section method."
- },
- {
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- "m_parent_index": 2,
- "m_parent_sub_section": "category_definitions",
- "name": "x_fhi_aims_controlIn_run",
- "description": "Parameters of control.in belonging to settings run."
- },
- {
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- "m_parent_index": 3,
- "m_parent_sub_section": "category_definitions",
- "name": "x_fhi_aims_controlInOut_run",
- "description": "Parameters of aims output of parsed control.in belonging to settings run."
- }
]
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 36,
+ "m_parent_index": 35,
"m_parent_sub_section": "packages",
- "name": "electronicparsers.fleur.metainfo.fleur",
+ "name": "electronicparsers.elk.metainfo.elk",
"section_definitions": [
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 0,
"m_parent_sub_section": "section_definitions",
- "name": "x_fleur_header",
- "description": "header (labels) of fleur.",
+ "name": "x_elk_section_lattice_vectors",
+ "description": "lattice vectors",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_version",
- "description": "Version of Fleur",
+ "name": "x_elk_geometry_lattice_vector_x",
+ "description": "x component of lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_precision",
- "description": "",
+ "name": "x_elk_geometry_lattice_vector_y",
+ "description": "y component of lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_with_inversion",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_with_soc",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_additional_flags",
- "description": "",
+ "name": "x_elk_geometry_lattice_vector_z",
+ "description": "z component of lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
}
]
},
@@ -289028,120 +286804,135 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "x_fleur_section_equiv_atoms",
- "description": "section containing a class of equivalent atoms",
+ "name": "x_elk_section_reciprocal_lattice_vectors",
+ "description": "reciprocal lattice vectors",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_atom_name",
- "description": "name of atom, labelling non-equvalent atoms",
+ "name": "x_elk_geometry_reciprocal_lattice_vector_x",
+ "description": "x component of reciprocal lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_atom_pos_x",
- "description": "position of atom x",
+ "name": "x_elk_geometry_reciprocal_lattice_vector_y",
+ "description": "y component of reciprocal lattice vector",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_atom_pos_y",
- "description": "position of atom y",
+ "name": "x_elk_geometry_reciprocal_lattice_vector_z",
+ "description": "z component of reciprocal lattice vector",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
+ "shape": [],
+ "unit": "1 / meter"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_elk_section_atoms_group",
+ "description": "a group of atoms of the same type",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_elk_geometry_atom_labels",
+ "description": "labels of atom",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_atom_pos_z",
- "description": "position of atom z",
+ "name": "x_elk_geometry_atom_number",
+ "description": "number to identify the atoms of a species",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_atom_coord_scale",
- "description": "scales coordinates by 1/scale. If film=T, scales only x&y coordinates, if film=F\nalso z",
+ "name": "x_elk_geometry_atom_positions_x",
+ "description": "x component of atomic position",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_atomic_number_Z",
- "description": "atomic number Z",
+ "name": "x_elk_geometry_atom_positions_y",
+ "description": "y component of atomic position",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_nr_equiv_atoms_in_this_atom_type",
- "description": "number_equiv_atoms_in_this_atom_type",
+ "name": "x_elk_geometry_atom_positions_z",
+ "description": "z component of atomic position",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "x_fleur_section_XC",
- "description": "exchange-correlation potential",
+ "name": "x_elk_section_spin",
+ "description": "section for exciting spin treatment",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_exch_pot",
- "description": "exchange-correlation potential, in out",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_xc_correction",
- "description": "informaion on relativistic correction for the exchange-correlation potential, in\nout",
+ "name": "x_elk_spin_treatment",
+ "description": "Spin treatment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -289152,31 +286943,32 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 4,
"m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "sub_sections": [
+ "name": "x_elk_section_xc",
+ "description": "index for elk functional",
+ "quantities": [
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fleur_header",
- "sub_section": "/packages/36/section_definitions/0",
- "repeats": true
+ "m_parent_sub_section": "quantities",
+ "name": "x_elk_xc_functional",
+ "description": "index for elk functional",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
+ "m_parent_index": 5,
"m_parent_sub_section": "section_definitions",
- "name": "System",
+ "name": "Method",
"base_sections": [
- "/packages/1/section_definitions/6"
+ "/packages/0/section_definitions/23"
],
"extends_base_section": true,
"quantities": [
@@ -289184,47 +286976,50 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_lattice_vector_x",
- "description": "x component of vector of unit cell",
+ "name": "x_elk_brillouin_zone_volume",
+ "description": "Brillouin zone volume",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "meter"
+ "unit": "1 / meter ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_lattice_vector_y",
- "description": "y component of vector of unit cell",
+ "name": "x_elk_simulation_reciprocal_cell",
+ "description": "Reciprocal lattice vectors of the simulation cell.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ 3,
+ 3
+ ],
"unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_lattice_vector_z",
- "description": "z component of vector of unit cell",
+ "name": "x_elk_unit_cell_volume",
+ "description": "unit cell volume",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "meter"
+ "unit": "meter ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_rec_lattice_vector_x",
- "description": "x component of reciprocal lattice vector",
+ "name": "x_elk_muffin_tin_radius",
+ "description": "muffin-tin radius",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -289236,37 +287031,35 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_rec_lattice_vector_y",
- "description": "y component of reciprocal lattice vector",
+ "name": "x_elk_muffin_tin_points",
+ "description": "muffin-tin points",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_rec_lattice_vector_z",
- "description": "z component of reciprocal lattice vector",
+ "name": "x_elk_number_kpoint_x",
+ "description": "number k-points x",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_space_group",
- "description": "space group",
+ "name": "x_elk_number_kpoint_y",
+ "description": "number k-points y",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -289274,11 +287067,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_name_of_atom_type",
- "description": "name of atom type",
+ "name": "x_elk_number_kpoint_z",
+ "description": "number k-points z",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -289286,11 +287079,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_system_nameIn",
- "description": "user given name for this system given in the inp file",
+ "name": "x_elk_kpoints_grid",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -289298,11 +287091,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_system_name",
- "description": "user given name for this system",
+ "name": "x_elk_number_kpoints",
+ "description": "number k-points",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -289310,11 +287103,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_total_atoms",
- "description": "total number of atoms",
+ "name": "x_elk_kpoint_offset_x",
+ "description": "K-points offset x component",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
@@ -289322,11 +287115,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_nr_of_atom_types",
- "description": "number of atom types",
+ "name": "x_elk_kpoint_offset_y",
+ "description": "K-points offset y component",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
@@ -289334,11 +287127,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_nuclear_number",
- "description": "nuclear number",
+ "name": "x_elk_kpoint_offset_z",
+ "description": "K-points offset z component",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
"shape": []
},
@@ -289346,23 +287139,24 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_number_of_core_levels",
- "description": "x_fleur_number_of_core_levels",
+ "name": "x_elk_rgkmax",
+ "description": "Radius MT * Gmax",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_lexpansion_cutoff",
- "description": "l-expansion cutoff",
+ "name": "x_elk_gvector_size_x",
+ "description": "G-vector grid size x",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289370,8 +287164,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_mt_gridpoints",
- "description": "muffin-tin gridpoints",
+ "name": "x_elk_gvector_size_y",
+ "description": "G-vector grid size y",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -289382,11 +287176,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_mt_radius",
- "description": "muffin-tin radius",
+ "name": "x_elk_gvector_size_z",
+ "description": "G-vector grid size z",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289394,11 +287188,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_logarythmic_increment",
- "description": "logarythmic increment",
+ "name": "x_elk_gvector_total",
+ "description": "G-vector total",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289406,11 +287200,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_k_max",
- "description": "Kmax is the plane wave cut-off",
+ "name": "x_elk_lmaxapw",
+ "description": "Angular momentum cut-off for the APW functions",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289418,20 +287212,21 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_G_max",
- "description": "Gmax",
+ "name": "x_elk_gkmax",
+ "description": "Maximum length of |G+k| for APW functions",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_nucl_charge",
- "description": "total nuclear charge",
+ "name": "x_elk_smearing_width",
+ "description": "Smearing width for KS occupancies",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -289442,11 +287237,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_elec_charge",
- "description": "total electronic charge",
+ "name": "x_elk_lo",
+ "description": "Total number of local-orbitals",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289454,24 +287249,24 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_unit_cell_volume",
- "description": "unit cell volume",
+ "name": "x_elk_gmaxvr",
+ "description": "Maximum length of |G|",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "atomic_unit_of_length ** 3"
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_unit_cell_volume_omega",
- "description": "unit cell volume omega tilda",
+ "name": "x_elk_valence_states",
+ "description": "Total number of valence states",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289479,11 +287274,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_vol_interstitial",
- "description": "volume of interstitial region",
+ "name": "x_elk_core_states",
+ "description": "Total number of core states",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -289491,66 +287286,33 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_parameters",
- "description": "",
- "type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fleur_section_equiv_atoms",
- "sub_section": "/packages/36/section_definitions/1",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "ScfIteration",
- "base_sections": [
- "/packages/2/section_definitions/33"
- ],
- "extends_base_section": true,
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_for_x",
- "description": "TOTAL FORCE FOR ATOM TYPE, X",
+ "name": "x_elk_empty_states",
+ "description": "Number of empty states",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_for_y",
- "description": "TOTAL FORCE FOR ATOM TYPE, Y",
+ "name": "x_elk_wigner_radius",
+ "description": "Effective Wigner radius",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_for_z",
- "description": "TOTAL FORCE FOR ATOM TYPE, Z",
+ "name": "x_elk_electronic_charge",
+ "description": "Electronic charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -289559,10 +287321,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_for_fx",
- "description": "TOTAL FORCE FOR ATOM TYPE, FX_TOT",
+ "name": "x_elk_valence_charge",
+ "description": "Valence charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -289571,10 +287333,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_for_fy",
- "description": "TOTAL FORCE FOR ATOM TYPE, FY_TOT",
+ "name": "x_elk_nuclear_charge",
+ "description": "Nuclear charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -289583,66 +287345,57 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_tot_for_fz",
- "description": "TOTAL FORCE FOR ATOM TYPE, FZ_TOT",
+ "name": "x_elk_core_charge",
+ "description": "Core charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_elk_section_lattice_vectors",
+ "sub_section": "/packages/35/section_definitions/0",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_iteration_number",
- "description": "scf iteration number",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_elk_section_reciprocal_lattice_vectors",
+ "sub_section": "/packages/35/section_definitions/1",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_energy_total",
- "description": "energy total",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_elk_section_atoms_group",
+ "sub_section": "/packages/35/section_definitions/2",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_free_energy",
- "description": "free energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_elk_section_spin",
+ "sub_section": "/packages/35/section_definitions/3",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_fleur_entropy",
- "description": "(tkb*entropy) TS",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_elk_section_xc",
+ "sub_section": "/packages/35/section_definitions/4",
+ "repeats": true
}
]
},
@@ -289650,9 +287403,9 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 6,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
+ "name": "Energy",
"base_sections": [
- "/packages/0/section_definitions/23"
+ "/packages/2/section_definitions/5"
],
"extends_base_section": true,
"quantities": [
@@ -289660,80 +287413,86 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_nkptd",
- "description": "number of all the k-points",
+ "name": "x_elk_fermi_energy",
+ "description": "Fermi energy",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_k_point_x",
- "description": "x component of vector of k point",
+ "name": "x_elk_core_electron_kinetic_energy",
+ "description": "Core-electron kinetic energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_k_point_y",
- "description": "y component of vector of k point",
+ "name": "x_elk_coulomb_energy",
+ "description": "Coulomb energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_k_point_z",
- "description": "z component of vector of k point",
+ "name": "x_elk_coulomb_potential_energy",
+ "description": "Coulomb potential energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_k_point_weight",
- "description": "weights of k point",
+ "name": "x_elk_nuclear_nuclear_energy",
+ "description": "Nuclear-nuclear energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_smearing_kind",
- "description": "The Brillouin zone integration mode. It can be one of hist - Use the histogram\nmode, this is the default; gauss - Use Gaussian smearing, tria - Use the\ntetrahedron method",
+ "name": "x_elk_electron_nuclear_energy",
+ "description": "Electron-nuclear energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_smearing_width",
- "description": "specifies the width of the broadening, smearing for calculation of fermi-energy &\nweights. The Fermi smearing can be parametrized by this energy",
+ "name": "x_elk_hartree_energy",
+ "description": "Hartree energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -289745,72 +287504,92 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_nr_of_valence_electrons",
- "description": "The number of electrons to be represented within the valence electron framework",
+ "name": "x_elk_madelung_energy",
+ "description": "Madelung energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_smearing_temperature",
- "description": "Fermi smearing temperature set in Kelvin",
+ "name": "x_elk_exchange_energy",
+ "description": "Exchange energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "kelvin"
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_input_parameters",
- "description": "",
+ "name": "x_elk_correlation_energy",
+ "description": "Correlation energy",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_parameters",
- "description": "",
+ "name": "x_elk_electron_entropic_energy",
+ "description": "Electron entropic energy",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_eigenvalues_parameters",
- "description": "",
+ "name": "x_elk_dos_fermi_scf_iteration",
+ "description": "DOS at Fermi energy",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ],
- "sub_sections": [
+ "shape": [],
+ "unit": "1 / joule"
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_fleur_section_XC",
- "sub_section": "/packages/36/section_definitions/2",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_elk_direct_gap_scf_iteration",
+ "description": "Estimated fundamental direct gap",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_elk_indirect_gap_scf_iteration",
+ "description": "Estimated fundamental indirect gap",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
}
]
},
@@ -289818,9 +287597,9 @@
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "XCFunctional",
+ "name": "Charges",
"base_sections": [
- "/packages/0/section_definitions/12"
+ "/packages/2/section_definitions/11"
],
"extends_base_section": true,
"quantities": [
@@ -289828,64 +287607,59 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_xc_correction",
- "description": "",
+ "name": "x_elk_core_charge",
+ "description": "Core charge scf iteration",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "BaseCalculation",
- "base_sections": [
- "/packages/2/section_definitions/32"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_fleur_n_occupied_states",
- "description": "",
+ "name": "x_elk_valence_charge",
+ "description": "Valence charge scf iteration",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_elk_interstitial_charge",
+ "description": "Interstitial charge scf iteration",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 37,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.gaussian.metainfo.gaussian",
- "section_definitions": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_geometry",
- "description": "section that contains Cartesian coordinates of the system for a given geometry",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atomic_number",
- "description": "atomic number for atoms",
+ "name": "x_elk_core_charge_final",
+ "description": "Core charge final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -289893,237 +287667,238 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_x_coord",
- "description": "x coordinate for the atoms",
+ "name": "x_elk_valence_charge_final",
+ "description": "Valence charge final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_y_coord",
- "description": "y coordinate for the atoms",
+ "name": "x_elk_interstitial_charge_final",
+ "description": "Interstitial charge final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "meter"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_z_coord",
- "description": "z coordinate for the atoms",
+ "name": "x_elk_fermi_energy",
+ "description": "Fermi energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "meter"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_hybrid_coeffs",
- "description": "section that contains coefficients for the hybrid DFT functionals",
- "quantities": [
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "hybrid_xc_coeff1",
- "description": "Coefficient for Hartree-Fock exchange in hybrid DFT functionals",
+ "name": "x_elk_core_electron_kinetic_energy",
+ "description": "Core-electron kinetic energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "hybrid_xc_coeff2",
- "description": "Coefficients for Slater exchange, non-local exchange, local correlation, and non-\nlocal correlation, respectively, in hybrid DFT functionals",
+ "name": "x_elk_coulomb_energy",
+ "description": "Coulomb energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_hybrid_xc_hfx",
- "description": "Hartree-Fock exchange",
+ "name": "x_elk_coulomb_potential_energy",
+ "description": "Coulomb potential energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_hybrid_xc_slater",
- "description": "Slater exchange",
+ "name": "x_elk_nuclear_nuclear_energy",
+ "description": "Nuclear-nuclear energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_hybrid_xc_nonlocalex",
- "description": "Slater exchange",
+ "name": "x_elk_electron_nuclear_energy",
+ "description": "Electron-nuclear energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_hybrid_xc_localcorr",
- "description": "Slater exchange",
+ "name": "x_elk_hartree_energy",
+ "description": "Hartree energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_hybrid_xc_nonlocalcorr",
- "description": "Slater exchange",
+ "name": "x_elk_madelung_energy",
+ "description": "Madelung energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_total_scf_one_geometry",
- "description": "Check for SCF convergence and writes the total energy value to backend"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_times",
- "description": "section that contains the execution times of the run",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "x_elk_exchange_energy",
+ "description": "Exchange energy final",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_program_termination_date",
- "description": "-",
+ "name": "x_elk_correlation_energy",
+ "description": "Correlation energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_program_cpu_time",
- "description": "-",
+ "name": "x_elk_electron_entropic_energy",
+ "description": "Electron entropic energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_atom_forces",
- "description": "section that contains Cartesian coordinates of the system for a given geometry",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_x_force",
- "description": "-",
+ "name": "x_elk_dos_fermi",
+ "description": "DOS at Fermi energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "newton"
+ "unit": "1 / joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_y_force",
- "description": "-",
+ "name": "x_elk_direct_gap",
+ "description": "Estimated fundamental direct gap final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "newton"
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_z_force",
- "description": "-",
+ "name": "x_elk_indirect_gap",
+ "description": "Estimated fundamental indirect gap final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "newton"
+ "unit": "joule"
}
]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 36,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.exciting.metainfo.exciting",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_exciting_section_geometry_optimization",
+ "description": "section for geometry optimization"
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_molecular_multipoles",
- "description": "Section describing multipoles (charges, dipoles,...).",
+ "name": "x_exciting_section_atoms_group",
+ "description": "a group of atoms of the same type",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "charge",
- "description": "Value of the total charge of the system (in electronic units).",
+ "name": "x_exciting_geometry_atom_labels",
+ "description": "labels of atom",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290134,8 +287909,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "dipole_moment_x",
- "description": "Value of the x component of the dipole moment (Debye).",
+ "name": "x_exciting_geometry_atom_number",
+ "description": "number to identify the atoms of a species",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290146,8 +287921,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "dipole_moment_y",
- "description": "Value of the y component of the dipole moment (Debye).",
+ "name": "x_exciting_atom_number",
+ "description": "number to identify the atoms of a species in the geometry optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290158,8 +287933,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "dipole_moment_z",
- "description": "Value of the z component of the dipole moment (Debye).",
+ "name": "x_exciting_atom_label",
+ "description": "labels of atoms in geometry optimization",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290170,8 +287945,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "quadrupole_moment_xx",
- "description": "Value of the xx component of the quadrupole moment (Debye-Ang).",
+ "name": "x_exciting_MT_external_magnetic_field_atom_number",
+ "description": "number to identify the atoms of a species on which a magnetic field is applied",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290182,11 +287957,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "quadrupole_moment_yy",
- "description": "Value of the yy component of the quadrupole moment (Debye-Ang).",
+ "name": "x_exciting_geometry_atom_positions",
+ "description": "atomic positions",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290194,11 +287969,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "quadrupole_moment_zz",
- "description": "Value of the zz component of the quadrupole moment (Debye-Ang).",
+ "name": "x_exciting_geometry_atom_positions_x",
+ "description": "x component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290206,11 +287981,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "quadrupole_moment_xy",
- "description": "Value of the xy component of the quadrupole moment (Debye-Ang).",
+ "name": "x_exciting_geometry_atom_positions_y",
+ "description": "y component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290218,11 +287993,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "quadrupole_moment_xz",
- "description": "Value of the xz component of the quadrupole moment (Debye-Ang).",
+ "name": "x_exciting_geometry_atom_positions_z",
+ "description": "z component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290230,11 +288005,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "quadrupole_moment_yz",
- "description": "Value of the yz component of the quadrupole moment (Debye-Ang).",
+ "name": "x_exciting_MT_external_magnetic_field_x",
+ "description": "x component of the magnetic field",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290242,11 +288017,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_xxx",
- "description": "Value of the xxx component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_MT_external_magnetic_field_y",
+ "description": "y component of the magnetic field",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290254,11 +288029,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_yyy",
- "description": "Value of the yyy component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_MT_external_magnetic_field_z",
+ "description": "z component of the magnetic field",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
@@ -290266,11 +288041,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_zzz",
- "description": "Value of the zzz component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_muffin_tin_points",
+ "description": "muffin-tin points",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -290278,20 +288053,21 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_xyy",
- "description": "Value of the xyy component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_muffin_tin_radius",
+ "description": "muffin-tin radius",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_xxy",
- "description": "Value of the xxy component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_atom_position_format",
+ "description": "whether the atomic positions are given in cartesian or vector coordinates",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290302,68 +288078,82 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_xxz",
- "description": "Value of the xxz component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_magnetic_field_format",
+ "description": "whether the magnetic field is given in cartesian or vector coordinates",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_exciting_section_bandstructure",
+ "description": "bandstructure values",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_xzz",
- "description": "Value of the xzz component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_band_number_of_vertices",
+ "description": "number of vertices along the kpoint path used for the bandstructure plot",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_yzz",
- "description": "Value of the yzz component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_band_number_of_kpoints",
+ "description": "number of points along the kpoint path used for the bandstructure plot",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_yyz",
- "description": "Value of the yyz component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_band_vertex_labels",
+ "description": "labels of the vertices along the kpoint path used for the bandstructure plot",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": []
+ "shape": [
+ "x_exciting_band_number_of_vertices"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "octapole_moment_xyz",
- "description": "Value of the xyz component of the octapole moment (Debye-Ang**2).",
+ "name": "x_exciting_band_vertex_coordinates",
+ "description": "coordinates of the vertices along the kpoint path used for the bandstructure plot",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_band_number_of_vertices",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxxx",
- "description": "Value of the xxxx component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_band_structure_kind",
+ "description": "String to specify the kind of band structure (either electronic or vibrational).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290372,240 +288162,311 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyyy",
- "description": "Value of the yyyy component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_band_number_of_eigenvalues",
+ "description": "number of eigenvalues per k-point",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzzz",
- "description": "Value of the zzzz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_band_k_points",
+ "description": "Fractional coordinates of the k points (in the basis of the reciprocal-lattice\nvectors) for which the electronic energy are given.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_band_number_of_kpoints"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxxy",
- "description": "Value of the xxxy component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_band_energies",
+ "description": "$k$-dependent energies of the electronic band structure.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "number_of_spin_channels",
+ "x_exciting_band_number_of_kpoints",
+ "x_exciting_band_number_of_eigenvalues"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxxz",
- "description": "Value of the xxxz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_band_value",
+ "description": "Bandstructure energy values",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [],
+ "unit": "joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_exciting_section_dos",
+ "description": "dos values",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyyx",
- "description": "Value of the yyyx component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_dos_energy",
+ "description": "energy value for a dos point",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyyz",
- "description": "Value of the yyyz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_dos_value",
+ "description": "Density of states values",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [],
+ "unit": "1 / joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_exciting_section_fermi_surface",
+ "description": "Fermi surface values",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzzx",
- "description": "Value of the zzzx component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_fermi_energy_fermi_surface",
+ "description": "Fermi energy for Fermi surface",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzzy",
- "description": "Value of the zzzy component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_grid_fermi_surface",
+ "description": "number of points in the mesh to calculate the Fermi surface",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxyy",
- "description": "Value of the xxyy component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_number_of_bands_fermi_surface",
+ "description": "Number of bands for fermi surface",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxzz",
- "description": "Value of the xxzz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_number_of_mesh_points_fermi_surface",
+ "description": "Number of mesh points for fermi surface",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyzz",
- "description": "Value of the yyzz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_origin_fermi_surface",
+ "description": "Origin (in lattice coordinate) of the region where the Fermi surface is calculated",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxyz",
- "description": "Value of the xxyz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_values_fermi_surface",
+ "description": "Fermi surface values",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_number_of_bands_fermi_surface",
+ "x_exciting_number_of_mesh_points_fermi_surface"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyxz",
- "description": "Value of the yyxz component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_vectors_fermi_surface",
+ "description": "Vectors (in lattice coordinate) defining the region where the Fermi surface is\ncalculated",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [
+ 3,
+ 3
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_exciting_section_lattice_vectors",
+ "description": "lattice vectors",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzxy",
- "description": "Value of the zzxy component of the hexadecapole moment (Debye-Ang**3).",
+ "name": "x_exciting_geometry_lattice_vector_x",
+ "description": "x component of lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_molecular_multipole_lm",
- "description": "Tuples of $l$ and $m$ values for which the molecular multipoles (including the\nelectric charge, dipole, etc.) are given. The meaning of the integer number $l$ is\nmonopole/charge for $l=0$, dipole for $l=1$, quadrupole for $l=2$, etc. The\nmeaning of the integer numbers $m$ is specified by molecular_multipole_m_kind.",
+ "name": "x_exciting_geometry_lattice_vector_y",
+ "description": "y component of lattice vector",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": [
- "x_gaussian_number_of_lm_molecular_multipoles",
- 2
- ]
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_molecular_multipole_m_kind",
- "description": "String describing what the integer numbers $m$ in molecular_multipole_lm mean.\nAllowed values (for atomic multipoles) are listed in the [m\\_kind wiki\npage](https://gitlab.rzg.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/m-kind).",
+ "name": "x_exciting_geometry_lattice_vector_z",
+ "description": "z component of lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_exciting_section_reciprocal_lattice_vectors",
+ "description": "reciprocal lattice vectors",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_geometry_reciprocal_lattice_vector_x",
+ "description": "x component of reciprocal lattice vector",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_molecular_multipole_values",
- "description": "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole for\n$l$ = 1, etc.).",
+ "name": "x_exciting_geometry_reciprocal_lattice_vector_y",
+ "description": "y component of reciprocal lattice vector",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "x_gaussian_number_of_lm_molecular_multipoles"
- ]
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_number_of_lm_molecular_multipoles",
- "description": "Number of $l,m$ combinations for which molecular multipoles are given.",
+ "name": "x_exciting_geometry_reciprocal_lattice_vector_z",
+ "description": "z component of reciprocal lattice vector",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
+ "m_parent_index": 7,
"m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_geometry_optimization_info",
- "description": "Specifies whether a geometry optimization is converged.",
+ "name": "x_exciting_section_spin",
+ "description": "section for exciting spin treatment",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_geometry_optimization_converged",
- "description": "Specifies whether a geometry optimization is converged.",
+ "name": "x_exciting_spin_treatment",
+ "description": "Spin treatment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -290616,112 +288477,129 @@
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
+ "m_parent_index": 8,
"m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_frequencies",
- "description": "section for the values of the frequencies, reduced masses and normal mode vectors",
+ "name": "x_exciting_section_xc",
+ "description": "index for exciting functional",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_frequency_values",
- "description": "values of frequencies, in cm-1",
+ "name": "x_exciting_xc_functional",
+ "description": "index for exciting functional",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_atom_forces",
+ "description": "Forces acting on the atoms.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": [
- "number_of_frequency_rows"
- ]
+ "x_exciting_number_of_atoms",
+ 3
+ ],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_frequencies",
- "description": "values of frequencies, in cm-1",
+ "name": "x_exciting_atom_IBS_forces",
+ "description": "IBS correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_frequencies"
- ]
+ "x_exciting_number_of_atoms",
+ 3
+ ],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_reduced_masses",
- "description": "values of normal mode reduced masses",
+ "name": "x_exciting_geometry_optimization_method",
+ "description": "Geometry optimization method",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_reduced_masses_rows"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_red_masses",
- "description": "values of normal mode reduced masses",
+ "name": "x_exciting_geometry_optimization_step",
+ "description": "Geometry optimization step",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_frequencies"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_normal_modes",
- "description": "normal mode vectors",
+ "name": "x_exciting_atom_core_forces",
+ "description": "core correction to the Force acting on the atoms.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": [
- "number_of_normal_modes_rows"
- ]
+ "x_exciting_number_of_atoms",
+ 3
+ ],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_normal_mode_values",
- "description": "normal mode vectors",
+ "name": "x_exciting_atom_HF_forces",
+ "description": "HF correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_frequencies",
- "number_of_atoms",
+ "x_exciting_number_of_atoms",
3
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_thermochem",
- "description": "section for thermochemical quantities",
- "quantities": [
+ ],
+ "unit": "newton"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_temperature",
- "description": "Value of temperature for thermochemical values",
+ "name": "x_exciting_atom_IBS_forces_x",
+ "description": "x-component of the IBS correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290730,10 +288608,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_pressure",
- "description": "Value of pressure for thermochemical values",
+ "name": "x_exciting_atom_IBS_forces_y",
+ "description": "y-component of the IBS correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290742,10 +288620,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_moment_of_inertia_X",
- "description": "X component of moment of inertia",
+ "name": "x_exciting_atom_IBS_forces_z",
+ "description": "z-component of the IBS correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290754,10 +288632,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_moment_of_inertia_Y",
- "description": "Y component of moment of inertia",
+ "name": "x_exciting_atom_core_forces_x",
+ "description": "x-component of the core correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290766,10 +288644,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_moment_of_inertia_Z",
- "description": "Z component of moment of inertia",
+ "name": "x_exciting_atom_core_forces_y",
+ "description": "y-component of the core correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290778,24 +288656,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_moments",
- "description": "Values of moments of inertia",
+ "name": "x_exciting_atom_core_forces_z",
+ "description": "z-component of the core correction to the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_zero_point_energy",
- "description": "Value of zero-point energy",
+ "name": "x_exciting_atom_HF_forces_x",
+ "description": "x-component of the HF Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290804,10 +288680,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_thermal_correction_energy",
- "description": "Value of thermal correction to total energy",
+ "name": "x_exciting_atom_HF_forces_y",
+ "description": "y-component of the HF Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290816,10 +288692,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_thermal_correction_enthalpy",
- "description": "Value of thermal correction to enthalpy",
+ "name": "x_exciting_atom_HF_forces_z",
+ "description": "z-component of the HF Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -290828,209 +288704,150 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_thermal_correction_free_energy",
- "description": "Value of thermal correction to Gibbs free energy",
+ "name": "x_exciting_atom_forces_x",
+ "description": "x-component of the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_force_constant_matrix",
- "description": "section for force constant matrix in Cartesians. Units are mdyne.Angstrom",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_force_constants",
- "description": "Force constant matrix elements",
+ "name": "x_exciting_atom_forces_y",
+ "description": "y-component of the Force acting on the atoms.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_force_constant_values",
- "description": "Force constant matrix element values",
+ "name": "x_exciting_atom_forces_z",
+ "description": "z-component of the Force acting on the atoms.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "number_of_degrees_of_freedom",
- "number_of_degrees_of_freedom"
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_orbital_symmetries",
- "description": "section for the symmetry of the MOs",
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_occ_symmetry_values",
- "description": "symmetry of the alpha occupied MOs",
+ "name": "x_exciting_core_electron_kinetic_energy",
+ "description": "Core-electron kinetic energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "number_of_alpha_occ_rows"
- ]
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_vir_symmetry_values",
- "description": "symmetry of the alpha virtual MOs",
+ "name": "x_exciting_core_leakage",
+ "description": "Core leakage",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "number_of_alpha_vir_rows"
- ]
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_occ_symmetry_values",
- "description": "symmetry of the beta occupied MOs",
+ "name": "x_exciting_correlation_energy",
+ "description": "Correlation energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "number_of_beta_occ_rows"
- ]
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_vir_symmetry_values",
- "description": "symmetry of the beta virtual MOs",
+ "name": "x_exciting_coulomb_energy",
+ "description": "Coulomb energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "number_of_beta_vir_rows"
- ]
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_symmetries",
- "description": "symmetry of the alpha MOs",
+ "name": "x_exciting_coulomb_potential_energy",
+ "description": "Coulomb potential energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "number_of_alpha_mos"
- ]
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_symmetries",
- "description": "symmetry of the beta MOs",
+ "name": "x_exciting_dos_fermi",
+ "description": "DOS at Fermi energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": [
- "number_of_beta_mos"
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_symmetry",
- "description": "section for the symmetry of the electronic state",
- "quantities": [
+ "shape": [],
+ "unit": "1 / joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_elstate_symmetry",
- "description": "symmetry group of the electronic state",
+ "name": "x_exciting_effective_potential_energy",
+ "description": "Effective potential energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 12,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_elstruc_method",
- "description": "Section containing electronic structure method.",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_electronic_structure_method",
- "description": "Name of electronic structure method.",
+ "name": "x_exciting_electron_nuclear_energy",
+ "description": "Electron-nuclear energy final",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 13,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_energy_components",
- "description": "Section containing total energy components"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_moller_plesset",
- "description": "Perturbative Moller-Plesset energies.",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp2_correction_energy",
- "description": "Difference between SCF and MP2 energies.",
+ "name": "x_exciting_exchange_energy",
+ "description": "Exchange energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -291040,10 +288857,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp3_correction_energy",
- "description": "Difference between SCF and MP3 energies.",
+ "name": "x_exciting_fermi_energy",
+ "description": "Fermi energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -291053,10 +288870,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp4dq_correction_energy",
- "description": "Difference between SCF and MP4(DQ) energies.",
+ "name": "x_exciting_gap",
+ "description": "Estimated fundamental gap",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -291066,80 +288883,87 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp4sdq_correction_energy",
- "description": "Difference between SCF and MP4(SDQ) energies.",
+ "name": "x_exciting_geometry_atom_forces_x",
+ "description": "x component of the force acting on the atom",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp4sdtq_correction_energy",
- "description": "Difference between SCF and MP4(SDTQ) energies.",
+ "name": "x_exciting_geometry_atom_forces_y",
+ "description": "y component of the force acting on the atom",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp5_correction_energy",
- "description": "Difference between SCF and MP5 energies.",
+ "name": "x_exciting_geometry_atom_forces_z",
+ "description": "z component of the force acting on the atom",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_coupled_cluster",
- "description": "Coupled cluster energies.",
- "quantities": [
+ "unit": "newton"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_ccsd_correction_energy",
- "description": "Difference between SCF and CCSD energies.",
+ "name": "x_exciting_geometry_dummy",
+ "description": "time for scf in geometry optimization",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 33,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_maximum_force_magnitude",
+ "description": "Maximum force magnitude in geometry optimization",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_quadratic_ci",
- "description": "Quadratic CI energies.",
- "quantities": [
+ "unit": "newton"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 34,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_geometry_optimization_threshold_force",
+ "description": "Value of threshold for the force modulus as convergence criterion of the\ngeometry_optimization_method used in exciting",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "newton"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_qcisd_correction_energy",
- "description": "Difference between SCF and QCISD energies.",
+ "name": "x_exciting_hartree_energy",
+ "description": "Hartree energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -291149,54 +288973,36 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_qcisdtq_correction_energy",
- "description": "Difference between SCF and QCISD(TQ) energies.",
+ "name": "x_exciting_interstitial_charge",
+ "description": "Interstitial charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 17,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_ci",
- "description": "CI energies.",
- "quantities": [
+ "unit": "coulomb"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_ci_correction_energy",
- "description": "Difference between SCF and CI energies.",
+ "name": "x_exciting_madelung_energy",
+ "description": "Madelung energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 18,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_semiempirical",
- "description": "semiempirical convergence cycles and energies.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_semiempirical_energy",
- "description": "semiempirical energies.",
+ "name": "x_exciting_nuclear_nuclear_energy",
+ "description": "Nuclear-nuclear energy final",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -291206,221 +289012,202 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_semiempirical_method",
- "description": "semiempirical method.",
+ "name": "x_exciting_store_total_forces",
+ "description": "Temporary storing converged atom forces cartesian",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 19,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_molmech",
- "description": "molecular mechanics method and energies.",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_molmech_method",
- "description": "molecular mechanics method.",
+ "name": "x_exciting_total_MT_charge",
+ "description": "Total charge in muffin-tins",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_models",
- "description": "composite model chemistries."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_excited_initial",
- "description": "Excited state energies and properties"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_excited",
- "description": "CI singles, TDDFT/TDHF, ZINDO or EOMCCSD excited state energies and properties",
- "quantities": [
+ "shape": [],
+ "unit": "coulomb"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 41,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_excited_state_number",
- "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state number",
+ "name": "x_exciting_XC_potential",
+ "description": "XC potential final",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 42,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_excited_energy",
- "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state energy",
+ "name": "x_exciting_xs_bse_epsilon_energies",
+ "description": "Energies of the dielectric function epsilon",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ],
"unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 43,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_excited_oscstrength",
- "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state oscillator strength",
+ "name": "x_exciting_xs_bse_epsilon_im",
+ "description": "Imaginary part of the dielectric function epsilon",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 44,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_excited_spin_squared",
- "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state spin squared value",
+ "name": "x_exciting_xs_bse_epsilon_re",
+ "description": "Real part of the dielectric function epsilon",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 45,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_excited_transition",
- "description": "CIS, TDDFT/TDHF, ZINDO or EOMCCSD excited state MOs involved in transitions and\ntheir coefficients",
+ "name": "x_exciting_xs_bse_exciton_amplitude_im",
+ "description": "Imaginary part of the transition amplitude",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_casscf",
- "description": "CASSCF energies and properties",
- "quantities": [
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_excitons"
+ ]
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 46,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_casscf_energy",
- "description": "CASSCF energy",
+ "name": "x_exciting_xs_bse_exciton_amplitude_re",
+ "description": "Real part of the transition amplitude",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_excitons"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 47,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_casscf_determinant",
- "description": "CASSCF determinant number",
+ "name": "x_exciting_xs_bse_exciton_binding_energies",
+ "description": "Exciton binding energies",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_excitons"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 48,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_casscf_coefficient",
- "description": "CASSCF determinant coefficient",
+ "name": "x_exciting_xs_bse_exciton_energies",
+ "description": "Exciton energies",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
- "m_parent_sub_section": "section_definitions",
- "name": "System",
- "base_sections": [
- "/packages/1/section_definitions/6"
- ],
- "extends_base_section": true,
- "quantities": [
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_excitons"
+ ],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 49,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_number_of_atoms",
- "description": "number of atoms of the system",
+ "name": "x_exciting_xs_bse_exciton_oscillator_strength",
+ "description": "Exciton oscillator strength",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_excitons"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 50,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atomic_masses",
- "description": "atomic masses for atoms",
+ "name": "x_exciting_xs_bse_loss",
+ "description": "Loss function",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 51,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_total_charge",
- "description": "Total charge of the system.",
+ "name": "x_exciting_xs_bse_loss_energies",
+ "description": "Energies of the loss function",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 52,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_spin_target_multiplicity",
- "description": "Target (user-imposed) value of the spin multiplicity $M=2S+1$, where $S$ is the\ntotal spin. It is an integer value. This value is not necessarly the value\nobtained at the end of the calculation. See spin_S2 for the converged value of the\nspin moment.",
+ "name": "x_exciting_xs_bse_number_of_components",
+ "description": "Number of independent components in the dielectric tensor",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -291429,352 +289216,272 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 53,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_geometry_lattice_vector_x",
- "description": "x component of lattice vector",
+ "name": "x_exciting_xs_bse_number_of_energy_points",
+ "description": "Energy mesh for the dielectric function, conductivity and loss function",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 54,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_geometry_lattice_vector_y",
- "description": "y component of lattice vector",
+ "name": "x_exciting_xs_bse_number_of_excitons",
+ "description": "Total number of excitons",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 55,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_geometry_lattice_vector_z",
- "description": "z component of lattice vector",
+ "name": "x_exciting_xs_bse_sigma_energies",
+ "description": "Energies of the conductivity function sigma",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 56,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_masses",
- "description": "values of atomic masses",
+ "name": "x_exciting_xs_bse_sigma_im",
+ "description": "Imaginary part of the conductivity function sigma",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_atoms"
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
- "m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 57,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_forces",
- "description": "Forces acting on the atoms, calculated as minus gradient of energy_total.",
- "categories": [
- "/packages/37/category_definitions/1"
- ],
+ "name": "x_exciting_xs_bse_sigma_re",
+ "description": "Real part of the conductivity function sigma",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_atoms",
- 3
- ],
- "unit": "newton"
+ "x_exciting_xs_bse_number_of_components",
+ "x_exciting_xs_bse_number_of_energy_points"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 58,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_energy_total_scf_converged",
- "description": "SCF total energy converged for a given geometry.",
+ "name": "x_exciting_xs_tddft_dielectric_function_local_field",
+ "description": "Dielectric function epsilon including local-field effects",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": [
+ 2,
+ "x_exciting_xs_tddft_number_of_q_points",
+ "x_exciting_xs_tddft_number_of_components",
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 59,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_number_of_scf_iterations",
- "description": "Number of performed self-consistent field (SCF) iterations at DFT level.",
- "categories": [
- "/packages/37/category_definitions/2"
- ],
+ "name": "x_exciting_xs_tddft_dielectric_function_no_local_field",
+ "description": "Dielectric function epsilon without local-field effects",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_hybrid_coeffs",
- "sub_section": "/packages/37/section_definitions/1",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_total_scf_one_geometry",
- "sub_section": "/packages/37/section_definitions/2",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_atom_forces",
- "sub_section": "/packages/37/section_definitions/4",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_molecular_multipoles",
- "sub_section": "/packages/37/section_definitions/5",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_energy_components",
- "sub_section": "/packages/37/section_definitions/13",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_moller_plesset",
- "sub_section": "/packages/37/section_definitions/14",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_coupled_cluster",
- "sub_section": "/packages/37/section_definitions/15",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_quadratic_ci",
- "sub_section": "/packages/37/section_definitions/16",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 8,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_ci",
- "sub_section": "/packages/37/section_definitions/17",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_semiempirical",
- "sub_section": "/packages/37/section_definitions/18",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 10,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_molmech",
- "sub_section": "/packages/37/section_definitions/19",
- "repeats": true
+ "shape": [
+ 2,
+ "x_exciting_xs_tddft_number_of_q_points",
+ "x_exciting_xs_tddft_number_of_components",
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ]
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_models",
- "sub_section": "/packages/37/section_definitions/20",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 60,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_tddft_dielectric_tensor_no_sym",
+ "description": "No-symmetrized static dielectric tensor",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "x_exciting_xs_tddft_number_of_q_points",
+ 2,
+ 3,
+ 3
+ ]
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 12,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_excited_initial",
- "sub_section": "/packages/37/section_definitions/21",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 61,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_tddft_dielectric_tensor_sym",
+ "description": "Symmetrized static dielectric tensor",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "x_exciting_xs_tddft_number_of_q_points",
+ 2,
+ 3,
+ 3
+ ]
},
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 13,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_excited",
- "sub_section": "/packages/37/section_definitions/22",
- "repeats": true
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 62,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_tddft_epsilon_energies",
+ "description": "Array containing the set of discrete energy values for the dielectric function\nepsilon.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ],
+ "unit": "joule"
},
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 14,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_casscf",
- "sub_section": "/packages/37/section_definitions/23",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 63,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_chk_file",
- "description": "binary file with detailed output information",
+ "name": "x_exciting_xs_tddft_loss_function_local_field",
+ "description": "Loss function including local-field effects",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_tddft_number_of_q_points",
+ "x_exciting_xs_tddft_number_of_components",
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 64,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_memory",
- "description": "total memory for the run",
+ "name": "x_exciting_xs_tddft_loss_function_no_local_field",
+ "description": "Loss function without local-field effects",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_tddft_number_of_q_points",
+ "x_exciting_xs_tddft_number_of_components",
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 65,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_number_of_processors",
- "description": "number of processors used",
+ "name": "x_exciting_xs_tddft_number_of_epsilon_values",
+ "description": "Gives the number of energy values for the dielectric function epsilon.",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 66,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_program_execution_date",
- "description": "-",
+ "name": "x_exciting_xs_tddft_number_of_optical_components",
+ "description": "Number of independent components in the dielectric function epsilon",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 67,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_program_release_date",
- "description": "-",
+ "name": "x_exciting_xs_tddft_number_of_q_points",
+ "description": "Number of Q points",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 68,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_program_implementation",
- "description": "-",
+ "name": "x_exciting_xs_tddft_optical_component",
+ "description": "Value of the independent optical components in the dielectric function epsilon",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": []
+ "shape": [
+ "x_exciting_xs_tddft_number_of_optical_components"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 69,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_positions",
- "description": "Positions of all the atoms, in Cartesian coordinates. This metadata defines a\nconfiguration and is therefore required.",
- "categories": [
- "/packages/37/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_sigma_local_field",
+ "description": "Sigma including local-field effects",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_atoms",
- 3
- ],
- "unit": "meter"
+ 2,
+ "x_exciting_xs_tddft_number_of_q_points",
+ "x_exciting_xs_tddft_number_of_components",
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 70,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_atom_labels",
- "description": "Labels of the atoms. These strings identify the atom kind and conventionally start\nwith the symbol of the atomic species, possibly followed by a number. The same\natomic species can be labelled with more than one atom_labels in order to\ndistinguish, e.g., atoms of the same species assigned to different atom-centered\nbasis sets or pseudopotentials, or simply atoms in different locations in the\nstructure (e.g., bulk and surface). These labels can also be used for *particles*\nthat do not correspond to physical atoms (e.g., ghost atoms in some codes using\natom-centered basis sets). This metadata defines a configuration and is therefore\nrequired.",
- "categories": [
- "/packages/37/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_sigma_no_local_field",
+ "description": "Sigma without local-field effects",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 2,
+ "x_exciting_xs_tddft_number_of_q_points",
+ "x_exciting_xs_tddft_number_of_components",
+ "x_exciting_xs_tddft_number_of_epsilon_values"
+ ]
}
],
"sub_sections": [
@@ -291782,75 +289489,51 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_geometry",
- "sub_section": "/packages/37/section_definitions/0",
+ "name": "x_exciting_section_bandstructure",
+ "sub_section": "/packages/36/section_definitions/2",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_times",
- "sub_section": "/packages/37/section_definitions/3",
+ "name": "x_exciting_section_dos",
+ "sub_section": "/packages/36/section_definitions/3",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_geometry_optimization_info",
- "sub_section": "/packages/37/section_definitions/6",
+ "name": "x_exciting_section_fermi_surface",
+ "sub_section": "/packages/36/section_definitions/4",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_frequencies",
- "sub_section": "/packages/37/section_definitions/7",
+ "name": "x_exciting_section_MT_charge_atom",
+ "sub_section": "/packages/36/section_definitions/11",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_thermochem",
- "sub_section": "/packages/37/section_definitions/8",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_force_constant_matrix",
- "sub_section": "/packages/37/section_definitions/9",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 6,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_orbital_symmetries",
- "sub_section": "/packages/37/section_definitions/10",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 7,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_symmetry",
- "sub_section": "/packages/37/section_definitions/11",
+ "name": "x_exciting_section_MT_moment_atom",
+ "sub_section": "/packages/36/section_definitions/12",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 27,
+ "m_parent_index": 10,
"m_parent_sub_section": "section_definitions",
- "name": "ScfIteration",
+ "name": "System",
"base_sections": [
- "/packages/2/section_definitions/33"
+ "/packages/1/section_definitions/6"
],
"extends_base_section": true,
"quantities": [
@@ -291858,61 +289541,62 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_energy_total_scf_iteration",
- "description": "Total energy calculated with a given method during the self-consistent field (SCF)\niterations.",
+ "name": "x_exciting_brillouin_zone_volume",
+ "description": "Brillouin zone volume",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "1 / meter ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_delta_energy_total_scf_iteration",
- "description": "Total energy increment calculated with a given method during the self-consistent\nfield (SCF) iterations.",
+ "name": "x_exciting_core_charge",
+ "description": "Core charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_single_configuration_calculation_converged",
- "description": "Determines whether a single configuration calculation is converged.",
+ "name": "x_exciting_core_charge_initial",
+ "description": "Core charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_spin_S2",
- "description": "Real value of spin squared.",
+ "name": "x_exciting_electronic_charge",
+ "description": "Electronic charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_after_annihilation_spin_S2",
- "description": "Real value of spin squared resulting from the annihilation of the first spin\ncontaminant.",
+ "name": "x_exciting_empty_states",
+ "description": "Number of empty states",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
@@ -291920,37 +289604,40 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_energy_scf",
- "description": "Value of the SCF total energy, either HF or DFT.",
+ "name": "x_exciting_clathrates_atom_labels",
+ "description": "Labels of the atoms in the clathrates.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [],
- "unit": "joule"
+ "shape": [
+ "number_of_atoms"
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_perturbation_energy",
- "description": "Value of the perturbation energy for double hybrids",
+ "name": "x_exciting_clathrates_atom_coordinates",
+ "description": "Ordered list of the atoms coordinates in the clathrates.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
- "unit": "joule"
+ "shape": [
+ "number_of_atoms",
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_hf_detect",
- "description": "Determine if the SCF method is one of RHF, UHF, or ROHF",
+ "name": "x_exciting_clathrates",
+ "description": "It indicates whether the system is a clathrate.",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
@@ -291958,489 +289645,371 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_energy_electrostatic",
- "description": "Total electrostatic energy (nuclei + electrons), defined consistently with\ncalculation_method.",
+ "name": "x_exciting_gkmax",
+ "description": "Maximum length of |G+k| for APW functions",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_energy_error",
- "description": "Error in the total energy. Defined consistently with XC_method.",
+ "name": "x_exciting_gmaxvr",
+ "description": "Maximum length of |G|",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_electronic_kinetic_energy",
- "description": "Self-consistent electronic kinetic energy as defined in XC_method.",
+ "name": "x_exciting_gvector_size_x",
+ "description": "G-vector grid size x",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 28,
- "m_parent_sub_section": "section_definitions",
- "name": "BandEnergies",
- "base_sections": [
- "/packages/2/section_definitions/13"
- ],
- "extends_base_section": true,
- "quantities": [
+ "shape": []
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_occ_eigenvalues_values",
- "description": "values of eigenenergies for occupied alpha MOs",
+ "name": "x_exciting_gvector_size_y",
+ "description": "G-vector grid size y",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_vir_eigenvalues_values",
- "description": "values of eigenenergies for virtual alpha MOs",
+ "name": "x_exciting_gvector_size_z",
+ "description": "G-vector grid size z",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_occ_eigenvalues_values",
- "description": "values of eigenenergies for occupied beta MOs",
+ "name": "x_exciting_gvector_size",
+ "description": "G-vector grid size",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_vir_eigenvalues_values",
- "description": "values of eigenenergies for virtual beta MOs",
+ "name": "x_exciting_gvector_total",
+ "description": "G-vector total",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_eigenvalues",
- "description": "values of eigenenergies, alpha occ",
+ "name": "x_exciting_hamiltonian_size",
+ "description": "Maximum Hamiltonian size",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_alpha_mos"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_eigenvalues",
- "description": "values of eigenenergies, beta occ",
+ "name": "x_exciting_kpoint_offset_x",
+ "description": "K-points offset x component",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "number_of_beta_mos"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_occupations",
- "description": "values of eigenenergies, alpha occ",
+ "name": "x_exciting_kpoint_offset_y",
+ "description": "K-points offset y component",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "number_of_alpha_mos"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_occupations",
- "description": "values of eigenenergies, beta occ",
+ "name": "x_exciting_kpoint_offset_z",
+ "description": "K-points offset z component",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [
- "number_of_beta_mos"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_eigenvalues_occupation",
- "description": "Occupation of the eigenstates whose (energy) eigenvalues are given in\neigenvalues_values.",
+ "name": "x_exciting_kpoint_offset",
+ "description": "K-points offset",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
- "number_of_spin_channels",
- "number_of_eigenvalues_kpoints",
- "number_of_eigenvalues"
+ 3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_eigenvalues_values",
- "description": "Values of the (electronic-energy) eigenvalues. Their occupations are given in\neigenvalues_occupation.",
+ "name": "x_exciting_lmaxapw",
+ "description": "Angular momentum cut-off for the APW functions",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_spin_channels",
- "number_of_eigenvalues_kpoints",
- "number_of_eigenvalues"
- ],
- "unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 29,
- "m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_settings",
- "description": "electronic structure method, basis set, etc.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_settings_corrected",
- "description": "electronic structure method, basis set, etc.",
+ "name": "x_exciting_lo",
+ "description": "Total number of local-orbitals",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_method",
- "description": "String identifying in an unique way the electronic structure method used for the\nfinal wavefunctions.",
+ "name": "x_exciting_nuclear_charge",
+ "description": "Nuclear charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_gaussian_xc",
- "description": "String identifying in an unique way the XC method used for the final\nwavefunctions.",
+ "name": "x_exciting_number_kpoint_x",
+ "description": "number k-points x",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_gaussian_section_elstruc_method",
- "sub_section": "/packages/37/section_definitions/12",
- "repeats": true
- }
- ]
- }
- ],
- "category_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 0,
- "m_parent_sub_section": "category_definitions",
- "name": "x_gaussian_configuration_core",
- "description": "Properties defining the current configuration."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 1,
- "m_parent_sub_section": "category_definitions",
- "name": "x_gaussian_atom_forces_type",
- "description": "Some forces on the atoms (i.e. minus derivatives of some energy with respect to the\natom position)."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 2,
- "m_parent_sub_section": "category_definitions",
- "name": "x_gaussian_scf_info",
- "description": "Information on the self-consistent field (SCF) procedure."
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 38,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.gpaw.metainfo.gpaw",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gpaw_section_paw_method",
- "description": "GPAW PAW specific information",
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_number_of_packed_ap_elements",
- "description": "number of PAW projector matrix elements in packed format",
+ "name": "x_exciting_number_kpoint_y",
+ "description": "number k-points y",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_number_of_projectors",
- "description": "number of PAW projectors",
+ "name": "x_exciting_number_kpoint_z",
+ "description": "number k-points z",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_atomic_density_matrices",
- "description": "atomic density matrices in the PAW formalism",
+ "name": "x_exciting_kpoint_grid",
+ "description": "kpoint grid",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": [
- "number_of_spin_channels",
- "x_gpaw_number_of_packed_ap_elements"
+ 3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_fixed_spin_Sz",
- "description": "Target value (fixed) of the z projection of the spin moment operator $S^z$ for the\nconverged calculation with the XC_method.",
+ "name": "x_exciting_number_kpoints",
+ "description": "number k-points",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_magnetic_moments",
- "description": "Magnetic moments projected onto atoms. The sum gives the total magnetic moment",
+ "name": "x_exciting_number_of_atoms",
+ "description": "The number of atoms in the unit cell",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_atoms"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_projections_imag",
- "description": "projections in the PAW formalism (imaginary part)",
+ "name": "x_exciting_potential_mixing",
+ "description": "Mixing type for potential",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
- "shape": [
- "number_of_spin_channels",
- "number_of_eigenvalues_kpoints",
- "number_of_eigenvalues",
- "x_gpaw_number_of_projectors"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_projections_real",
- "description": "projections in the PAW formalism (real part)",
+ "name": "x_exciting_pw",
+ "description": "Maximum number of plane-waves",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- "number_of_spin_channels",
- "number_of_eigenvalues_kpoints",
- "number_of_eigenvalues",
- "x_gpaw_number_of_projectors"
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_spin_Sz",
- "description": "Value of the z projection of the spin moment operator $S^z$ for the converged\ncalculation with the XC_method.",
+ "name": "x_exciting_rgkmax",
+ "description": "Radius MT * Gmax",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 32,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_species_rtmin",
+ "description": "Chemical species with radius RT * Gmax",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_density_convergence_criterion",
- "description": "Density convergence criteria for break the SCF cycle",
+ "name": "x_exciting_simulation_reciprocal_cell",
+ "description": "Reciprocal lattice vectors (in Cartesian coordinates) of the simulation cell. The\nfirst index runs over the $x,y,z$ Cartesian coordinates, and the second index runs\nover the 3 lattice vectors.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3,
+ 3
+ ],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_fix_density",
- "description": "Was it a calculation with a fixed density?",
+ "name": "x_exciting_smearing_type",
+ "description": "Smearing scheme for KS occupancies",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_fix_magnetic_moment",
- "description": "Was the magnetic moment fixed? If yes the x_gpaw_fixed_sZ is set",
+ "name": "x_exciting_smearing_width",
+ "description": "Smearing width for KS occupancies",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_maximum_angular_momentum",
- "description": "Maxium angular momentum (L) for projectors",
+ "name": "x_exciting_unit_cell_volume",
+ "description": "unit cell volume",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_mix_beta",
- "description": "Damping parameter in the density mixer",
+ "name": "x_exciting_valence_charge",
+ "description": "Valence charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -292449,22 +290018,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_mix_class",
- "description": "The density mixer class name (Mixer, MixerSum, MixerDiff)",
+ "name": "x_exciting_valence_charge_initial",
+ "description": "Valence charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_mix_old",
- "description": "Number of old densities in the density mixer",
+ "name": "x_exciting_valence_states",
+ "description": "Total number of valence states",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -292473,37 +290043,38 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_mix_weight",
- "description": "Mixing weight in density mixer",
+ "name": "x_exciting_wigner_radius",
+ "description": "Effective Wigner radius",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 41,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_symmetry_time_reversal_switch",
- "description": "Was time reserval symmetry used",
+ "name": "x_exciting_number_of_bravais_lattice_symmetries",
+ "description": "Number of Bravais lattice symmetries",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "int"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 42,
"m_parent_sub_section": "quantities",
- "name": "x_gpaw_xc_functional",
- "description": "The XC functional name used in gpaw as input",
+ "name": "x_exciting_number_of_crystal_symmetries",
+ "description": "Number of crystal symmetries",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "int"
},
"shape": []
}
@@ -292513,64 +290084,106 @@
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_gpaw_section_paw_method",
- "sub_section": "/packages/38/section_definitions/0",
+ "name": "x_exciting_section_atoms_group",
+ "sub_section": "/packages/36/section_definitions/1",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_exciting_section_lattice_vectors",
+ "sub_section": "/packages/36/section_definitions/5",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_exciting_section_reciprocal_lattice_vectors",
+ "sub_section": "/packages/36/section_definitions/6",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_exciting_section_spin",
+ "sub_section": "/packages/36/section_definitions/7",
+ "repeats": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_exciting_section_xc",
+ "sub_section": "/packages/36/section_definitions/8",
"repeats": true
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 39,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.mopac.metainfo.mopac",
- "section_definitions": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
+ "name": "x_exciting_section_MT_charge_atom",
+ "description": "atom-resolved charges in muffin tins",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_mopac_fhof",
- "description": "Final heat of formation",
+ "name": "x_exciting_MT_charge_atom_index",
+ "description": "index of the atom with muffin-tin charge",
+ "type": {
+ "type_kind": "python",
+ "type_data": "int"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_MT_charge_atom_symbol",
+ "description": "chemical symbol of the atom with muffin-tin charge",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_MT_charge_atom_value",
+ "description": "value of the muffin-tin charge on atom",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "coulomb"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 12,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/23"
- ],
- "extends_base_section": true,
+ "name": "x_exciting_section_MT_moment_atom",
+ "description": "atom-resolved moments in muffin tins",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_mopac_keyword_line",
- "description": "Mopac keyword line (it controls the calculation)",
+ "name": "x_exciting_MT_moment_atom_index",
+ "description": "index of the atom with muffin-tin moment",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "int"
},
"shape": []
},
@@ -292578,8 +290191,8 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_mopac_method",
- "description": "Mopac method, i.e. PM7, AM1, etc..",
+ "name": "x_exciting_MT_moment_atom_symbol",
+ "description": "chemical symbol of the atom with muffin-tin moment",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -292590,324 +290203,295 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_mopac_calculation_parameters",
- "description": "",
+ "name": "x_exciting_MT_moment_atom_value",
+ "description": "value of the muffin-tin moment on atom",
"type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._JSON"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ],
+ "unit": "coulomb * meter"
}
]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 40,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.nwchem.metainfo.nwchem",
- "section_definitions": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
+ "m_parent_index": 13,
"m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_start_information",
- "description": "Contains information about the starting conditions for this run",
+ "name": "ScfIteration",
+ "base_sections": [
+ "/packages/2/section_definitions/33"
+ ],
+ "extends_base_section": true,
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_input_filename",
- "description": ".",
+ "name": "x_exciting_charge_convergence",
+ "description": "exciting charge convergence",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_start_datetime",
- "description": "The run start date and time.",
+ "name": "x_exciting_core_electron_kinetic_energy",
+ "description": "Core-electron kinetic energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_compilation_datetime",
- "description": "The compilation date and time.",
+ "name": "x_exciting_core_charge",
+ "description": "Core charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_run_host_name",
- "description": "The host on which this calculation was made on.",
+ "name": "x_exciting_valence_charge",
+ "description": "Valence charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_source",
- "description": "The source directory of the code.",
+ "name": "x_exciting_core_leakage",
+ "description": "Core leakage",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_branch",
- "description": "The main branch of the code.",
+ "name": "x_exciting_correlation_energy",
+ "description": "Correlation energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_revision",
- "description": "The SVN revision of the code.",
+ "name": "x_exciting_coulomb_energy",
+ "description": "Coulomb energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_ga_revision",
- "description": "The ga revision.",
+ "name": "x_exciting_coulomb_potential_energy",
+ "description": "Coulomb potential energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_input_prefix",
- "description": "The input prefix.",
+ "name": "x_exciting_dos_fermi",
+ "description": "DOS at Fermi energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_db_filename",
- "description": "The database filename.",
+ "name": "x_exciting_effective_potential_convergence",
+ "description": "exciting effective potential convergence",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_status",
- "description": "Status of the run.",
+ "name": "x_exciting_force_convergence",
+ "description": "exciting force convergence",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_nproc",
- "description": "Number of processes used.",
+ "name": "x_exciting_effective_potential_energy",
+ "description": "Effective potential energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_time_left",
- "description": "Time left in seconds.",
+ "name": "x_exciting_electron_nuclear_energy",
+ "description": "Electron-nuclear energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_program_name",
- "description": "The name of the program that was run.",
+ "name": "x_exciting_energy_convergence",
+ "description": "exciting energy convergence",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_xc_part",
- "description": "Describes a part of the XC functional that is used in the calculation. Can be a local or non-local part, can be exchange or correlation, can have a weight.",
- "quantities": [
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_xc_functional_name",
- "description": "The name of the XC functional",
+ "name": "x_exciting_exchange_energy",
+ "description": "Exchange energy",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_xc_functional_weight",
- "description": "The weight of the XC functional.",
+ "name": "x_exciting_fermi_energy",
+ "description": "Fermi energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_xc_functional_type",
- "description": "The type of the XC functional, local or non-local",
+ "name": "x_exciting_gap",
+ "description": "Estimated fundamental gap",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_geometry",
- "description": "Contains system information for a calculation to follow. Contains all of the geometries used in different NWChem tasks contained by this calculations."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_geo_opt_module",
- "description": "Section for a geometry optimization task.",
- "sub_sections": [
+ "shape": [],
+ "unit": "joule"
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_geo_opt_step",
- "sub_section": "/packages/40/section_definitions/4",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_geo_opt_step",
- "description": "Section for a geometry optimization step.",
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_hartree_energy",
+ "description": "Hartree energy",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_geo_opt_step_energy",
- "description": "The energy for a geometry optimization step.",
+ "name": "x_exciting_IBS_force_convergence",
+ "description": "exciting IBS force convergence",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_qmd_module",
- "description": "Section for QMD Module."
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "x_nwchem_section_qmd_step",
- "description": "DFT QMD step",
- "quantities": [
+ "shape": [],
+ "unit": "newton"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_time",
- "description": "Elapsed simulation time.",
+ "name": "x_exciting_interstitial_charge",
+ "description": "Interstitial charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "second"
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_kinetic_energy",
- "description": "Kinetic energy.",
+ "name": "x_exciting_madelung_energy",
+ "description": "Madelung energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -292917,10 +290501,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_potential_energy",
- "description": "Potential energy.",
+ "name": "x_exciting_nuclear_nuclear_energy",
+ "description": "Nuclear-nuclear energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -292930,106 +290514,124 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_total_energy",
- "description": "Total energy.",
+ "name": "x_exciting_time",
+ "description": "scf iteration time",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "joule"
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_target_temperature",
- "description": "Target temperature.",
+ "name": "x_exciting_total_MT_charge",
+ "description": "Total charge in muffin-tins",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "kelvin"
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_temperature",
- "description": "Temperature.",
+ "name": "x_exciting_total_charge",
+ "description": "Total charge",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
- "unit": "kelvin"
+ "unit": "coulomb"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_step_dipole",
- "description": "Electric dipole moment.",
+ "name": "x_exciting_XC_potential",
+ "description": "XC potential",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 26,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_interstitial_moment",
+ "description": "Interstitial moment",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [
3
- ]
+ ],
+ "unit": "coulomb * meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 27,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_total_MT_moment",
+ "description": "Total moment in muffin-tins",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3
+ ],
+ "unit": "coulomb * meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 28,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_total_moment",
+ "description": "Total moment",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3
+ ],
+ "unit": "coulomb * meter"
}
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
],
- "extends_base_section": true,
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_start_information",
- "sub_section": "/packages/40/section_definitions/0",
+ "name": "x_exciting_section_MT_charge_atom_scf_iteration",
+ "sub_section": "/packages/36/section_definitions/11",
"repeats": true
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_geometry",
- "sub_section": "/packages/40/section_definitions/2",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_geo_opt_module",
- "sub_section": "/packages/40/section_definitions/3",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_qmd_module",
- "sub_section": "/packages/40/section_definitions/5",
+ "name": "x_exciting_section_MT_moment_atom_scf_iteration",
+ "sub_section": "/packages/36/section_definitions/12",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
+ "m_parent_index": 14,
"m_parent_sub_section": "section_definitions",
"name": "Method",
"base_sections": [
@@ -293041,11 +290643,11 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_xc_functional_shortcut",
- "description": "Shorcut for a XC functional definition.",
+ "name": "x_exciting_dummy",
+ "description": "dummy metadata for debuging purposes",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -293053,42 +290655,59 @@
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_electron_spin_restriction",
- "description": "Electron spin restriction.",
+ "name": "x_exciting_volume_optimization",
+ "description": "If the volume optimization is performed.",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_xc_part",
- "sub_section": "/packages/40/section_definitions/1",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_scf_threshold_energy_change",
+ "description": "Specifies the threshold for the x_exciting_energy_total_scf_iteration change\nbetween two subsequent self-consistent field (SCF) iterations.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_energy_one_electron",
- "description": "The one-electron energy in a DFT calculation.",
+ "name": "x_exciting_scf_threshold_potential_change_list",
+ "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_scf_threshold_potential_change",
+ "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_scf_threshold_charge_change_list",
+ "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -293097,10 +290716,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_energy_coulomb",
- "description": "The Coulomb energy energy in a DFT calculation.",
+ "name": "x_exciting_scf_threshold_charge_change",
+ "description": "Specifies the threshold for the x_exciting_effective_potential_convergence between\ntwo subsequent self-consistent field (SCF) iterations.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "coulomb"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_scf_threshold_force_change_list",
+ "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF\nrun.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -293109,80 +290741,208 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_energy_nuclear_repulsion",
- "description": "The nuclear repulsion energy in a DFT calculation.",
+ "name": "x_exciting_scf_threshold_force_change",
+ "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF\nrun",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
+ "shape": [],
+ "unit": "newton"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_electronic_structure_method",
+ "description": "String identifying the used electronic structure method. Allowed values are BSE\nand TDDFT. Temporary metadata to be canceled when BSE and TDDFT will be added to\npublic metadata electronic_structure_method",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
"shape": []
- }
- ],
- "sub_sections": [
+ },
{
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_nwchem_section_qmd_step",
- "sub_section": "/packages/40/section_definitions/6",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 10,
- "m_parent_sub_section": "section_definitions",
- "name": "MolecularDynamics",
- "base_sections": [
- "/packages/22/section_definitions/20"
- ],
- "extends_base_section": true,
- "quantities": [
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_broadening",
+ "description": "Lorentzian broadening applied to the spectra.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "joule"
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_number_of_nuclear_steps",
- "description": "Number of nuclear steps.",
+ "name": "x_exciting_xs_bse_angular_momentum_cutoff",
+ "description": "Angular momentum cutoff of the spherical harmonics expansion of the dielectric\nmatrix.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_antiresonant",
+ "description": "If the anti-resonant part of the Hamiltonian is used for the BSE spectrum",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_number_of_bands",
+ "description": "Range of bands included for the BSE calculation. The first pair of numbers\ncorresponds to the band index for local orbitals and valence states (counted from\nthe lowest eigenenergy), the second pair corresponds to the band index of the\nconduction states (counted from the Fermi level).",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
+ "shape": [
+ 4
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_rgkmax",
+ "description": "Smallest muffin-tin radius times gkmax.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_sciavbd",
+ "description": "if the body of the screened Coulomb interaction is averaged (q=0).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_sciavqbd",
+ "description": "if the body of the screened Coulomb interaction is averaged (q!=0).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_sciavqhd",
+ "description": "if the head of the screened Coulomb interaction is averaged (q=0).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_sciavqwg",
+ "description": "if the wings of the screened Coulomb interaction is averaged (q=0).",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_sciavtype",
+ "description": "how the screened Coulomb interaction matrix is averaged",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_type",
+ "description": "which parts of the BSE Hamiltonian is considered. Possible values are IP, RPA,\nsinglet, triplet.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_bse_xas",
+ "description": "X-ray absorption spectrum",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_nuclear_time_step",
- "description": "Nuclear time step.",
+ "name": "x_exciting_xs_bse_xas_number_of_bands",
+ "description": "Range of bands included for the BSE calculation. The pair corresponds to the band\nindex of the conduction states (counted from the Fermi level).",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 2
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_target_temperature",
- "description": "Target temperature.",
+ "name": "x_exciting_xs_bse_xasatom",
+ "description": "Atom number for which the XAS is calculated.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_thermostat",
- "description": "Thermostat for QMD.",
+ "name": "x_exciting_xs_bse_xasedge",
+ "description": "Defines the initial states of the XAS calculation.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293191,22 +290951,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_tau",
- "description": "Tau for QMD thermostat.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_random_seed",
- "description": "Random seed.",
+ "name": "x_exciting_xs_bse_xasspecies",
+ "description": "Species number for which the XAS is calculated..",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -293215,64 +290963,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_nuclear_integrator",
- "description": "Integrator for nuclei.",
+ "name": "x_exciting_xs_gqmax",
+ "description": "G vector cutoff for the plane-waves matrix elements.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_qmd_initial_temperature",
- "description": "Initial temperature",
+ "name": "x_exciting_xs_lmaxapw",
+ "description": "Angular momentum cut-off for the APW functions.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 11,
- "m_parent_sub_section": "section_definitions",
- "name": "System",
- "base_sections": [
- "/packages/1/section_definitions/6"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_reciprocal_simulation_cell",
- "description": "The simulation cell in reciprocal space.",
+ "name": "x_exciting_xs_ngridk",
+ "description": "k-point mesh for the excited states calculation.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": [
- 3,
3
]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_lattice_basis_vector_lengths",
- "description": "The lengths of the basis vectors.",
+ "name": "x_exciting_xs_ngridq",
+ "description": "q-point mesh for the excited states calculation.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": [
3
@@ -293280,128 +291016,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_lattice_basis_vector_angles",
- "description": "The angles between the basis vectors.",
+ "name": "x_exciting_xs_number_of_empty_states",
+ "description": "Number of empty states used in the calculation of the response function.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": [
- 3
- ]
+ "shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_nwchem_lattice_omega",
- "description": "The lattice omega value.",
+ "name": "x_exciting_xs_rgkmax",
+ "description": "Smallest muffin-tin radius times gkmax.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 41,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.octopus.metainfo.octopus",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "Calculation",
- "base_sections": [
- "/packages/2/section_definitions/34"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_info_energy_ion_ion",
- "description": "ion-ion interaction energy",
+ "name": "x_exciting_xs_scissor",
+ "description": "Scissor operator",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": [],
"unit": "joule"
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_info_scf_converged_iterations",
- "description": "number of scf iterations to converge calculation",
+ "name": "x_exciting_xs_screening_ngridk",
+ "description": "k-point mesh for the calculation of the screening.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_log_svn_revision",
- "description": "octopus svn revision",
+ "name": "x_exciting_xs_screening_number_of_empty_states",
+ "description": "Number of empty states used in the calculation of the screening.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
},
"shape": []
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 42,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.octopus.metainfo.octopus_autogenerated",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "Run",
- "base_sections": [
- "/packages/3/section_definitions/3"
- ],
- "extends_base_section": true,
- "quantities": [
+ },
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ABCapHeight",
- "description": "Octopus input parameter \"ABCapHeight\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_screening_rgkmax",
+ "description": "Smallest muffin-tin radius times gkmax.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -293410,13 +291091,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ABShape",
- "description": "Octopus input parameter \"ABShape\" of type \"block\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_screening_type",
+ "description": "Type of screening used in the calculations. POssible values are full, diag,\nnoinvdiag, longrange.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293425,13 +291103,24 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_AbsorbingBoundaries",
- "description": "Octopus input parameter \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_screening_vkloff",
+ "description": "k-point set offset for the screening",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 38,
+ "m_parent_sub_section": "quantities",
+ "name": "x_exciting_xs_starting_point",
+ "description": "Exchange-correlation functional of the ground-state calculation. See xc_functional\nlist at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-\nfunctional",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293440,43 +291129,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ABWidth",
- "description": "Octopus input parameter \"ABWidth\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_analytic_continuation",
+ "description": "Analytic continuation for the calculation of the Kohn-Sham response function",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_AlphaFMM",
- "description": "Octopus input parameter \"AlphaFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_analytic_continuation_number_of_intervals",
+ "description": "Number of energy intervals (on imaginary axis) for analytic continuation.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 41,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_AnimationMultiFiles",
- "description": "Octopus input parameter \"AnimationMultiFiles\" of type \"logical\" in section\n\"Utilities::oct-xyz-anim\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_anomalous_hall_conductivity",
+ "description": "If the anomalous Hall conductivity term is included in the calculation of the\ndielectric tensor [see PRB 86, 125139 (2012)].",
"type": {
"type_kind": "python",
"type_data": "bool"
@@ -293485,73 +291165,61 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 42,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_AnimationSampling",
- "description": "Octopus input parameter \"AnimationSampling\" of type \"integer\" in section\n\"Utilities::oct-xyz-anim\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_anti_resonant_dielectric",
+ "description": "If the anti-resonant part is considered for the calculation of the dielectric\nfunction",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 43,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ArpackInitialTolerance",
- "description": "Octopus input parameter \"ArpackInitialTolerance\" of type \"float\" in section\n\"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_anti_resonant_xc_kernel",
+ "description": "If the anti-resonant part is considered for the calculation of the MBPT-derived\nxc-kernel",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
+ "m_parent_index": 44,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_AtomsMagnetDirection",
- "description": "Octopus input parameter \"AtomsMagnetDirection\" of type \"block\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_diagonal_xc_kernel",
+ "description": "If true, only the diagonal part of xc-kernel is used.",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 45,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_AxisType",
- "description": "Octopus input parameter \"AxisType\" of type \"integer\" in section \"Utilities::oct-\ncenter-geom\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_drude",
+ "description": "Parameters defining the semiclassical Drude approximation to intraband term. The\nfirst value determines the plasma frequency \u03c9p and the second the inverse\nrelaxation time \u03c9\u03c4: \u03c7D0=1/\u03c9 \u03c9p^2/(\u03c9+i\u03c9\u03c4)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 2
+ ],
+ "unit": "1 / second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 46,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_CalcDipoleMtxels",
- "description": "Octopus input parameter \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_finite_q_intraband_contribution",
+ "description": "Parameter determining whether the the intraband contribution is included in the\ncalculation for the finite q.",
"type": {
"type_kind": "python",
"type_data": "bool"
@@ -293560,58 +291228,47 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 47,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_CalcExchange",
- "description": "Octopus input parameter \"BerkeleyGW_CalcExchange\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_lmax_alda",
+ "description": "Angular momentum cutoff for the Rayleigh expansion of the exponential factor for\nALDA-kernel",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 48,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_NumberBands",
- "description": "Octopus input parameter \"BerkeleyGW_NumberBands\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_macroscopic_dielectric_function_q_treatment",
+ "description": "Treatment of macroscopic dielectric function for the Q-point outside the Brillouin\nzone. A value of 0 uses the full Q and the (0,0) component of the microscopic\ndielectric matrix is used. A value of 1 means a decomposition Q=q+Gq and the\n(Qq,Qq) component of the microscopic dielectric matrix is used.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 49,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_VmtxelNumCondBands",
- "description": "Octopus input parameter \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_split_parameter",
+ "description": "Split parameter for degeneracy in energy differences of MBPT derived xc kernels.\nSee A. Marini, Phys. Rev. Lett., 91, (2003) 256402.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 50,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_VmtxelNumValBands",
- "description": "Octopus input parameter \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tddft_xc_kernel",
+ "description": "Defines which xc kernel is to be used. Possible choices are: RPA - Random-phase\napproximation kernel (fxc=0); LRCstatic - Long-range correction kernel (fxc =\n-alpha/q^2) with alpha given by alphalrcdyn see S. Botti et al., Phys. Rev. B 69,\n155112 (2004); LRCdyn - Dynamical long-range correction kernel, with alpha anf\nbeta give by alphalrcdyn and betalrcdyn, respectively, see S. Botti et al., Phys.\nRev. B 72, 125203 (2005); ALDA - Adiabatic LDA kernel, with Vxc given by the spin-\nunpolarised exchange-correlation potential corresponding to the Perdew-Wang\nparameterisation of Ceperley-Alder's Monte-Carlo data, see Phys. Rev. B 45, 13244\n(1992) and Phys. Rev. Lett. 45, 566 (1980); MB1 - BSE derived xc kernel. See L.\nReining et al., Phys. Rev. Lett. 88, 066404 (2002) and A. Marini et al., Phys.\nRev. Lett. 91, 256402 (2003); BO - Bootstrap kernel, see S. Sharma et al., Phys.\nRev. Lett. 107, 186401 (2011); BO_SCALAR - Scalar version of the bootstrap kernel;\nsee S. Sharma et al., Phys. Rev. Lett. 107, 186401 (2011); RBO - RPA bootstrap\nkernel; see S. Rigamonti et al., Phys. Rev. Lett. 114, 146402 (2015).",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293620,73 +291277,99 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 51,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_VmtxelPolarization",
- "description": "Octopus input parameter \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_tetra",
+ "description": "Integration method (tetrahedron) used for the k-space integration in the Kohn-Sham\nresponse function.",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 52,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_Vxc_diag_nmax",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_vkloff",
+ "description": "k-point set offset",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 53,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_Vxc_diag_nmin",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_xs_xstype",
+ "description": "Type of excited states calculation, BSE or TDDFT",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_Vxc_offdiag_nmax",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_exciting_dummy2",
+ "description": "dummy metadata for debuging purposes",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_exciting_section_geometry_optimization",
+ "sub_section": "/packages/36/section_definitions/0",
+ "repeats": true
+ }
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 37,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.fhiaims.metainfo.fhi_aims",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_controlIn_basis_func",
+ "description": "definition of a single basis function in the basis set",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_Vxc_offdiag_nmin",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_basis_func_l",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293695,58 +291378,55 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BerkeleyGW_WFN_filename",
- "description": "Octopus input parameter \"BerkeleyGW_WFN_filename\" of type \"string\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_basis_func_n",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BornChargeSumRuleCorrection",
- "description": "Octopus input parameter \"BornChargeSumRuleCorrection\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_basis_func_radius",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BoxShapeImage",
- "description": "Octopus input parameter \"BoxShapeImage\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_basis_func_type",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_controlIn_basis_set",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BoxShapeUsDef",
- "description": "Octopus input parameter \"BoxShapeUsDef\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_angular_grids_method",
+ "description": "angular grids method (specifed or auto)",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293755,193 +291435,197 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_BoxShape",
- "description": "Octopus input parameter \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation\nBox\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_basis_dep_cutoff",
+ "description": "cutoff for the dependent basis",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CalcEigenvalues",
- "description": "Octopus input parameter \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_cut_pot",
+ "description": "cut\\_pot parameters",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 3
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlIn_cut_pot1",
+ "description": "first parameter of cut\\_pot",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CalcInfrared",
- "description": "Octopus input parameter \"CalcInfrared\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_cut_pot2",
+ "description": "second parameter of cut\\_pot",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CalcNormalModeWfs",
- "description": "Octopus input parameter \"CalcNormalModeWfs\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_cut_pot3",
+ "description": "third parameter of cut\\_pot",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CalculateSelfInducedMagneticField",
- "description": "Octopus input parameter \"CalculateSelfInducedMagneticField\" of type \"logical\" in\nsection \"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_division1",
+ "description": "first parameter of division (position)",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CalculationMode",
- "description": "Octopus input parameter \"CalculationMode\" of type \"integer\" in section\n\"Calculation Modes\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_division2",
+ "description": "second parameter of division (n points)",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaCalcForcesKernel",
- "description": "Octopus input parameter \"CasidaCalcForcesKernel\" of type \"logical\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_division",
+ "description": "division parameters",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ "x_fhi_aims_controlIn_number_of_basis_func",
+ 2
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlIn_number_of_basis_func",
+ "description": "number of basis functions",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaCalcForcesSCF",
- "description": "Octopus input parameter \"CasidaCalcForcesSCF\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_l_hartree",
+ "description": "angular leven for the hartreee part",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaCalcForces",
- "description": "Octopus input parameter \"CasidaCalcForces\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_mass",
+ "description": "mass of the nucleus in atomic mass units",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaCalcTriplet",
- "description": "Octopus input parameter \"CasidaCalcTriplet\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_nucleus",
+ "description": "charge of the nucleus",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaHermitianConjugate",
- "description": "Octopus input parameter \"CasidaHermitianConjugate\" of type \"logical\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_outer_grid",
+ "description": "outer grid",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaKohnShamStates",
- "description": "Octopus input parameter \"CasidaKohnShamStates\" of type \"string\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_radial_base",
+ "description": "radial\\_base parameters",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [
+ 2
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlIn_radial_base1",
+ "description": "first parameter of radial\\_base",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaKSEnergyWindow",
- "description": "Octopus input parameter \"CasidaKSEnergyWindow\" of type \"float\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_radial_base2",
+ "description": "second parameter of radial\\_base",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -293950,28 +291634,53 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaMomentumTransfer",
- "description": "Octopus input parameter \"CasidaMomentumTransfer\" of type \"block\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_radial_multiplier",
+ "description": "radial multiplier",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlIn_species_name",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_controlIn_basis_func",
+ "sub_section": "/packages/37/section_definitions/0",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_controlInOut_atom_species",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaQuadratureOrder",
- "description": "Octopus input parameter \"CasidaQuadratureOrder\" of type \"integer\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_pure_gaussian",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -293980,13 +291689,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaSpectrumBroadening",
- "description": "Octopus input parameter \"CasidaSpectrumBroadening\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_species_charge",
+ "description": "-",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "coulomb"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlInOut_species_cut_pot_scale",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -293995,28 +291714,88 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaSpectrumEnergyStep",
- "description": "Octopus input parameter \"CasidaSpectrumEnergyStep\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_species_cut_pot_width",
+ "description": "-",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlInOut_species_cut_pot",
+ "description": "-",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlInOut_species_mass",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
+ "shape": [],
+ "unit": "kilogram"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlInOut_species_name",
+ "description": "-",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_controlInOut_basis_func",
+ "sub_section": "/packages/37/section_definitions/3",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_vdW_TS",
+ "sub_section": "/packages/37/section_definitions/17",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_controlInOut_basis_func",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaSpectrumMaxEnergy",
- "description": "Octopus input parameter \"CasidaSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_eff_charge",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294025,58 +291804,59 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaSpectrumMinEnergy",
- "description": "Octopus input parameter \"CasidaSpectrumMinEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_gauss_alpha",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
+ "shape": [],
+ "unit": "1 / meter ** 2"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlInOut_basis_func_gauss_l",
+ "description": "-",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaSpectrumRotationMatrix",
- "description": "Octopus input parameter \"CasidaSpectrumRotationMatrix\" of type \"block\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_gauss_N",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 44,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaTheoryLevel",
- "description": "Octopus input parameter \"CasidaTheoryLevel\" of type \"flag\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_gauss_weight",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 45,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaTransitionDensities",
- "description": "Octopus input parameter \"CasidaTransitionDensities\" of type \"string\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_l",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -294085,28 +291865,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 46,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ClassicalPotential",
- "description": "Octopus input parameter \"ClassicalPotential\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_n",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 47,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingAlphaLeft",
- "description": "Octopus input parameter \"ComplexScalingAlphaLeft\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_occ",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294115,28 +291889,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 48,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingAlpha",
- "description": "Octopus input parameter \"ComplexScalingAlpha\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_primitive_gauss_alpha",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter ** 2"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 49,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingLocalizationRadius",
- "description": "Octopus input parameter \"ComplexScalingLocalizationRadius\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_basis_func_radius",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294145,73 +291914,134 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 50,
+ "m_parent_index": 10,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_controlInOut_basis_func_type",
+ "description": "-",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_group_perturbativeGW",
+ "description": "section for full list of eigenvalues for different spin and kpoints from a perturbative GW calculation",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_spin_perturbativeGW",
+ "sub_section": "/packages/37/section_definitions/10",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_group_ZORA",
+ "description": "section for full list of eigenvalues for different spin and kpoints of scaled ZORA",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_spin_ZORA",
+ "sub_section": "/packages/37/section_definitions/11",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_group",
+ "description": "section for full list of eigenvalues for different spin and kpoints",
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_spin",
+ "sub_section": "/packages/37/section_definitions/12",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_list_perturbativeGW",
+ "description": "section for one list of eigenvalues from a perturbative GW calculation",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingLocalizationThreshold",
- "description": "Octopus input parameter \"ComplexScalingLocalizationThreshold\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_correlation_perturbativeGW",
+ "description": "Correlation energy at a given eigenstate from perturbative GW",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 51,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingLocalizedStates",
- "description": "Octopus input parameter \"ComplexScalingLocalizedStates\" of type \"integer\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_ExactExchange_perturbativeGW",
+ "description": "Exact exchange energy at given eigenstate from perturbative GW",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 52,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingPenalizationFactor",
- "description": "Octopus input parameter \"ComplexScalingPenalizationFactor\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_ks_ExchangeCorrelation",
+ "description": "KS exchange correlation energy at a given eigenstate needed to calculate the\nquasi-particle energy in perturbative GW",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 53,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingRotateSpectrum",
- "description": "Octopus input parameter \"ComplexScalingRotateSpectrum\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_ks_GroundState",
+ "description": "KS ground state energy at a given eigenstate needed in perturbative GW",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 54,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScalingTheta",
- "description": "Octopus input parameter \"ComplexScalingTheta\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_occupation_perturbativeGW",
+ "description": "Occupation of single eigenfunction of perturbative GW",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294220,103 +292050,119 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 55,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ComplexScaling",
- "description": "Octopus input parameter \"ComplexScaling\" of type \"flag\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_quasiParticle_energy",
+ "description": "Quasiparticle energy at a given eigenstate from perturbative GW",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [],
+ "unit": "joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_list_ZORA",
+ "description": "section for one list of eigenvalues at specific kpoint and spin of scaled ZORA",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 56,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConductivityFromForces",
- "description": "Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section\n\"Utilities::oct-conductivity_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_eigenvalue_ZORA",
+ "description": "Single eigenvalue of scaled ZORA",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 57,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConductivitySpectrumTimeStepFactor",
- "description": "Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-conductivity_spectrum\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_occupation_ZORA",
+ "description": "Occupation of single eigenfunction of scaled ZORA",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_list",
+ "description": "section for one list of eigenvalues at specific kpoint and spin",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 58,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvAbsDens",
- "description": "Octopus input parameter \"ConvAbsDens\" of type \"float\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_eigenvalue",
+ "description": "Single eigenvalue",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 59,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvAbsEv",
- "description": "Octopus input parameter \"ConvAbsEv\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_occupation",
+ "description": "Occupation of single eigenfunction",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 10,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_spin_perturbativeGW",
+ "description": "section for one spin orientation from a perturbative GW calculation"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_spin_ZORA",
+ "description": "section for one spin orientation of scaled ZORA",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 60,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvEigenError",
- "description": "Octopus input parameter \"ConvEigenError\" of type \"logical\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_kpoint1_ZORA",
+ "description": "Component 1 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 61,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvEnergy",
- "description": "Octopus input parameter \"ConvEnergy\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_kpoint2_ZORA",
+ "description": "Component 2 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294325,28 +292171,41 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 62,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertEnd",
- "description": "Octopus input parameter \"ConvertEnd\" of type \"integer\" in section \"Utilities::oct-\nconvert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_kpoint3_ZORA",
+ "description": "Component 3 of kpoints on which the eigenvalues were evaluated of scaled ZORA",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_list_ZORA",
+ "sub_section": "/packages/37/section_definitions/8",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_spin",
+ "description": "section for one spin orientation",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 63,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertEnergyMax",
- "description": "Octopus input parameter \"ConvertEnergyMax\" of type \"float\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_kpoint1",
+ "description": "Component 1 of kpoints on which the eigenvalues were evaluated",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294355,13 +292214,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 64,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertEnergyMin",
- "description": "Octopus input parameter \"ConvertEnergyMin\" of type \"float\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_kpoint2",
+ "description": "Component 2 of kpoints on which the eigenvalues were evaluated",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294370,73 +292226,73 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 65,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertEnergyStep",
- "description": "Octopus input parameter \"ConvertEnergyStep\" of type \"float\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_eigenvalue_kpoint3",
+ "description": "Component 3 of kpoints on which the eigenvalues were evaluated",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 66,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertFilename",
- "description": "Octopus input parameter \"ConvertFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_list_perturbativeGW",
+ "sub_section": "/packages/37/section_definitions/7",
+ "repeats": true
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 67,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertFolder",
- "description": "Octopus input parameter \"ConvertFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_list",
+ "sub_section": "/packages/37/section_definitions/9",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 13,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_eigenvalues_ZORA",
+ "description": "section for gathering eigenvalues of scaled ZORA",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 68,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertFTMethod",
- "description": "Octopus input parameter \"ConvertFTMethod\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_group_ZORA",
+ "sub_section": "/packages/37/section_definitions/5",
+ "repeats": false
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 14,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_MD_detect",
+ "description": "Section to detect MD immediately during parsing of controlInOut"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 15,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_parallel_task_assignement",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 69,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertHow",
- "description": "Octopus input parameter \"ConvertHow\" of type \"integer\" in section \"Utilities::oct-\nconvert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_parallel_task_host",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -294445,58 +292301,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 70,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertIterateFolder",
- "description": "Octopus input parameter \"ConvertIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 71,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertOutputFilename",
- "description": "Octopus input parameter \"ConvertOutputFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_parallel_task_nr",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 16,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_parallel_tasks",
+ "description": "-",
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 72,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertOutputFolder",
- "description": "Octopus input parameter \"ConvertOutputFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_parallel_task_assignement",
+ "sub_section": "/packages/37/section_definitions/15",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 17,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fhi_aims_section_vdW_TS",
+ "description": "-",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 73,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertReadSize",
- "description": "Octopus input parameter \"ConvertReadSize\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_type_vdW",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -294505,283 +292351,243 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 74,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertScalarOperation",
- "description": "Octopus input parameter \"ConvertScalarOperation\" of type \"block\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_free_atom_volume",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 75,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertStart",
- "description": "Octopus input parameter \"ConvertStart\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_hirschfeld_charge",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 76,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertStep",
- "description": "Octopus input parameter \"ConvertStep\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_hirschfeld_volume",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 77,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertSubtractFilename",
- "description": "Octopus input parameter \"ConvertSubtractFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_vdW_energy_corr_TS",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [],
+ "unit": "joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 18,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Calculation",
+ "base_sections": [
+ "/packages/2/section_definitions/34"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 78,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertSubtractFolder",
- "description": "Octopus input parameter \"ConvertSubtractFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_forces_free_x",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 79,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvertSubtract",
- "description": "Octopus input parameter \"ConvertSubtract\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_forces_free_y",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 80,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvForce",
- "description": "Octopus input parameter \"ConvForce\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_forces_free_z",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 81,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvRelDens",
- "description": "Octopus input parameter \"ConvRelDens\" of type \"float\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_energy_C_LDA",
+ "description": "Component of the correlation (C) energy at the LDA level calculated with the self\nconsistent density of the target functional.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 82,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ConvRelEv",
- "description": "Octopus input parameter \"ConvRelEv\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_energy_X_LDA",
+ "description": "Component of the exchange (X) energy at the LDA level calculated with the self\nconsistent density of the target functional.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 83,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Coordinates",
- "description": "Octopus input parameter \"Coordinates\" of type \"block\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_cube_filename",
+ "description": "filename of cube file",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 84,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurrentDensity",
- "description": "Octopus input parameter \"CurrentDensity\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_group_perturbativeGW",
+ "sub_section": "/packages/37/section_definitions/4",
+ "repeats": false
},
{
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 85,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurrentThroughPlane",
- "description": "Octopus input parameter \"CurrentThroughPlane\" of type \"block\" in section \"Output\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_ZORA",
+ "sub_section": "/packages/37/section_definitions/13",
+ "repeats": false
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 19,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ScfIeration",
+ "base_sections": [
+ "/packages/2/section_definitions/33"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 86,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvGygiAlpha",
- "description": "Octopus input parameter \"CurvGygiAlpha\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_forces_raw_x",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 87,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvGygiA",
- "description": "Octopus input parameter \"CurvGygiA\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_forces_raw_y",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 88,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvGygiBeta",
- "description": "Octopus input parameter \"CurvGygiBeta\" of type \"float\" in section\n\"Mesh::Curvilinear::Gygi\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_atom_forces_raw_z",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 89,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvMethod",
- "description": "Octopus input parameter \"CurvMethod\" of type \"integer\" in section\n\"Mesh::Curvilinear\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "shape": [],
+ "unit": "newton"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 90,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvModineJBar",
- "description": "Octopus input parameter \"CurvModineJBar\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_energy_electrostatic_free_atom_scf_iteration",
+ "description": "Electrostatic energy contributions from superposition of free atom densities\nduring the scf iterations",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 91,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvModineJlocal",
- "description": "Octopus input parameter \"CurvModineJlocal\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_energy_scgw_correlation_energy",
+ "description": "scGW correlation energy at each iteration",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 92,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvModineJrange",
- "description": "Octopus input parameter \"CurvModineJrange\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_poles_fit_accuracy",
+ "description": "Fit acccuracy for the Fast-Fourier Transforms necessary in the scGW formalism",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294790,28 +292596,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 93,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CurvModineXBar",
- "description": "Octopus input parameter \"CurvModineXBar\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_scf_date_start",
+ "description": "-",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 94,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Debug",
- "description": "Octopus input parameter \"Debug\" of type \"flag\" in section \"Execution::Debug\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_scf_time_start",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -294820,73 +292620,62 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 95,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DegeneracyThreshold",
- "description": "Octopus input parameter \"DegeneracyThreshold\" of type \"float\" in section \"States\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_scgw_galitskii_migdal_total_energy",
+ "description": "scGW total energy at each iteration calculated using the Galitskii-Migdal formula",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 96,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DeltaEFMM",
- "description": "Octopus input parameter \"DeltaEFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_scgw_hartree_energy_sum_eigenvalues_scf_iteration",
+ "description": "scGW sum of eigenvalues calculated from the trace over the Hamiltonian times the\nGreens function matrices",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 97,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DensitytoCalc",
- "description": "Octopus input parameter \"DensitytoCalc\" of type \"block\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_scgw_kinetic_energy",
+ "description": "scGW kinetic energy at each iteration",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 98,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DerivativesOrder",
- "description": "Octopus input parameter \"DerivativesOrder\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_scgw_rpa_correlation_energy",
+ "description": "The RPA correlation energy calculated from the Green's functions of the scGW at\neach iteration",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 99,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DerivativesStencil",
- "description": "Octopus input parameter \"DerivativesStencil\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_single_configuration_calculation_converged",
+ "description": "Determines whether a single configuration calculation is converged.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -294895,58 +292684,68 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 100,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DescribeParticlesModelmb",
- "description": "Octopus input parameter \"DescribeParticlesModelmb\" of type \"block\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_single_particle_energy",
+ "description": "scGW single particle energy at each iteration",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 101,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Dimensions",
- "description": "Octopus input parameter \"Dimensions\" of type \"integer\" in section \"System\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_energy_reference_fermi",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "float"
},
- "shape": []
- },
+ "unit": "electron_volt"
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_eigenvalues_group",
+ "sub_section": "/packages/37/section_definitions/6",
+ "repeats": false
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "section_definitions",
+ "name": "BandStructure",
+ "base_sections": [
+ "/packages/2/section_definitions/14"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 102,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DisableOpenCL",
- "description": "Octopus input parameter \"DisableOpenCL\" of type \"logical\" in section\n\"Execution::OpenCL\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_band_k1",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 103,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Displacement",
- "description": "Octopus input parameter \"Displacement\" of type \"float\" in section \"Linear\nResponse::Vibrational Modes\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_band_k2",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294955,13 +292754,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 104,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSEnergyMax",
- "description": "Octopus input parameter \"DOSEnergyMax\" of type \"float\" in section \"Output\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_band_k3",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -294970,42 +292766,48 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 105,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSEnergyMin",
- "description": "Octopus input parameter \"DOSEnergyMin\" of type \"float\" in section \"Output\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_band_occupations_eigenvalue_string",
+ "description": "-",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 106,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSEnergyPoints",
- "description": "Octopus input parameter \"DOSEnergyPoints\" of type \"integer\" in section \"Output\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_band_segment",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 21,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 107,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSGamma",
- "description": "Octopus input parameter \"DOSGamma\" of type \"float\" in section \"Output\"",
+ "name": "x_fhi_aims_controlIn_charge",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -295015,28 +292817,23 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 108,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DoubleFFTParameter",
- "description": "Octopus input parameter \"DoubleFFTParameter\" of type \"float\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_hse_omega",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 109,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DoubleGridOrder",
- "description": "Octopus input parameter \"DoubleGridOrder\" of type \"integer\" in section \"Mesh\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_hse_unit",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295045,102 +292842,104 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 110,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DoubleGrid",
- "description": "Octopus input parameter \"DoubleGrid\" of type \"logical\" in section \"Mesh\"",
+ "name": "x_fhi_aims_controlIn_hybrid_xc_coeff",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 111,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverArnoldiVectors",
- "description": "Octopus input parameter \"EigensolverArnoldiVectors\" of type \"integer\" in section\n\"SCF::Eigensolver::ARPACK\"",
+ "name": "x_fhi_aims_controlIn_k1",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 112,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverArpackInitialResid",
- "description": "Octopus input parameter \"EigensolverArpackInitialResid\" of type \"integer\" in\nsection \"SCF::Eigensolver::ARPACK\"",
+ "name": "x_fhi_aims_controlIn_k2",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 113,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverArpackSort",
- "description": "Octopus input parameter \"EigensolverArpackSort\" of type \"string\" in section\n\"SCF::Eigensolver::ARPACK\"",
+ "name": "x_fhi_aims_controlIn_k3",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 114,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverImaginaryTime",
- "description": "Octopus input parameter \"EigensolverImaginaryTime\" of type \"float\" in section\n\"SCF::Eigensolver\"",
+ "name": "x_fhi_aims_controlIn_k_grid",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 115,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverMaxIter",
- "description": "Octopus input parameter \"EigensolverMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
+ "name": "x_fhi_aims_controlIn_occupation_order",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 116,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverMinimizationIter",
- "description": "Octopus input parameter \"EigensolverMinimizationIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
+ "name": "x_fhi_aims_controlIn_occupation_type",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -295150,43 +292949,37 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 117,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverParpack",
- "description": "Octopus input parameter \"EigensolverParpack\" of type \"logical\" in section\n\"SCF::Eigensolver::ARPACK\"",
+ "name": "x_fhi_aims_controlIn_occupation_width",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 118,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverSaveMemory",
- "description": "Octopus input parameter \"EigensolverSaveMemory\" of type \"logical\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_override_relativity",
+ "description": "-",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 119,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverTolerance",
- "description": "Octopus input parameter \"EigensolverTolerance\" of type \"float\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_relativistic_threshold",
+ "description": "-",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -295195,13 +292988,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 120,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Eigensolver",
- "description": "Octopus input parameter \"Eigensolver\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_relativistic",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295210,87 +293000,72 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 121,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ELFWithCurrentTerm",
- "description": "Octopus input parameter \"ELFWithCurrentTerm\" of type \"logical\" in section \"Output\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 122,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcBornCharges",
- "description": "Octopus input parameter \"EMCalcBornCharges\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_sc_accuracy_eev",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 123,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcDiagonalField",
- "description": "Octopus input parameter \"EMCalcDiagonalField\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
+ "name": "x_fhi_aims_controlIn_sc_accuracy_etot",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 124,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcMagnetooptics",
- "description": "Octopus input parameter \"EMCalcMagnetooptics\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_sc_accuracy_forces",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 125,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcRotatoryResponse",
- "description": "Octopus input parameter \"EMCalcRotatoryResponse\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_sc_accuracy_rho",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 126,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMEta",
- "description": "Octopus input parameter \"EMEta\" of type \"float\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_sc_accuracy_stress",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
"type_kind": "numpy",
@@ -295300,42 +293075,42 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 127,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMForceNoKdotP",
- "description": "Octopus input parameter \"EMForceNoKdotP\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_sc_iter_limit",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 128,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMFreqsSort",
- "description": "Octopus input parameter \"EMFreqsSort\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_spin",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 129,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMFreqs",
- "description": "Octopus input parameter \"EMFreqs\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlIn_verbatim_writeout",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/0"
],
"type": {
"type_kind": "python",
@@ -295345,13 +293120,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 130,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMHyperpol",
- "description": "Octopus input parameter \"EMHyperpol\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_xc",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295360,72 +293132,72 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 131,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMMagnetoopticsNoHVar",
- "description": "Octopus input parameter \"EMMagnetoopticsNoHVar\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
+ "name": "x_fhi_aims_controlInOut_band_segment_end1",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 132,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMOccupiedResponse",
- "description": "Octopus input parameter \"EMOccupiedResponse\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlInOut_band_segment_end2",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 133,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMPerturbationType",
- "description": "Octopus input parameter \"EMPerturbationType\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
+ "name": "x_fhi_aims_controlInOut_band_segment_end3",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 134,
+ "m_parent_index": 26,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMStartDensityIsZeroField",
- "description": "Octopus input parameter \"EMStartDensityIsZeroField\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
+ "name": "x_fhi_aims_controlInOut_band_segment_start1",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 135,
+ "m_parent_index": 27,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMStaticElectricField",
- "description": "Octopus input parameter \"EMStaticElectricField\" of type \"float\" in section \"Linear\nResponse::Static Polarization\"",
+ "name": "x_fhi_aims_controlInOut_band_segment_start2",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -295435,57 +293207,52 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 136,
+ "m_parent_index": 28,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMVerbose",
- "description": "Octopus input parameter \"EMVerbose\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
+ "name": "x_fhi_aims_controlInOut_band_segment_start3",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 137,
+ "m_parent_index": 29,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMWavefunctionsFromScratch",
- "description": "Octopus input parameter \"EMWavefunctionsFromScratch\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_hse_omega",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "1 / meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 138,
+ "m_parent_index": 30,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMWriteRestartDensities",
- "description": "Octopus input parameter \"EMWriteRestartDensities\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_hse_unit",
+ "description": "-",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 139,
+ "m_parent_index": 31,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EwaldAlpha",
- "description": "Octopus input parameter \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
+ "name": "x_fhi_aims_controlInOut_hybrid_xc_coeff",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
"type_kind": "numpy",
@@ -295495,88 +293262,87 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 140,
+ "m_parent_index": 32,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ExcessCharge",
- "description": "Octopus input parameter \"ExcessCharge\" of type \"float\" in section \"States\"",
+ "name": "x_fhi_aims_controlInOut_k1",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 141,
+ "m_parent_index": 33,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ExperimentalFeatures",
- "description": "Octopus input parameter \"ExperimentalFeatures\" of type \"logical\" in section\n\"Execution::Debug\"",
+ "name": "x_fhi_aims_controlInOut_k2",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 142,
+ "m_parent_index": 34,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ExtraStates",
- "description": "Octopus input parameter \"ExtraStates\" of type \"integer\" in section \"States\"",
+ "name": "x_fhi_aims_controlInOut_k3",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 143,
+ "m_parent_index": 35,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FeastContour",
- "description": "Octopus input parameter \"FeastContour\" of type \"block\" in section\n\"SCF::Eigensolver::FEAST\"",
+ "name": "x_fhi_aims_controlInOut_k_grid",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
- "shape": []
+ "shape": [
+ 3
+ ]
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 144,
+ "m_parent_index": 36,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FeastMaxIter",
- "description": "Octopus input parameter \"FeastMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver::FEAST\"",
+ "name": "x_fhi_aims_controlInOut_number_of_spin_channels",
+ "description": "-",
"categories": [
- "/packages/42/category_definitions/0"
+ "/packages/37/category_definitions/1"
],
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 145,
+ "m_parent_index": 37,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FFTLibrary",
- "description": "Octopus input parameter \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_override_relativity",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295585,28 +293351,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 146,
+ "m_parent_index": 38,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FFTOptimize",
- "description": "Octopus input parameter \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_relativistic_threshold",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 147,
+ "m_parent_index": 39,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FFTPreparePlan",
- "description": "Octopus input parameter \"FFTPreparePlan\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_relativistic",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295615,88 +293375,102 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 148,
+ "m_parent_index": 40,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FilterPotentials",
- "description": "Octopus input parameter \"FilterPotentials\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_xc",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_controlIn_basis_set",
+ "sub_section": "/packages/37/section_definitions/1",
+ "repeats": true
},
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_MD_detect",
+ "sub_section": "/packages/37/section_definitions/14",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 22,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 149,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FlushMessages",
- "description": "Octopus input parameter \"FlushMessages\" of type \"logical\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlIn_MD_time_step",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 150,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ForceComplex",
- "description": "Octopus input parameter \"ForceComplex\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_controlInOut_MD_time_step",
+ "description": "-",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 151,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ForceTotalEnforce",
- "description": "Octopus input parameter \"ForceTotalEnforce\" of type \"logical\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_optimization_converged",
+ "description": "Determines whether a geoemtry optimization is converged.",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 152,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FromScratch",
- "description": "Octopus input parameter \"FromScratch\" of type \"logical\" in section \"Execution\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_number_of_tasks",
+ "description": "-",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 153,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FrozenDir",
- "description": "Octopus input parameter \"FrozenDir\" of type \"string\" in section\n\"Output::Subsystems\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_program_compilation_date",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295705,13 +293479,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 154,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FrozenStates",
- "description": "Octopus input parameter \"FrozenStates\" of type \"integer\" in section\n\"Output::Subsystems\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_program_compilation_time",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295720,13 +293491,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 155,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GaugeFieldDynamics",
- "description": "Octopus input parameter \"GaugeFieldDynamics\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_program_execution_date",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295735,163 +293503,264 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 156,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GaugeVectorField",
- "description": "Octopus input parameter \"GaugeVectorField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_program_execution_time",
+ "description": "-",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_parallel_tasks",
+ "sub_section": "/packages/37/section_definitions/16",
+ "repeats": false
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 23,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 157,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOCenter",
- "description": "Octopus input parameter \"GOCenter\" of type \"logical\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_labels",
+ "description": "labels of atom",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 158,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOFireMass",
- "description": "Octopus input parameter \"GOFireMass\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_positions_x",
+ "description": "x component of atomic position",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 159,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOLineTol",
- "description": "Octopus input parameter \"GOLineTol\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_positions_y",
+ "description": "y component of atomic position",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 160,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOMaxIter",
- "description": "Octopus input parameter \"GOMaxIter\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_positions_z",
+ "description": "z component of atomic position",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 161,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOMethod",
- "description": "Octopus input parameter \"GOMethod\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_velocity_x",
+ "description": "x component of atomic velocity",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter / second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 162,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOMinimumMove",
- "description": "Octopus input parameter \"GOMinimumMove\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_velocity_y",
+ "description": "y component of atomic velocity",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter / second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 163,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOObjective",
- "description": "Octopus input parameter \"GOObjective\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_atom_velocity_z",
+ "description": "z component of atomic velocity",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter / second"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 164,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOStep",
- "description": "Octopus input parameter \"GOStep\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_lattice_vector_x",
+ "description": "x component of lattice vector",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 165,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GOTolerance",
- "description": "Octopus input parameter \"GOTolerance\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_lattice_vector_y",
+ "description": "y component of lattice vector",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 166,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GuessMagnetDensity",
- "description": "Octopus input parameter \"GuessMagnetDensity\" of type \"integer\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fhi_aims_geometry_lattice_vector_z",
+ "description": "z component of lattice vector",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 24,
+ "m_parent_sub_section": "section_definitions",
+ "name": "AtomParameters",
+ "base_sections": [
+ "/packages/0/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fhi_aims_section_controlInOut_atom_species",
+ "sub_section": "/packages/37/section_definitions/2",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 25,
+ "m_parent_sub_section": "section_definitions",
+ "name": "HubbardModel",
+ "base_sections": [
+ "/packages/0/section_definitions/2"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fhi_aims_petukhov_mixing_factor",
+ "description": "Mixing term to correct for double counting in DFT+U",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": []
+ }
+ ]
+ }
+ ],
+ "category_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_fhi_aims_controlIn_method",
+ "description": "Parameters of control.in belonging to section method."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_fhi_aims_controlInOut_method",
+ "description": "Parameters of aims output of parsed control.in belonging to section method."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_fhi_aims_controlIn_run",
+ "description": "Parameters of control.in belonging to settings run."
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "category_definitions",
+ "name": "x_fhi_aims_controlInOut_run",
+ "description": "Parameters of aims output of parsed control.in belonging to settings run."
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 38,
+ "m_parent_sub_section": "packages",
+ "name": "electronicparsers.fleur.metainfo.fleur",
+ "section_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fleur_header",
+ "description": "header (labels) of fleur.",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_version",
+ "description": "Version of Fleur",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295900,43 +293769,34 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 167,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GyromagneticRatio",
- "description": "Octopus input parameter \"GyromagneticRatio\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_precision",
+ "description": "",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 168,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_HamiltonianVariation",
- "description": "Octopus input parameter \"HamiltonianVariation\" of type \"integer\" in section\n\"Linear Response::Sternheimer\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_with_inversion",
+ "description": "",
"type": {
"type_kind": "python",
- "type_data": "str"
+ "type_data": "bool"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 169,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_IgnoreExternalIons",
- "description": "Octopus input parameter \"IgnoreExternalIons\" of type \"logical\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_with_soc",
+ "description": "",
"type": {
"type_kind": "python",
"type_data": "bool"
@@ -295945,13 +293805,31 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 170,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InitialSpins",
- "description": "Octopus input parameter \"InitialSpins\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_additional_flags",
+ "description": "",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ },
+ "shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fleur_section_equiv_atoms",
+ "description": "section containing a class of equivalent atoms",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_atom_name",
+ "description": "name of atom, labelling non-equvalent atoms",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -295960,13 +293838,10 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 171,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Interaction1DScreening",
- "description": "Octopus input parameter \"Interaction1DScreening\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_atom_pos_x",
+ "description": "position of atom x",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -295975,28 +293850,22 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 172,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Interaction1D",
- "description": "Octopus input parameter \"Interaction1D\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_atom_pos_y",
+ "description": "position of atom y",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 173,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InvertKSConvAbsDens",
- "description": "Octopus input parameter \"InvertKSConvAbsDens\" of type \"float\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_atom_pos_z",
+ "description": "position of atom z",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -296005,58 +293874,55 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 174,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InvertKSMaxIter",
- "description": "Octopus input parameter \"InvertKSMaxIter\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_atom_coord_scale",
+ "description": "scales coordinates by 1/scale. If film=T, scales only x&y coordinates, if film=F\nalso z",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 175,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InvertKSmethod",
- "description": "Octopus input parameter \"InvertKSmethod\" of type \"integer\" in section \"Calculation\nModes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_atomic_number_Z",
+ "description": "atomic number Z",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 176,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InvertKSTargetDensity",
- "description": "Octopus input parameter \"InvertKSTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_nr_equiv_atoms_in_this_atom_type",
+ "description": "number_equiv_atoms_in_this_atom_type",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
- },
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "x_fleur_section_XC",
+ "description": "exchange-correlation potential",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 177,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InvertKSVerbosity",
- "description": "Octopus input parameter \"InvertKSVerbosity\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_exch_pot",
+ "description": "exchange-correlation potential, in out",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -296065,43 +293931,144 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 178,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_IonicInteraction",
- "description": "Octopus input parameter \"IonicInteraction\" of type \"block\" in section\n\"System::Species\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_xc_correction",
+ "description": "informaion on relativistic correction for the exchange-correlation potential, in\nout",
"type": {
"type_kind": "python",
"type_data": "str"
},
"shape": []
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Run",
+ "base_sections": [
+ "/packages/3/section_definitions/3"
+ ],
+ "extends_base_section": true,
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fleur_header",
+ "sub_section": "/packages/38/section_definitions/0",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "System",
+ "base_sections": [
+ "/packages/1/section_definitions/6"
+ ],
+ "extends_base_section": true,
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_lattice_vector_x",
+ "description": "x component of vector of unit cell",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 179,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_IonsConstantVelocity",
- "description": "Octopus input parameter \"IonsConstantVelocity\" of type \"logical\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_lattice_vector_y",
+ "description": "y component of vector of unit cell",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_lattice_vector_z",
+ "description": "z component of vector of unit cell",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_rec_lattice_vector_x",
+ "description": "x component of reciprocal lattice vector",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_rec_lattice_vector_y",
+ "description": "y component of reciprocal lattice vector",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_rec_lattice_vector_z",
+ "description": "z component of reciprocal lattice vector",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "float64"
+ },
+ "shape": [],
+ "unit": "meter"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "quantities",
+ "name": "x_fleur_space_group",
+ "description": "space group",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 180,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_IonsTimeDependentDisplacements",
- "description": "Octopus input parameter \"IonsTimeDependentDisplacements\" of type \"block\" in\nsection \"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_name_of_atom_type",
+ "description": "name of atom type",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -296110,253 +294077,203 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 181,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KdotPCalcSecondOrder",
- "description": "Octopus input parameter \"KdotPCalcSecondOrder\" of type \"logical\" in section\n\"Linear Response::KdotP\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_system_nameIn",
+ "description": "user given name for this system given in the inp file",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 182,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KdotPCalculateEffectiveMasses",
- "description": "Octopus input parameter \"KdotPCalculateEffectiveMasses\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_system_name",
+ "description": "user given name for this system",
"type": {
"type_kind": "python",
- "type_data": "bool"
+ "type_data": "str"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 183,
+ "m_parent_index": 10,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KdotPEta",
- "description": "Octopus input parameter \"KdotPEta\" of type \"float\" in section \"Linear\nResponse::KdotP\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_total_atoms",
+ "description": "total number of atoms",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 184,
+ "m_parent_index": 11,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KdotPOccupiedSolutionMethod",
- "description": "Octopus input parameter \"KdotPOccupiedSolutionMethod\" of type \"integer\" in section\n\"Linear Response::KdotP\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_nr_of_atom_types",
+ "description": "number of atom types",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 185,
+ "m_parent_index": 12,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KdotPUseNonLocalPseudopotential",
- "description": "Octopus input parameter \"KdotPUseNonLocalPseudopotential\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_nuclear_number",
+ "description": "nuclear number",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 186,
+ "m_parent_index": 13,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KdotPVelMethod",
- "description": "Octopus input parameter \"KdotPVelMethod\" of type \"integer\" in section \"Linear\nResponse::KdotP\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_number_of_core_levels",
+ "description": "x_fleur_number_of_core_levels",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 187,
+ "m_parent_index": 14,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPointsGrid",
- "description": "Octopus input parameter \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_lexpansion_cutoff",
+ "description": "l-expansion cutoff",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 188,
+ "m_parent_index": 15,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPointsReduced",
- "description": "Octopus input parameter \"KPointsReduced\" of type \"block\" in section\n\"Mesh::KPoints\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_mt_gridpoints",
+ "description": "muffin-tin gridpoints",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 189,
+ "m_parent_index": 16,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPointsUseSymmetries",
- "description": "Octopus input parameter \"KPointsUseSymmetries\" of type \"logical\" in section\n\"Mesh::KPoints\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_mt_radius",
+ "description": "muffin-tin radius",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 190,
+ "m_parent_index": 17,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPointsUseTimeReversal",
- "description": "Octopus input parameter \"KPointsUseTimeReversal\" of type \"logical\" in section\n\"Mesh::KPoints\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_logarythmic_increment",
+ "description": "logarythmic increment",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 191,
+ "m_parent_index": 18,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPoints",
- "description": "Octopus input parameter \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_k_max",
+ "description": "Kmax is the plane wave cut-off",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 192,
+ "m_parent_index": 19,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KSInversionAsymptotics",
- "description": "Octopus input parameter \"KSInversionAsymptotics\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_G_max",
+ "description": "Gmax",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 193,
+ "m_parent_index": 20,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KSInversionLevel",
- "description": "Octopus input parameter \"KSInversionLevel\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_nucl_charge",
+ "description": "total nuclear charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 194,
+ "m_parent_index": 21,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LatticeParameters",
- "description": "Octopus input parameter \"LatticeParameters\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_elec_charge",
+ "description": "total electronic charge",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 195,
+ "m_parent_index": 22,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LatticeVectors",
- "description": "Octopus input parameter \"LatticeVectors\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_unit_cell_volume",
+ "description": "unit cell volume",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "atomic_unit_of_length ** 3"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 196,
+ "m_parent_index": 23,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LB94_modified",
- "description": "Octopus input parameter \"LB94_modified\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_unit_cell_volume_omega",
+ "description": "unit cell volume omega tilda",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 197,
+ "m_parent_index": 24,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LB94_threshold",
- "description": "Octopus input parameter \"LB94_threshold\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_vol_interstitial",
+ "description": "volume of interstitial region",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -296365,43 +294282,56 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 198,
+ "m_parent_index": 25,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOAlternative",
- "description": "Octopus input parameter \"LCAOAlternative\" of type \"logical\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_parameters",
+ "description": "",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._JSON"
},
"shape": []
- },
+ }
+ ],
+ "sub_sections": [
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "sub_sections",
+ "name": "x_fleur_section_equiv_atoms",
+ "sub_section": "/packages/38/section_definitions/1",
+ "repeats": true
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "ScfIteration",
+ "base_sections": [
+ "/packages/2/section_definitions/33"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 199,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOComplexYlms",
- "description": "Octopus input parameter \"LCAOComplexYlms\" of type \"logical\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_for_x",
+ "description": "TOTAL FORCE FOR ATOM TYPE, X",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 200,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAODiagTol",
- "description": "Octopus input parameter \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_for_y",
+ "description": "TOTAL FORCE FOR ATOM TYPE, Y",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -296410,58 +294340,46 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 201,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAODimension",
- "description": "Octopus input parameter \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_for_z",
+ "description": "TOTAL FORCE FOR ATOM TYPE, Z",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 202,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOExtraOrbitals",
- "description": "Octopus input parameter \"LCAOExtraOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_for_fx",
+ "description": "TOTAL FORCE FOR ATOM TYPE, FX_TOT",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 203,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOKeepOrbitals",
- "description": "Octopus input parameter \"LCAOKeepOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_for_fy",
+ "description": "TOTAL FORCE FOR ATOM TYPE, FY_TOT",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 204,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOMaximumOrbitalRadius",
- "description": "Octopus input parameter \"LCAOMaximumOrbitalRadius\" of type \"float\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_tot_for_fz",
+ "description": "TOTAL FORCE FOR ATOM TYPE, FZ_TOT",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -296470,148 +294388,133 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 205,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOScaleFactor",
- "description": "Octopus input parameter \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_iteration_number",
+ "description": "scf iteration number",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 206,
+ "m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOStart",
- "description": "Octopus input parameter \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_energy_total",
+ "description": "energy total",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 207,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDBaderThreshold",
- "description": "Octopus input parameter \"LDBaderThreshold\" of type \"float\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_free_energy",
+ "description": "free energy",
"type": {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "unit": "joule"
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 208,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDEnd",
- "description": "Octopus input parameter \"LDEnd\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_entropy",
+ "description": "(tkb*entropy) TS",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [],
+ "unit": "joule"
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Method",
+ "base_sections": [
+ "/packages/0/section_definitions/23"
+ ],
+ "extends_base_section": true,
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 209,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDExtraWrite",
- "description": "Octopus input parameter \"LDExtraWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_nkptd",
+ "description": "number of all the k-points",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 210,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDFilename",
- "description": "Octopus input parameter \"LDFilename\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_k_point_x",
+ "description": "x component of vector of k point",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 211,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDFolder",
- "description": "Octopus input parameter \"LDFolder\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_k_point_y",
+ "description": "y component of vector of k point",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 212,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDIonicDipole",
- "description": "Octopus input parameter \"LDIonicDipole\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_k_point_z",
+ "description": "z component of vector of k point",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 213,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDIterateFolder",
- "description": "Octopus input parameter \"LDIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_k_point_weight",
+ "description": "weights of k point",
"type": {
- "type_kind": "python",
- "type_data": "bool"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 214,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDMultipoleLmax",
- "description": "Octopus input parameter \"LDMultipoleLmax\" of type \"integer\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_smearing_kind",
+ "description": "The Brillouin zone integration mode. It can be one of hist - Use the histogram\nmode, this is the default; gauss - Use Gaussian smearing, tria - Use the\ntetrahedron method",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -296620,193 +294523,219 @@
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 215,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDOutputFormat",
- "description": "Octopus input parameter \"LDOutputFormat\" of type \"flag\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/42/category_definitions/0"
- ],
+ "name": "x_fleur_smearing_width",
+ "description": "specifies the width of the broadening, smearing for calculation of fermi-energy &