diff --git a/Dockerfile b/Dockerfile
index 6c0764822b1e2a57e13284440873acbd1a065610..6ed864f47a0b56c28b0f9d61a20a27cd10438071 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -50,6 +50,7 @@ COPY tests/states/archives/dft.json /app/tests/states/archives/dft.json
# Copy and build the applicaion itself
COPY gui .
+RUN echo "REACT_APP_BACKEND_URL=/fairdi/nomad/latest" > .env
RUN yarn run build
diff --git a/dependencies/parsers/atomistic b/dependencies/parsers/atomistic
index 262e5e4153e0ec33e41634eb8d87470b8a1a044f..7440750fd614a5ea9cb3a46e9ad419f43837d945 160000
--- a/dependencies/parsers/atomistic
+++ b/dependencies/parsers/atomistic
@@ -1 +1 @@
-Subproject commit 262e5e4153e0ec33e41634eb8d87470b8a1a044f
+Subproject commit 7440750fd614a5ea9cb3a46e9ad419f43837d945
diff --git a/dependencies/parsers/electronic b/dependencies/parsers/electronic
index 4f75dc9067592af530944fc590a60491f10d41f4..215945d2fa1468798f3e6641ecf7f8c747e1c806 160000
--- a/dependencies/parsers/electronic
+++ b/dependencies/parsers/electronic
@@ -1 +1 @@
-Subproject commit 4f75dc9067592af530944fc590a60491f10d41f4
+Subproject commit 215945d2fa1468798f3e6641ecf7f8c747e1c806
diff --git a/dependencies/parsers/workflow b/dependencies/parsers/workflow
index 5d1022ae5302011345f58c1c4026cc0cdd4e7907..d3f897439a81f34c9a0854b460fee34eeecaf80a 160000
--- a/dependencies/parsers/workflow
+++ b/dependencies/parsers/workflow
@@ -1 +1 @@
-Subproject commit 5d1022ae5302011345f58c1c4026cc0cdd4e7907
+Subproject commit d3f897439a81f34c9a0854b460fee34eeecaf80a
diff --git a/gui/public/index.html b/gui/public/index.html
index e38ec14c3a8300b4c26bff4961a0e8cc806a3c8b..ba3b9fdee775de8a76197b2368bdf794d69d44a2 100644
--- a/gui/public/index.html
+++ b/gui/public/index.html
@@ -44,8 +44,8 @@
<noscript>
You need to enable JavaScript to run this app.
</noscript>
- <script src="%PUBLIC_URL%/env.js"></script>
- <script src="%PUBLIC_URL%/artifacts.js"></script>
+ <script src="%REACT_APP_BACKEND_URL%/gui/env.js"></script>
+ <script src="%REACT_APP_BACKEND_URL%/gui/artifacts.js"></script>
<div id="root"></div>
<!--
diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index 381a192560459170ced312f46961ad7d7a1bf672..6deb0d3900ee630c04a1b71d4096aead2e14304c 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -6,7 +6,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"upload_name": {
"name": "upload_name",
@@ -14,7 +15,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"upload_create_time": {
"name": "upload_create_time",
@@ -22,7 +24,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "custom",
"type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ },
+ "aggregatable": false
},
"entry_id": {
"name": "entry_id",
@@ -30,7 +33,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_name": {
"name": "entry_name",
@@ -39,6 +43,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"entry_name.prefix": {
@@ -47,7 +52,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"entry_type": {
"name": "entry_type",
@@ -55,7 +61,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"calc_id": {
"name": "calc_id",
@@ -63,7 +70,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_create_time": {
"name": "entry_create_time",
@@ -71,7 +79,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "custom",
"type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ },
+ "aggregatable": false
},
"parser_name": {
"name": "parser_name",
@@ -79,7 +88,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"mainfile": {
"name": "mainfile",
@@ -88,6 +98,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"mainfile.path": {
@@ -96,7 +107,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"mainfile_key": {
"name": "mainfile_key",
@@ -104,7 +116,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"mainfile_key.path": {
"name": "mainfile_key",
@@ -112,7 +125,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"files": {
"name": "files",
@@ -123,7 +137,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": true
},
"files.path": {
"name": "files",
@@ -134,7 +149,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": false
},
"pid": {
"name": "pid",
@@ -142,7 +158,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"raw_id": {
"name": "raw_id",
@@ -150,7 +167,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"external_id": {
"name": "external_id",
@@ -158,7 +176,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"published": {
"name": "published",
@@ -166,7 +185,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"publish_time": {
"name": "publish_time",
@@ -174,7 +194,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "custom",
"type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ },
+ "aggregatable": false
},
"with_embargo": {
"name": "with_embargo",
@@ -182,7 +203,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"processed": {
"name": "processed",
@@ -190,7 +212,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"last_processing_time": {
"name": "last_processing_time",
@@ -198,7 +221,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "custom",
"type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ },
+ "aggregatable": false
},
"processing_errors": {
"name": "processing_errors",
@@ -209,7 +233,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"nomad_version": {
"name": "nomad_version",
@@ -217,7 +242,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"nomad_commit": {
"name": "nomad_commit",
@@ -225,7 +251,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"comment": {
"name": "comment",
@@ -233,7 +260,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"references": {
"name": "references",
@@ -244,7 +272,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": true
},
"external_db": {
"name": "external_db",
@@ -259,7 +288,8 @@ window.nomadArtifacts = {
"OQMD",
"Kyoto Phonopy Database"
]
- }
+ },
+ "aggregatable": true
},
"origin": {
"name": "origin",
@@ -267,7 +297,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"main_author.name": {
"name": "name",
@@ -275,6 +306,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"main_author.name.text": {
@@ -282,7 +314,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"main_author.user_id": {
"name": "user_id",
@@ -290,7 +323,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"main_author": {
"name": "main_author",
@@ -298,7 +332,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "User",
"type_data": "User"
- }
+ },
+ "aggregatable": false
},
"authors.name": {
"name": "name",
@@ -306,6 +341,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"authors.name.text": {
@@ -313,7 +349,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"authors": {
"name": "authors",
@@ -324,7 +361,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": false
},
"writers.name": {
"name": "name",
@@ -332,6 +370,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"writers.name.text": {
@@ -339,7 +378,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"writers.user_id": {
"name": "user_id",
@@ -347,7 +387,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"writers": {
"name": "writers",
@@ -358,7 +399,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": false
},
"viewers.name": {
"name": "name",
@@ -366,6 +408,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"viewers.name.text": {
@@ -373,7 +416,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"viewers.user_id": {
"name": "user_id",
@@ -381,7 +425,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"viewers": {
"name": "viewers",
@@ -392,7 +437,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": false
},
"datasets.dataset_id": {
"name": "dataset_id",
@@ -400,7 +446,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"datasets.dataset_name": {
"name": "dataset_name",
@@ -409,6 +456,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"datasets.doi": {
@@ -417,7 +465,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"datasets.dataset_create_time": {
"name": "dataset_create_time",
@@ -425,7 +474,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "custom",
"type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ },
+ "aggregatable": false
},
"datasets.dataset_modified_time": {
"name": "dataset_modified_time",
@@ -433,7 +483,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "custom",
"type_data": "nomad.metainfo.metainfo._Datetime"
- }
+ },
+ "aggregatable": false
},
"datasets.dataset_type": {
"name": "dataset_type",
@@ -444,7 +495,8 @@ window.nomadArtifacts = {
"owned",
"foreign"
]
- }
+ },
+ "aggregatable": true
},
"datasets": {
"name": "datasets",
@@ -455,7 +507,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": false
},
"domain": {
"name": "domain",
@@ -466,7 +519,8 @@ window.nomadArtifacts = {
"dft",
"ems"
]
- }
+ },
+ "aggregatable": true
},
"n_quantities": {
"name": "n_quantities",
@@ -474,7 +528,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"quantities": {
"name": "quantities",
@@ -485,7 +540,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": true
},
"quantities.path": {
"name": "quantities",
@@ -496,7 +552,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": false
},
"sections": {
"name": "sections",
@@ -507,7 +564,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"optimade.elements": {
"name": "elements",
@@ -638,7 +696,8 @@ window.nomadArtifacts = {
},
"shape": [
"1..*"
- ]
+ ],
+ "aggregatable": true
},
"optimade.nelements": {
"name": "nelements",
@@ -646,7 +705,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"optimade.elements_ratios": {
"name": "elements_ratios",
@@ -657,7 +717,8 @@ window.nomadArtifacts = {
},
"shape": [
"nelements"
- ]
+ ],
+ "aggregatable": false
},
"optimade.chemical_formula_descriptive": {
"name": "chemical_formula_descriptive",
@@ -665,7 +726,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"optimade.chemical_formula_reduced": {
"name": "chemical_formula_reduced",
@@ -673,7 +735,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"optimade.chemical_formula_hill": {
"name": "chemical_formula_hill",
@@ -681,7 +744,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"optimade.chemical_formula_anonymous": {
"name": "chemical_formula_anonymous",
@@ -689,7 +753,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"optimade.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -697,7 +762,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"optimade.nsites": {
"name": "nsites",
@@ -705,7 +771,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"optimade.species_at_sites": {
"name": "species_at_sites",
@@ -716,7 +783,8 @@ window.nomadArtifacts = {
},
"shape": [
"nsites"
- ]
+ ],
+ "aggregatable": true
},
"optimade.structure_features": {
"name": "structure_features",
@@ -731,7 +799,8 @@ window.nomadArtifacts = {
},
"shape": [
"1..*"
- ]
+ ],
+ "aggregatable": true
},
"section_defs.definition_qualified_name": {
"name": "definition_qualified_name",
@@ -739,7 +808,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"section_defs.definition_id": {
"name": "definition_id",
@@ -747,7 +817,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"section_defs.used_directly": {
"name": "used_directly",
@@ -755,7 +826,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"entry_references.target_reference": {
"name": "target_reference",
@@ -763,7 +835,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_references.target_entry_id": {
"name": "target_entry_id",
@@ -771,7 +844,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_references.target_name": {
"name": "target_name",
@@ -779,7 +853,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_references.target_path": {
"name": "target_path",
@@ -787,7 +862,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_references.source_name": {
"name": "source_name",
@@ -795,7 +871,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_references.source_path": {
"name": "source_path",
@@ -803,7 +880,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"entry_references.source_quantity": {
"name": "source_quantity",
@@ -811,7 +889,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"searchable_quantities.quantity_name": {
"name": "quantity_name",
@@ -819,7 +898,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"searchable_quantities.section_definition": {
"name": "section_definition",
@@ -827,7 +907,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"searchable_quantities.path": {
"name": "path",
@@ -835,7 +916,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"searchable_quantities.keyword_value": {
"name": "keyword_value",
@@ -843,7 +925,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"searchable_quantities.text_value": {
"name": "text_value",
@@ -851,7 +934,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"searchable_quantities.long_value": {
"name": "long_value",
@@ -859,7 +943,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"searchable_quantities.double_value": {
"name": "double_value",
@@ -867,7 +952,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "float"
- }
+ },
+ "aggregatable": false
},
"searchable_quantities.date_value": {
"name": "date_value",
@@ -875,7 +961,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": false
},
"results.material.material_id": {
"name": "material_id",
@@ -883,7 +970,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.material_name": {
"name": "material_name",
@@ -892,6 +980,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.structural_type": {
@@ -910,6 +999,7 @@ window.nomadArtifacts = {
"not processed"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.functional_type": {
@@ -922,6 +1012,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material.compound_type": {
@@ -934,6 +1025,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material.elements": {
@@ -1066,6 +1158,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material.n_elements": {
@@ -1074,7 +1167,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.material.elements_exclusive": {
"name": "elements_exclusive",
@@ -1082,7 +1176,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.chemical_formula_descriptive": {
"name": "chemical_formula_descriptive",
@@ -1091,6 +1186,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.chemical_formula_reduced": {
@@ -1100,6 +1196,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.chemical_formula_hill": {
@@ -1109,6 +1206,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.chemical_formula_iupac": {
@@ -1118,6 +1216,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.chemical_formula_anonymous": {
@@ -1127,6 +1226,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.chemical_formula_reduced_fragments": {
@@ -1138,7 +1238,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": false
},
"results.material.symmetry.bravais_lattice": {
"name": "bravais_lattice",
@@ -1163,6 +1264,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.crystal_system": {
@@ -1181,6 +1283,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.hall_number": {
@@ -1190,7 +1293,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.material.symmetry.hall_symbol": {
"name": "hall_symbol",
@@ -1200,6 +1304,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.point_group": {
@@ -1210,6 +1315,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.space_group_number": {
@@ -1219,7 +1325,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.material.symmetry.space_group_symbol": {
"name": "space_group_symbol",
@@ -1229,6 +1336,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.prototype_formula": {
@@ -1237,7 +1345,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.symmetry.prototype_aflow_id": {
"name": "prototype_aflow_id",
@@ -1246,6 +1355,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.structure_name": {
@@ -1273,6 +1383,7 @@ window.nomadArtifacts = {
"zincblende"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.symmetry.strukturbericht_designation": {
@@ -1282,6 +1393,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.system_id": {
@@ -1290,7 +1402,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.topology.label": {
"name": "label",
@@ -1298,7 +1411,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.topology.method": {
"name": "method",
@@ -1310,7 +1424,8 @@ window.nomadArtifacts = {
"user",
"matid"
]
- }
+ },
+ "aggregatable": true
},
"results.material.topology.description": {
"name": "description",
@@ -1318,7 +1433,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.topology.material_id": {
"name": "material_id",
@@ -1326,7 +1442,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.topology.material_name": {
"name": "material_name",
@@ -1335,6 +1452,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.structural_type": {
@@ -1356,6 +1474,7 @@ window.nomadArtifacts = {
"monomer"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.functional_type": {
@@ -1368,6 +1487,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.compound_type": {
@@ -1380,6 +1500,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.elements": {
@@ -1512,6 +1633,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.n_elements": {
@@ -1520,7 +1642,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.material.topology.elements_exclusive": {
"name": "elements_exclusive",
@@ -1528,7 +1651,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.topology.chemical_formula_descriptive": {
"name": "chemical_formula_descriptive",
@@ -1537,6 +1661,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.chemical_formula_reduced": {
@@ -1546,6 +1671,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.chemical_formula_hill": {
@@ -1555,6 +1681,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.chemical_formula_iupac": {
@@ -1564,6 +1691,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.chemical_formula_anonymous": {
@@ -1573,6 +1701,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.chemical_formula_reduced_fragments": {
@@ -1584,7 +1713,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": false
},
"results.material.topology.parent_system": {
"name": "parent_system",
@@ -1592,7 +1722,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.material.topology.child_systems": {
"name": "child_systems",
@@ -1603,7 +1734,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"results.material.topology.n_atoms": {
"name": "n_atoms",
@@ -1612,7 +1744,8 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "int"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.material.topology.system_relation.type": {
"name": "type",
@@ -1623,7 +1756,8 @@ window.nomadArtifacts = {
"subsystem",
"idealization"
]
- }
+ },
+ "aggregatable": true
},
"results.material.topology.cell.a": {
"name": "a",
@@ -1632,7 +1766,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.material.topology.cell.b": {
"name": "b",
@@ -1641,7 +1776,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.material.topology.cell.c": {
"name": "c",
@@ -1650,7 +1786,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.material.topology.cell.alpha": {
"name": "alpha",
@@ -1659,7 +1796,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.material.topology.cell.beta": {
"name": "beta",
@@ -1668,7 +1806,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.material.topology.cell.gamma": {
"name": "gamma",
@@ -1677,7 +1816,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.material.topology.cell.volume": {
"name": "volume",
@@ -1686,7 +1826,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter ** 3"
+ "unit": "meter ** 3",
+ "aggregatable": false
},
"results.material.topology.cell.atomic_density": {
"name": "atomic_density",
@@ -1695,7 +1836,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "1 / meter ** 3"
+ "unit": "1 / meter ** 3",
+ "aggregatable": false
},
"results.material.topology.cell.mass_density": {
"name": "mass_density",
@@ -1704,7 +1846,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "kilogram / meter ** 3"
+ "unit": "kilogram / meter ** 3",
+ "aggregatable": false
},
"results.material.topology.symmetry.bravais_lattice": {
"name": "bravais_lattice",
@@ -1729,6 +1872,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.symmetry.crystal_system": {
@@ -1747,6 +1891,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.symmetry.hall_number": {
@@ -1756,7 +1901,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.material.topology.symmetry.hall_symbol": {
"name": "hall_symbol",
@@ -1766,6 +1912,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.symmetry.point_group": {
@@ -1776,6 +1923,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.symmetry.space_group_number": {
@@ -1785,7 +1933,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "int32"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.material.topology.symmetry.space_group_symbol": {
"name": "space_group_symbol",
@@ -1795,6 +1944,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.symmetry.strukturbericht_designation": {
@@ -1804,6 +1954,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.prototype.aflow_id": {
@@ -1814,6 +1965,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.prototype.name": {
@@ -1823,6 +1975,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.material.topology.prototype.formula": {
@@ -1831,7 +1984,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.method.method_id": {
"name": "method_id",
@@ -1839,7 +1993,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "str"
- }
+ },
+ "aggregatable": true
},
"results.method.method_name": {
"name": "method_name",
@@ -1858,6 +2013,7 @@ window.nomadArtifacts = {
"unavailable"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.workflow_name": {
@@ -1884,6 +2040,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.program_name": {
@@ -1893,6 +2050,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.program_version": {
@@ -1902,6 +2060,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.basis_set_type": {
@@ -1920,6 +2079,7 @@ window.nomadArtifacts = {
"not processed"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.basis_set_name": {
@@ -1930,6 +2090,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.core_electron_treatment": {
@@ -1944,6 +2105,7 @@ window.nomadArtifacts = {
"unavailable"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.spin_polarized": {
@@ -1952,7 +2114,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"results.method.simulation.dft.scf_threshold_energy_change": {
"name": "scf_threshold_energy_change",
@@ -1962,7 +2125,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.dft.van_der_Waals_method": {
"name": "van_der_Waals_method",
@@ -1972,6 +2136,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.relativity_method": {
@@ -1986,6 +2151,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.smearing_kind": {
@@ -1996,6 +2162,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.smearing_width": {
@@ -2005,7 +2172,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.dft.xc_functional_type": {
"name": "xc_functional_type",
@@ -2023,7 +2191,8 @@ window.nomadArtifacts = {
"unavailable",
"not processed"
]
- }
+ },
+ "aggregatable": true
},
"results.method.simulation.dft.xc_functional_names": {
"name": "xc_functional_names",
@@ -2035,6 +2204,7 @@ window.nomadArtifacts = {
"shape": [
"*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dft.exact_exchange_mixing_factor": {
@@ -2043,7 +2213,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "numpy",
"type_data": "float64"
- }
+ },
+ "aggregatable": false
},
"results.method.simulation.dft.hubbard_kanamori_model.u_effective": {
"name": "u_effective",
@@ -2053,7 +2224,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.dft.hubbard_kanamori_model.u": {
"name": "u",
@@ -2063,7 +2235,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.dft.hubbard_kanamori_model.j": {
"name": "j",
@@ -2073,7 +2246,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.projection.type": {
"name": "type",
@@ -2086,6 +2260,7 @@ window.nomadArtifacts = {
"custom"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.projection.localization_type": {
@@ -2098,11 +2273,12 @@ window.nomadArtifacts = {
"maximally_localized"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.gw.type": {
"name": "type",
- "description": "GW Hedin's self-consistency cycle:\n\n| Name | Description | Reference |\n\n| --------- | -------------------------------- | --------------------- |\n\n| `\"G0W0\"` | single-shot | - |\n\n| `\"scGW\"` | self-consistent GW | PRB 88, 075105 (2013) |\n\n| `\"scGW0\"` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) |\n\n| `\"scG0W\"` | self-consistent W with fixed G0 | - |\n\n| `\"ev-scGW\"` | eigenvalues self-consistent GW | PRB 34, 5390 (1986) |\n\n| `\"qp-scGW\"` | quasiparticle self-consistent GW | PRL 96, 226402 (2006) |",
+ "description": "GW Hedin's self-consistency cycle:\n\n| Name | Description | Reference |\n\n| --------- | -------------------------------- | --------------------- |\n\n| `\"G0W0\"` | single-shot | PRB 74, 035101 (2006) |\n\n| `\"scGW\"` | self-consistent G and W | PRB 75, 235102 (2007) |\n\n| `\"scGW0\"` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) |\n\n| `\"scG0W\"` | self-consistent W with fixed G0 | - |\n\n| `\"ev-scGW0\"` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) |\n\n| `\"ev-scGW\"` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) |\n\n| `\"qp-scGW0\"` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) |\n\n| `\"qp-scGW\"` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |",
"type": {
"type_kind": "Enum",
"type_data": [
@@ -2110,11 +2286,14 @@ window.nomadArtifacts = {
"scGW",
"scGW0",
"scG0W",
+ "ev-scGW0",
"ev-scGW",
+ "qp-scGW0",
"qp-scGW"
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.gw.basis_set_type": {
@@ -2133,6 +2312,7 @@ window.nomadArtifacts = {
"not processed"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.gw.basis_set_name": {
@@ -2143,6 +2323,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.gw.starting_point_type": {
@@ -2161,7 +2342,8 @@ window.nomadArtifacts = {
"unavailable",
"not processed"
]
- }
+ },
+ "aggregatable": true
},
"results.method.simulation.gw.starting_point_names": {
"name": "starting_point_names",
@@ -2173,6 +2355,7 @@ window.nomadArtifacts = {
"shape": [
"*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dmft.impurity_solver_type": {
@@ -2195,6 +2378,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dmft.total_filling": {
@@ -2203,7 +2387,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "numpy",
"type_data": "float64"
- }
+ },
+ "aggregatable": false
},
"results.method.simulation.dmft.inverse_temperature": {
"name": "inverse_temperature",
@@ -2213,7 +2398,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "1 / joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.dmft.magnetic_state": {
"name": "magnetic_state",
@@ -2227,6 +2413,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.method.simulation.dmft.u": {
@@ -2237,7 +2424,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.method.simulation.dmft.hunds_hubbard_ratio": {
"name": "hunds_hubbard_ratio",
@@ -2245,7 +2433,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "numpy",
"type_data": "float64"
- }
+ },
+ "aggregatable": false
},
"results.properties.n_calculations": {
"name": "n_calculations",
@@ -2253,7 +2442,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.available_properties": {
"name": "available_properties",
@@ -2264,7 +2454,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": true
},
"results.properties.structural.radial_distribution_function.type": {
"name": "type",
@@ -2277,6 +2468,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.structural.radial_distribution_function.label": {
@@ -2287,6 +2479,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.structural.radial_distribution_function.methodology.molecular_dynamics.time_step": {
@@ -2297,7 +2490,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "second",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.structural.radial_distribution_function.methodology.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -2311,7 +2505,8 @@ window.nomadArtifacts = {
"NPH"
]
},
- "shape": []
+ "shape": [],
+ "aggregatable": true
},
"results.properties.structural.radius_of_gyration.kind": {
"name": "kind",
@@ -2321,6 +2516,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.structural.radius_of_gyration.label": {
@@ -2331,6 +2527,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.structural.radius_of_gyration.methodology.molecular_dynamics.time_step": {
@@ -2341,7 +2538,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "second",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.structural.radius_of_gyration.methodology.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -2355,7 +2553,8 @@ window.nomadArtifacts = {
"NPH"
]
},
- "shape": []
+ "shape": [],
+ "aggregatable": true
},
"results.properties.dynamical.mean_squared_displacement.type": {
"name": "type",
@@ -2368,6 +2567,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.dynamical.mean_squared_displacement.label": {
@@ -2378,6 +2578,7 @@ window.nomadArtifacts = {
"type_data": "str"
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.dynamical.mean_squared_displacement.methodology.molecular_dynamics.time_step": {
@@ -2388,7 +2589,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "second",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.dynamical.mean_squared_displacement.methodology.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -2402,7 +2604,8 @@ window.nomadArtifacts = {
"NPH"
]
},
- "shape": []
+ "shape": [],
+ "aggregatable": true
},
"results.properties.structures.structure_original.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -2410,7 +2613,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.structures.structure_original.n_sites": {
"name": "n_sites",
@@ -2418,7 +2622,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.structures.structure_original.cell_volume": {
"name": "cell_volume",
@@ -2427,7 +2632,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter ** 3"
+ "unit": "meter ** 3",
+ "aggregatable": false
},
"results.properties.structures.structure_original.lattice_parameters.a": {
"name": "a",
@@ -2436,7 +2642,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_original.lattice_parameters.b": {
"name": "b",
@@ -2445,7 +2652,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_original.lattice_parameters.c": {
"name": "c",
@@ -2454,7 +2662,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_original.lattice_parameters.alpha": {
"name": "alpha",
@@ -2463,7 +2672,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_original.lattice_parameters.beta": {
"name": "beta",
@@ -2472,7 +2682,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_original.lattice_parameters.gamma": {
"name": "gamma",
@@ -2481,7 +2692,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -2489,7 +2701,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.n_sites": {
"name": "n_sites",
@@ -2497,7 +2710,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.cell_volume": {
"name": "cell_volume",
@@ -2506,7 +2720,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter ** 3"
+ "unit": "meter ** 3",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.lattice_parameters.a": {
"name": "a",
@@ -2515,7 +2730,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.lattice_parameters.b": {
"name": "b",
@@ -2524,7 +2740,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.lattice_parameters.c": {
"name": "c",
@@ -2533,7 +2750,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.lattice_parameters.alpha": {
"name": "alpha",
@@ -2542,7 +2760,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.lattice_parameters.beta": {
"name": "beta",
@@ -2551,7 +2770,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_conventional.lattice_parameters.gamma": {
"name": "gamma",
@@ -2560,7 +2780,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -2568,7 +2789,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.n_sites": {
"name": "n_sites",
@@ -2576,7 +2798,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.cell_volume": {
"name": "cell_volume",
@@ -2585,7 +2808,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter ** 3"
+ "unit": "meter ** 3",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.lattice_parameters.a": {
"name": "a",
@@ -2594,7 +2818,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.lattice_parameters.b": {
"name": "b",
@@ -2603,7 +2828,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.lattice_parameters.c": {
"name": "c",
@@ -2612,7 +2838,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.lattice_parameters.alpha": {
"name": "alpha",
@@ -2621,7 +2848,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.lattice_parameters.beta": {
"name": "beta",
@@ -2630,7 +2858,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.structures.structure_primitive.lattice_parameters.gamma": {
"name": "gamma",
@@ -2639,7 +2868,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.electronic.band_structure_electronic.spin_polarized": {
"name": "spin_polarized",
@@ -2647,7 +2877,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"results.properties.electronic.band_structure_electronic.band_gap.index": {
"name": "index",
@@ -2655,7 +2886,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "numpy",
"type_data": "int32"
- }
+ },
+ "aggregatable": false
},
"results.properties.electronic.band_structure_electronic.band_gap.value": {
"name": "value",
@@ -2665,7 +2897,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.electronic.band_structure_electronic.band_gap.type": {
"name": "type",
@@ -2678,6 +2911,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.electronic.dos_electronic.spin_polarized": {
@@ -2686,7 +2920,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "bool"
- }
+ },
+ "aggregatable": true
},
"results.properties.electronic.dos_electronic.band_gap.index": {
"name": "index",
@@ -2694,7 +2929,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "numpy",
"type_data": "int32"
- }
+ },
+ "aggregatable": false
},
"results.properties.electronic.dos_electronic.band_gap.value": {
"name": "value",
@@ -2704,7 +2940,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.electronic.dos_electronic.band_gap.type": {
"name": "type",
@@ -2717,6 +2954,7 @@ window.nomadArtifacts = {
]
},
"shape": [],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.efficiency": {
@@ -2726,7 +2964,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.optoelectronic.solar_cell.fill_factor": {
"name": "fill_factor",
@@ -2735,7 +2974,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.optoelectronic.solar_cell.open_circuit_voltage": {
"name": "open_circuit_voltage",
@@ -2745,7 +2985,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "volt",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.optoelectronic.solar_cell.short_circuit_current_density": {
"name": "short_circuit_current_density",
@@ -2755,7 +2996,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "ampere / meter ** 2",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.optoelectronic.solar_cell.illumination_intensity": {
"name": "illumination_intensity",
@@ -2765,7 +3007,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "watt / meter ** 2",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.optoelectronic.solar_cell.device_area": {
"name": "device_area",
@@ -2775,7 +3018,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "meter ** 2",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.optoelectronic.solar_cell.device_architecture": {
"name": "device_architecture",
@@ -2784,6 +3028,7 @@ window.nomadArtifacts = {
"type_kind": "python",
"type_data": "str"
},
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.device_stack": {
@@ -2796,6 +3041,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.absorber": {
@@ -2808,6 +3054,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.absorber_fabrication": {
@@ -2820,6 +3067,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.electron_transport_layer": {
@@ -2832,6 +3080,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.hole_transport_layer": {
@@ -2844,6 +3093,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.substrate": {
@@ -2856,6 +3106,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.optoelectronic.solar_cell.back_contact": {
@@ -2868,6 +3119,7 @@ window.nomadArtifacts = {
"shape": [
"0..*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.properties.mechanical.energy_volume_curve.type": {
@@ -2887,6 +3139,7 @@ window.nomadArtifacts = {
"murnaghan"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.properties.mechanical.bulk_modulus.type": {
@@ -2909,6 +3162,7 @@ window.nomadArtifacts = {
"voigt_reuss_hill_average"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.properties.mechanical.bulk_modulus.value": {
@@ -2918,7 +3172,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "pascal"
+ "unit": "pascal",
+ "aggregatable": false
},
"results.properties.mechanical.shear_modulus.type": {
"name": "type",
@@ -2931,6 +3186,7 @@ window.nomadArtifacts = {
"voigt_reuss_hill_average"
]
},
+ "aggregatable": true,
"suggestion": true
},
"results.properties.mechanical.shear_modulus.value": {
@@ -2940,7 +3196,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "pascal"
+ "unit": "pascal",
+ "aggregatable": false
},
"results.properties.thermodynamic.trajectory.available_properties": {
"name": "available_properties",
@@ -2956,7 +3213,8 @@ window.nomadArtifacts = {
},
"shape": [
"0..*"
- ]
+ ],
+ "aggregatable": true
},
"results.properties.thermodynamic.trajectory.methodology.molecular_dynamics.time_step": {
"name": "time_step",
@@ -2966,7 +3224,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "second",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.thermodynamic.trajectory.methodology.molecular_dynamics.ensemble_type": {
"name": "ensemble_type",
@@ -2980,7 +3239,8 @@ window.nomadArtifacts = {
"NPH"
]
},
- "shape": []
+ "shape": [],
+ "aggregatable": true
},
"results.properties.geometry_optimization.convergence_tolerance_energy_difference": {
"name": "convergence_tolerance_energy_difference",
@@ -2990,7 +3250,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.geometry_optimization.convergence_tolerance_force_maximum": {
"name": "convergence_tolerance_force_maximum",
@@ -3000,7 +3261,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "newton",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.geometry_optimization.final_force_maximum": {
"name": "final_force_maximum",
@@ -3010,7 +3272,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "newton",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.geometry_optimization.final_energy_difference": {
"name": "final_energy_difference",
@@ -3020,7 +3283,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "joule",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.geometry_optimization.final_displacement_maximum": {
"name": "final_displacement_maximum",
@@ -3030,7 +3294,8 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "meter",
- "shape": []
+ "shape": [],
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.nperiodic_dimensions": {
"name": "nperiodic_dimensions",
@@ -3038,7 +3303,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.n_sites": {
"name": "n_sites",
@@ -3046,7 +3312,8 @@ window.nomadArtifacts = {
"type": {
"type_kind": "python",
"type_data": "int"
- }
+ },
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.cell_volume": {
"name": "cell_volume",
@@ -3055,7 +3322,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter ** 3"
+ "unit": "meter ** 3",
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.lattice_parameters.a": {
"name": "a",
@@ -3064,7 +3332,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.lattice_parameters.b": {
"name": "b",
@@ -3073,7 +3342,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.lattice_parameters.c": {
"name": "c",
@@ -3082,7 +3352,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "meter"
+ "unit": "meter",
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.lattice_parameters.alpha": {
"name": "alpha",
@@ -3091,7 +3362,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.lattice_parameters.beta": {
"name": "beta",
@@ -3100,7 +3372,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.properties.geometry_optimization.structure_optimized.lattice_parameters.gamma": {
"name": "gamma",
@@ -3109,7 +3382,8 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "unit": "radian"
+ "unit": "radian",
+ "aggregatable": false
},
"results.eln.sections": {
"name": "sections",
@@ -3120,7 +3394,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"results.eln.tags": {
"name": "tags",
@@ -3131,7 +3406,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"results.eln.names": {
"name": "names",
@@ -3142,7 +3418,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": false
},
"results.eln.descriptions": {
"name": "descriptions",
@@ -3153,7 +3430,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": false
},
"results.eln.instruments": {
"name": "instruments",
@@ -3164,7 +3442,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"results.eln.methods": {
"name": "methods",
@@ -3175,7 +3454,8 @@ window.nomadArtifacts = {
},
"shape": [
"*"
- ]
+ ],
+ "aggregatable": true
},
"results.eln.lab_ids": {
"name": "lab_ids",
@@ -3187,6 +3467,7 @@ window.nomadArtifacts = {
"shape": [
"*"
],
+ "aggregatable": true,
"suggestion": true
},
"results.material": {
@@ -3655,8 +3936,8 @@ window.nomadArtifacts = {
"name": "n_points",
"description": "Number of k points in the mesh (i.e. the k points used to evaluate energy_total).",
"type": {
- "type_kind": "python",
- "type_data": "int"
+ "type_kind": "numpy",
+ "type_data": "int32"
},
"shape": []
},
@@ -3723,10 +4004,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Scf",
"description": "Section containing the parameters related to self consistency.",
- "extending_sections": [
- "/packages/21/section_definitions/7",
- "/packages/40/section_definitions/2"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -3790,9 +4067,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "HubbardKanamoriModel",
"description": "Setup of the local Hubbard model.",
- "extending_sections": [
- "/packages/30/section_definitions/26"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -3948,14 +4222,7 @@ window.nomadArtifacts = {
"m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
"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/21/section_definitions/6",
- "/packages/30/section_definitions/25",
- "/packages/39/section_definitions/65",
- "/packages/42/section_definitions/11",
- "/packages/18/section_definitions/8"
- ],
+ "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.\n\nThrough this section we use the wording \"active\" mainly for defining orbital-related\nquantities. Active refers to the relevant orbital parameters in the atom.",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -4023,7 +4290,7 @@ window.nomadArtifacts = {
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "n_orbitals",
- "description": "Number of valence orbitals of the atom.",
+ "description": "Number of active orbitals of the atom.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -4035,7 +4302,7 @@ window.nomadArtifacts = {
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
"name": "orbitals",
- "description": "Label of the valence orbitals of the atoms.",
+ "description": "Label of the active orbitals of the atoms.",
"type": {
"type_kind": "python",
"type_data": "str"
@@ -4285,10 +4552,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "BasisSetAtomCentered",
"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/16/section_definitions/4",
- "/packages/40/section_definitions/3"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -4344,10 +4607,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"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/22/section_definitions/48",
- "/packages/39/section_definitions/57"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -4407,9 +4666,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "BasisSet",
"description": "This section contains all basis sets used to represent the wavefunction or electron density.",
- "extending_sections": [
- "/packages/21/section_definitions/5"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -4630,9 +4886,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Functional",
"description": "Section containing the parameters of an exchange or correlation functional.",
- "extending_sections": [
- "/packages/42/section_definitions/13"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -4680,9 +4933,6 @@ window.nomadArtifacts = {
"base_sections": [
"/packages/0/section_definitions/11"
],
- "extending_sections": [
- "/packages/31/section_definitions/7"
- ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -4724,9 +4974,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"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/40/section_definitions/5"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -5007,34 +5254,18 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 19,
"m_parent_sub_section": "section_definitions",
- "name": "GW",
- "description": "Section containing the various parameters that define a GW calculation.",
- "extending_sections": [
- "/packages/29/section_definitions/9"
- ],
+ "name": "FreqMesh",
+ "description": "Contains the settings for a uniformly spaced (real) frequency-point grid (if employed).",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "m_annotations": {
- "elasticsearch": [
- "results.method.simulation.gw.type",
- "results.method.simulation.gw.type__suggestion"
- ]
- },
"name": "type",
- "description": "GW Hedin's self-consistency cycle:\n\n| Name | Description | Reference |\n\n| --------- | -------------------------------- | --------------------- |\n\n| `\"G0W0\"` | single-shot | - |\n\n| `\"scGW\"` | self-consistent GW | PRB 88, 075105 (2013) |\n\n| `\"scGW0\"` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) |\n\n| `\"scG0W\"` | self-consistent W with fixed G0 | - |\n\n| `\"ev-scGW\"` | eigenvalues self-consistent GW | PRB 34, 5390 (1986) |\n\n| `\"qp-scGW\"` | quasiparticle self-consistent GW | PRL 96, 226402 (2006) |",
+ "description": "Grid type.",
"type": {
- "type_kind": "Enum",
- "type_data": [
- "G0W0",
- "scGW",
- "scGW0",
- "scG0W",
- "ev-scGW",
- "qp-scGW"
- ]
+ "type_kind": "python",
+ "type_data": "str"
},
"shape": []
},
@@ -5042,8 +5273,8 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "n_frequencies",
- "description": "Number of frequency points used in the calculation of the self energy.",
+ "name": "n_points",
+ "description": "Number of frequency points in the mesh.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -5054,14 +5285,14 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "frequency_values",
- "description": "Values of the frequency used in the calculation of the self energy.",
+ "name": "values",
+ "description": "List of all the real+imag frequencies.",
"type": {
"type_kind": "numpy",
- "type_data": "float64"
+ "type_data": "complex128"
},
"shape": [
- "n_frequencies"
+ "n_points"
],
"unit": "joule"
},
@@ -5069,48 +5300,104 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "core_treatment",
- "description": "Specifies if core states are treated in the GW calculation:\n\n| Name | Description |\n\n| ------- | ------------------------------------------------------- |\n\n| `\"all\"` | All electron calculation |\n\n| `\"val\"` | Valence electron only calculation |\n\n| `\"fc\"` | Frozen-core approximation |\n\n| `\"xal\"` | All electron treatment of the exchange self-energy only |",
+ "name": "weights",
+ "description": "Weights of all the frequencies.",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "numpy",
+ "type_data": "float64"
},
- "shape": []
- },
+ "shape": [
+ "n_points"
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 20,
+ "m_parent_sub_section": "section_definitions",
+ "name": "GW",
+ "description": "Section containing the various parameters that define a GW calculation.",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "dielectric_function_treatment",
- "description": "Model used to calculate the dinamically-screened dielectric function:\n\n| Name | Description | Reference |\n\n| ----------- | ---------------------------------------------- | --------------------- |\n\n| `\"rpa\"` | Full frequency random-phase approximation | - |\n\n| `\"ppm\"` | Godby-Needs plasmon-pole model | PRL 62, 1169 (1989) |\n\n| `\"ppm_hl\"` | Hybertsen and Louie plasmon-pole model | PRB 34, 5390 (1986) |\n\n| `\"ppm_hl2\"` | von der Linden and P. Horsh plasmon-pole model | PRB 37, 8351 (1988) |\n\n| `\"ppm_fe\"` | Farid and Engel plasmon-pole model | PRB 47, 15931 (1993) |\n\n| `\"cdm\"` | Countour-deformation method | PRB 67, 155208 (2003) |",
+ "m_annotations": {
+ "elasticsearch": [
+ "results.method.simulation.gw.type",
+ "results.method.simulation.gw.type__suggestion"
+ ]
+ },
+ "name": "type",
+ "description": "GW Hedin's self-consistency cycle:\n\n| Name | Description | Reference |\n\n| --------- | -------------------------------- | --------------------- |\n\n| `\"G0W0\"` | single-shot | PRB 74, 035101 (2006) |\n\n| `\"scGW\"` | self-consistent G and W | PRB 75, 235102 (2007) |\n\n| `\"scGW0\"` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) |\n\n| `\"scG0W\"` | self-consistent W with fixed G0 | - |\n\n| `\"ev-scGW0\"` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) |\n\n| `\"ev-scGW\"` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) |\n\n| `\"qp-scGW0\"` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) |\n\n| `\"qp-scGW\"` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |",
"type": {
- "type_kind": "python",
- "type_data": "str"
+ "type_kind": "Enum",
+ "type_data": [
+ "G0W0",
+ "scGW",
+ "scGW0",
+ "scG0W",
+ "ev-scGW0",
+ "ev-scGW",
+ "qp-scGW0",
+ "qp-scGW"
+ ]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "self_energy_analytical_continuation",
- "description": "Analytical continuation approximations of the GW self-energy:\n\n| Name | Description | Reference |\n\n| -------------- | ------------------- | -------------------------------- |\n\n| `\"pade\"` | Pade's approximant | J. Low Temp. Phys 29, 179 (1977) |\n\n| `\"multi-pole\"` | Multi-pole fitting | PRL 74, 1827 (1995) |\n\n| `\"CD\"` | Contour deformation | PRB 67, 155208 (2003) |",
+ "name": "analytical_continuation",
+ "description": "Analytical continuation approximations of the GW self-energy:\n\n| Name | Description | Reference |\n\n| -------------- | ------------------- | -------------------------------- |\n\n| `\"pade\"` | Pade's approximant | J. Low Temp. Phys 29, 179 (1977) |\n\n| `\"contour_deformation\"` | Contour deformation | PRB 67, 155208 (2003) |\n\n| `\"ppm_GodbyNeeds\"` | Godby-Needs plasmon-pole model | PRL 62, 1169 (1989) |\n\n| `\"ppm_HybertsenLouie\"` | Hybertsen and Louie plasmon-pole model | PRB 34, 5390 (1986) |\n\n| `\"ppm_vonderLindenHorsh\"` | von der Linden and P. Horsh plasmon-pole model | PRB 37, 8351 (1988) |\n\n| `\"ppm_FaridEngel\"` | Farid and Engel plasmon-pole model | PRB 47, 15931 (1993) |\n\n| `\"multi_pole\"` | Multi-pole fitting | PRL 74, 1827 (1995) |",
"type": {
"type_kind": "Enum",
"type_data": [
"pade",
- "multi-pole",
- "CD"
+ "contour_deformation",
+ "ppm_GodbyNeeds",
+ "ppm_HybertsenLouie",
+ "ppm_vonderLindenHorsh",
+ "ppm_FaridEngel",
+ "multi_pole"
]
},
"shape": []
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "interval_qp_corrections",
+ "description": "Band indices (in an interval) for which the GW quasiparticle corrections are\ncalculated.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": [
+ 2
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "quantities",
+ "name": "n_states_self_energy",
+ "description": "Number of states used in the calculation of the GW self energy.",
+ "type": {
+ "type_kind": "numpy",
+ "type_data": "int32"
+ },
+ "shape": []
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
"name": "n_empty_states_polarizability",
- "description": "Number of empty states used to compute the polarizability P",
+ "description": "Number of empty states used in the calculation of the polarizability.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -5119,10 +5406,10 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
"name": "n_empty_states_self_energy",
- "description": "Number of empty states to be used to calculate the correlation self energy.",
+ "description": "Number of empty states used in the calculation of the GW self energy.",
"type": {
"type_kind": "numpy",
"type_data": "int32"
@@ -5138,12 +5425,20 @@ window.nomadArtifacts = {
"name": "q_grid",
"sub_section": "/packages/0/section_definitions/0",
"repeats": false
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.SubSection",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "sub_sections",
+ "name": "frequency_grid",
+ "sub_section": "/packages/0/section_definitions/19",
+ "repeats": false
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 20,
+ "m_parent_index": 21,
"m_parent_sub_section": "section_definitions",
"name": "CoreHole",
"description": "Section containing the various parameters that define a core-hole calculation. It can be within BSE as a \"core\" subsection.",
@@ -5220,7 +5515,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
+ "m_parent_index": 22,
"m_parent_sub_section": "section_definitions",
"name": "BSE",
"description": "Section containing the various parameters that define a BSE calculation.",
@@ -5285,13 +5580,13 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "core",
- "sub_section": "/packages/0/section_definitions/20"
+ "sub_section": "/packages/0/section_definitions/21"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 22,
+ "m_parent_index": 23,
"m_parent_sub_section": "section_definitions",
"name": "DMFT",
"description": "Section containing the various parameters that define a DMFT calculation",
@@ -5434,7 +5729,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 23,
+ "m_parent_index": 24,
"m_parent_sub_section": "section_definitions",
"name": "TBModel",
"description": "Section containing the parameters pertaining to a tight-binding calculation.",
@@ -5486,7 +5781,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 24,
+ "m_parent_index": 25,
"m_parent_sub_section": "section_definitions",
"name": "TB",
"description": "Section containing the parameters pertaining to a tight-binding calculation.",
@@ -5510,14 +5805,14 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "model",
- "sub_section": "/packages/0/section_definitions/23",
+ "sub_section": "/packages/0/section_definitions/24",
"repeats": true
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 25,
+ "m_parent_index": 26,
"m_parent_sub_section": "section_definitions",
"name": "NeighborSearching",
"description": "Section containing the parameters for neighbor searching/lists during a molecular dynamics run.",
@@ -5551,7 +5846,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
+ "m_parent_index": 27,
"m_parent_sub_section": "section_definitions",
"name": "ForceCalculations",
"description": "Section containing the parameters for force calculations according to the referenced force field during a molecular dynamics run.",
@@ -5608,14 +5903,14 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "neighbor_searching",
- "sub_section": "/packages/0/section_definitions/25",
+ "sub_section": "/packages/0/section_definitions/26",
"repeats": false
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 27,
+ "m_parent_index": 28,
"m_parent_sub_section": "section_definitions",
"name": "ForceField",
"description": "Section containing the parameters pertaining to a force field calculation.",
@@ -5633,14 +5928,14 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "force_calculations",
- "sub_section": "/packages/0/section_definitions/26",
+ "sub_section": "/packages/0/section_definitions/27",
"repeats": false
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 28,
+ "m_parent_index": 29,
"m_parent_sub_section": "section_definitions",
"name": "Smearing",
"description": "Section containing the parameters related to the smearing of the electronic density of states at the Fermi level.",
@@ -5684,7 +5979,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 29,
+ "m_parent_index": 30,
"m_parent_sub_section": "section_definitions",
"name": "Electronic",
"description": "Section containing the parameters related to the electronic structure.",
@@ -5811,46 +6106,18 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "smearing",
- "sub_section": "/packages/0/section_definitions/28"
+ "sub_section": "/packages/0/section_definitions/29"
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 30,
+ "m_parent_index": 31,
"m_parent_sub_section": "section_definitions",
"name": "Method",
"description": "Section containing the various parameters that define the theory and the approximations (convergence, thresholds, etc.) behind the calculation.",
"base_sections": [
- "/packages/48/section_definitions/0"
- ],
- "extending_sections": [
- "/packages/19/section_definitions/4",
- "/packages/21/section_definitions/4",
- "/packages/22/section_definitions/50",
- "/packages/24/section_definitions/26",
- "/packages/26/section_definitions/20",
- "/packages/16/section_definitions/3",
- "/packages/27/section_definitions/2",
- "/packages/28/section_definitions/5",
- "/packages/29/section_definitions/19",
- "/packages/30/section_definitions/22",
- "/packages/31/section_definitions/6",
- "/packages/32/section_definitions/29",
- "/packages/33/section_definitions/2",
- "/packages/34/section_definitions/1",
- "/packages/35/section_definitions/8",
- "/packages/39/section_definitions/60",
- "/packages/40/section_definitions/4",
- "/packages/41/section_definitions/7",
- "/packages/42/section_definitions/10",
- "/packages/44/section_definitions/2",
- "/packages/46/section_definitions/6",
- "/packages/47/section_definitions/15",
- "/packages/18/section_definitions/5",
- "/packages/45/section_definitions/6",
- "/packages/43/section_definitions/5",
- "/packages/36/section_definitions/4"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -5872,11 +6139,11 @@ window.nomadArtifacts = {
"name": "starting_method_ref",
"description": "Links the current section method to a section method containing the starting\nparameters.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/0/section_definitions/30"
+ "type_data": "/packages/0/section_definitions/31"
},
"shape": []
},
@@ -5887,11 +6154,11 @@ window.nomadArtifacts = {
"name": "core_method_ref",
"description": "Links the current section method to a section method containing the core settings.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/0/section_definitions/30"
+ "type_data": "/packages/0/section_definitions/31"
},
"shape": []
},
@@ -5914,11 +6181,11 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/0/section_definitions/30"
+ "type_data": "/packages/0/section_definitions/31"
},
"shape": [
"n_references"
@@ -5953,35 +6220,35 @@ window.nomadArtifacts = {
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "gw",
- "sub_section": "/packages/0/section_definitions/19"
+ "sub_section": "/packages/0/section_definitions/20"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
"name": "bse",
- "sub_section": "/packages/0/section_definitions/21"
+ "sub_section": "/packages/0/section_definitions/22"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
"name": "dmft",
- "sub_section": "/packages/0/section_definitions/22"
+ "sub_section": "/packages/0/section_definitions/23"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
"name": "tb",
- "sub_section": "/packages/0/section_definitions/24"
+ "sub_section": "/packages/0/section_definitions/25"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "force_field",
- "sub_section": "/packages/0/section_definitions/27"
+ "sub_section": "/packages/0/section_definitions/28"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -5995,7 +6262,7 @@ window.nomadArtifacts = {
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
"name": "electronic",
- "sub_section": "/packages/0/section_definitions/29"
+ "sub_section": "/packages/0/section_definitions/30"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -6050,7 +6317,7 @@ window.nomadArtifacts = {
"m_parent_index": 15,
"m_parent_sub_section": "sub_sections",
"name": "core_hole",
- "sub_section": "/packages/0/section_definitions/20",
+ "sub_section": "/packages/0/section_definitions/21",
"repeats": true
}
]
@@ -6400,9 +6667,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Symmetry",
"description": "Section containing information about the symmetry properties of the atomic system.",
- "extending_sections": [
- "/packages/18/section_definitions/7"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -6777,26 +7041,7 @@ window.nomadArtifacts = {
"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.",
"base_sections": [
- "/packages/48/section_definitions/0"
- ],
- "extending_sections": [
- "/packages/19/section_definitions/5",
- "/packages/22/section_definitions/47",
- "/packages/26/section_definitions/21",
- "/packages/16/section_definitions/0",
- "/packages/27/section_definitions/5",
- "/packages/29/section_definitions/15",
- "/packages/30/section_definitions/24",
- "/packages/31/section_definitions/4",
- "/packages/32/section_definitions/24",
- "/packages/35/section_definitions/11",
- "/packages/39/section_definitions/56",
- "/packages/40/section_definitions/1",
- "/packages/41/section_definitions/6",
- "/packages/42/section_definitions/12",
- "/packages/44/section_definitions/8",
- "/packages/46/section_definitions/5",
- "/packages/18/section_definitions/6"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -6866,7 +7111,7 @@ window.nomadArtifacts = {
"name": "sub_system_ref",
"description": "Links the current section system to a sub system.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -6881,7 +7126,7 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -6947,7 +7192,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "atoms",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/1"
},
@@ -6973,7 +7218,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "prototype",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/3",
"repeats": true
@@ -6984,7 +7229,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "springer_material",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/4",
"repeats": true
@@ -6995,7 +7240,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "symmetry",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/1/section_definitions/2",
"repeats": true
@@ -7329,13 +7574,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Energy",
"description": "Section containing all energy types and contributions.",
- "extending_sections": [
- "/packages/21/section_definitions/1",
- "/packages/27/section_definitions/7",
- "/packages/28/section_definitions/6",
- "/packages/39/section_definitions/59",
- "/packages/41/section_definitions/10"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -7458,7 +7696,7 @@ window.nomadArtifacts = {
"name": "total",
"description": "Contains the value and information regarding the total energy of the system.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/2/section_definitions/4"
},
@@ -7716,9 +7954,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Forces",
"description": "Section containing all forces types and contributions.",
- "extending_sections": [
- "/packages/21/section_definitions/2"
- ],
"sub_sections": [
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -7902,9 +8137,6 @@ window.nomadArtifacts = {
"base_sections": [
"/packages/2/section_definitions/0"
],
- "extending_sections": [
- "/packages/28/section_definitions/7"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -8100,14 +8332,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "BandEnergies",
"description": "This section describes the eigenvalue spectrum for a set of kpoints given by band_energies_kpoints.",
- "extending_sections": [
- "/packages/21/section_definitions/0",
- "/packages/27/section_definitions/4",
- "/packages/32/section_definitions/28",
- "/packages/42/section_definitions/15",
- "/packages/44/section_definitions/4",
- "/packages/18/section_definitions/10"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -8402,11 +8626,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"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/22/section_definitions/53",
- "/packages/30/section_definitions/21",
- "/packages/39/section_definitions/63"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -8549,9 +8768,6 @@ window.nomadArtifacts = {
"base_sections": [
"/packages/2/section_definitions/1"
],
- "extending_sections": [
- "/packages/30/section_definitions/20"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -9259,6 +9475,18 @@ window.nomadArtifacts = {
"n_z"
],
"unit": "1 / meter ** 3"
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "value_hdf5",
+ "description": "Specifies the HDF5 file and the path to the value in the file .",
+ "type": {
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._HDF5Reference"
+ },
+ "shape": []
}
]
},
@@ -9578,9 +9806,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "VibrationalFrequencies",
"description": "Section containing results related to vibrational frequencies.",
- "extending_sections": [
- "/packages/27/section_definitions/9"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -9681,10 +9906,7 @@ window.nomadArtifacts = {
"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.",
"base_sections": [
- "/packages/48/section_definitions/0"
- ],
- "extending_sections": [
- "/packages/31/section_definitions/8"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -9694,7 +9916,7 @@ window.nomadArtifacts = {
"name": "system_ref",
"description": "Links the calculation to a section system.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -9709,11 +9931,11 @@ window.nomadArtifacts = {
"name": "method_ref",
"description": "Links the calculation to a section method.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/0/section_definitions/30"
+ "type_data": "/packages/0/section_definitions/31"
},
"shape": []
},
@@ -9724,7 +9946,7 @@ window.nomadArtifacts = {
"name": "starting_calculation_ref",
"description": "Links the current section calculation to the starting calculation.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -9751,7 +9973,7 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -9918,7 +10140,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "energy",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/2/section_definitions/5"
},
@@ -10066,21 +10288,6 @@ window.nomadArtifacts = {
"description": "Every scf_iteration section represents a self-consistent field (SCF) iteration, and gives detailed information on the SCF procedure of the specified quantities.",
"base_sections": [
"/packages/2/section_definitions/32"
- ],
- "extending_sections": [
- "/packages/16/section_definitions/1",
- "/packages/27/section_definitions/3",
- "/packages/29/section_definitions/18",
- "/packages/30/section_definitions/19",
- "/packages/31/section_definitions/5",
- "/packages/32/section_definitions/27",
- "/packages/39/section_definitions/64",
- "/packages/42/section_definitions/14",
- "/packages/44/section_definitions/3",
- "/packages/46/section_definitions/4",
- "/packages/18/section_definitions/9",
- "/packages/45/section_definitions/7",
- "/packages/43/section_definitions/10"
]
},
{
@@ -10092,30 +10299,6 @@ window.nomadArtifacts = {
"base_sections": [
"/packages/2/section_definitions/32"
],
- "extending_sections": [
- "/packages/19/section_definitions/6",
- "/packages/22/section_definitions/49",
- "/packages/24/section_definitions/27",
- "/packages/26/section_definitions/22",
- "/packages/27/section_definitions/8",
- "/packages/28/section_definitions/8",
- "/packages/29/section_definitions/14",
- "/packages/30/section_definitions/18",
- "/packages/32/section_definitions/25",
- "/packages/33/section_definitions/1",
- "/packages/34/section_definitions/0",
- "/packages/35/section_definitions/9",
- "/packages/37/section_definitions/0",
- "/packages/39/section_definitions/58",
- "/packages/17/section_definitions/0",
- "/packages/40/section_definitions/7",
- "/packages/41/section_definitions/9",
- "/packages/42/section_definitions/8",
- "/packages/44/section_definitions/6",
- "/packages/47/section_definitions/6",
- "/packages/18/section_definitions/3",
- "/packages/36/section_definitions/6"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -10208,12 +10391,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Program",
"description": "Contains the specifications of the program.",
- "extending_sections": [
- "/packages/27/section_definitions/6",
- "/packages/47/section_definitions/2",
- "/packages/43/section_definitions/6",
- "/packages/36/section_definitions/7"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -10409,33 +10586,7 @@ window.nomadArtifacts = {
"name": "Run",
"description": "Every section run represents a single call of a program.",
"base_sections": [
- "/packages/48/section_definitions/0"
- ],
- "extending_sections": [
- "/packages/20/section_definitions/2",
- "/packages/19/section_definitions/3",
- "/packages/22/section_definitions/46",
- "/packages/23/section_definitions/1015",
- "/packages/24/section_definitions/23",
- "/packages/25/section_definitions/330",
- "/packages/26/section_definitions/19",
- "/packages/16/section_definitions/2",
- "/packages/29/section_definitions/20",
- "/packages/30/section_definitions/23",
- "/packages/31/section_definitions/3",
- "/packages/32/section_definitions/26",
- "/packages/35/section_definitions/7",
- "/packages/37/section_definitions/1",
- "/packages/38/section_definitions/0",
- "/packages/39/section_definitions/55",
- "/packages/40/section_definitions/0",
- "/packages/41/section_definitions/8",
- "/packages/42/section_definitions/9",
- "/packages/44/section_definitions/7",
- "/packages/46/section_definitions/3",
- "/packages/47/section_definitions/3",
- "/packages/18/section_definitions/4",
- "/packages/45/section_definitions/8"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -10481,7 +10632,7 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -10508,7 +10659,7 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -10546,7 +10697,7 @@ window.nomadArtifacts = {
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/0/section_definitions/30",
+ "sub_section": "/packages/0/section_definitions/31",
"repeats": true
},
{
@@ -11558,7 +11709,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "species",
- "sub_section": "/packages/55/section_definitions/0",
+ "sub_section": "/packages/23/section_definitions/0",
"repeats": true
},
{
@@ -13791,7 +13942,7 @@ window.nomadArtifacts = {
]
},
"name": "type",
- "description": "GW Hedin's self-consistency cycle:\n\n| Name | Description | Reference |\n\n| --------- | -------------------------------- | --------------------- |\n\n| `\"G0W0\"` | single-shot | - |\n\n| `\"scGW\"` | self-consistent GW | PRB 88, 075105 (2013) |\n\n| `\"scGW0\"` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) |\n\n| `\"scG0W\"` | self-consistent W with fixed G0 | - |\n\n| `\"ev-scGW\"` | eigenvalues self-consistent GW | PRB 34, 5390 (1986) |\n\n| `\"qp-scGW\"` | quasiparticle self-consistent GW | PRL 96, 226402 (2006) |",
+ "description": "GW Hedin's self-consistency cycle:\n\n| Name | Description | Reference |\n\n| --------- | -------------------------------- | --------------------- |\n\n| `\"G0W0\"` | single-shot | PRB 74, 035101 (2006) |\n\n| `\"scGW\"` | self-consistent G and W | PRB 75, 235102 (2007) |\n\n| `\"scGW0\"` | self-consistent G with fixed W0 | PRB 54, 8411 (1996) |\n\n| `\"scG0W\"` | self-consistent W with fixed G0 | - |\n\n| `\"ev-scGW0\"` | eigenvalues self-consistent G with fixed W0 | PRB 34, 5390 (1986) |\n\n| `\"ev-scGW\"` | eigenvalues self-consistent G and W | PRB 74, 045102 (2006) |\n\n| `\"qp-scGW0\"` | quasiparticle self-consistent G with fixed W0 | PRL 99, 115109 (2007) |\n\n| `\"qp-scGW\"` | quasiparticle self-consistent G and W | PRL 96, 226402 (2006) |",
"type": {
"type_kind": "Enum",
"type_data": [
@@ -13799,7 +13950,9 @@ window.nomadArtifacts = {
"scGW",
"scGW0",
"scG0W",
+ "ev-scGW0",
"ev-scGW",
+ "qp-scGW0",
"qp-scGW"
]
},
@@ -14829,7 +14982,7 @@ window.nomadArtifacts = {
"description": "Specific heat capacity values at constant volume.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/15/quantities/5"
+ "type_data": "/packages/21/section_definitions/15/quantities/5"
},
"shape": []
},
@@ -14841,7 +14994,7 @@ window.nomadArtifacts = {
"description": "The temperatures at which heat capacities are calculated.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/15/quantities/1"
+ "type_data": "/packages/21/section_definitions/15/quantities/1"
}
}
]
@@ -14861,7 +15014,7 @@ window.nomadArtifacts = {
"description": "The Helmholtz free energies per atom at constant volume.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/15/quantities/7"
+ "type_data": "/packages/21/section_definitions/15/quantities/7"
},
"shape": []
},
@@ -14873,7 +15026,7 @@ window.nomadArtifacts = {
"description": "The temperatures at which Helmholtz free energies are calculated.",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/15/quantities/1"
+ "type_data": "/packages/21/section_definitions/15/quantities/1"
}
}
]
@@ -14960,7 +15113,7 @@ window.nomadArtifacts = {
"name": "volumes",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/7/quantities/1"
+ "type_data": "/packages/21/section_definitions/7/quantities/1"
}
},
{
@@ -14970,7 +15123,7 @@ window.nomadArtifacts = {
"name": "energies_raw",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/7/quantities/2"
+ "type_data": "/packages/21/section_definitions/7/quantities/2"
}
},
{
@@ -14980,7 +15133,7 @@ window.nomadArtifacts = {
"name": "energies_fit",
"type": {
"type_kind": "quantity_reference",
- "type_data": "/packages/53/section_definitions/6/quantities/1"
+ "type_data": "/packages/21/section_definitions/6/quantities/1"
}
}
]
@@ -15117,7 +15270,7 @@ window.nomadArtifacts = {
"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/53/section_definitions/9/quantities/10"
+ "type_data": "/packages/21/section_definitions/9/quantities/10"
}
},
{
@@ -53172,10 +53325,10 @@ window.nomadArtifacts = {
"label": "Perovskite Solar Cell",
"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.",
"categories": [
- "/packages/48/category_definitions/4"
+ "/packages/16/category_definitions/4"
],
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"sub_sections": [
{
@@ -53306,7 +53459,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "ElnYamlConverter",
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -53341,7 +53494,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "NexusDataConverter",
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -53652,7 +53805,7 @@ window.nomadArtifacts = {
"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/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -53757,11 +53910,11 @@ window.nomadArtifacts = {
"label": "Basic ELN",
"description": "The most basic ELN to instantiate.",
"categories": [
- "/packages/48/category_definitions/2"
+ "/packages/16/category_definitions/2"
],
"base_sections": [
"/packages/8/section_definitions/1",
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -54101,7 +54254,7 @@ window.nomadArtifacts = {
"name": "Component",
"description": "A section for describing a component and its role in an ensemble.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -54567,7 +54720,7 @@ window.nomadArtifacts = {
"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/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -54670,7 +54823,7 @@ window.nomadArtifacts = {
"name": "PublicationReference",
"description": "A ELN base section that can be used for references.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -54803,7 +54956,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SolarCellDefinition",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -54888,7 +55041,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SolarCellLayer",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -54975,7 +55128,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SolarCellBaseSectionWithOptoelectronicProperties",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -55009,7 +55162,7 @@ window.nomadArtifacts = {
"label_quantity": "cell_name"
},
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -55374,7 +55527,7 @@ window.nomadArtifacts = {
},
"name": "SolarCellEQE",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -55727,13 +55880,13 @@ window.nomadArtifacts = {
"name": "Chemical",
"description": "A chemical available in the lab.",
"categories": [
- "/packages/48/category_definitions/3"
+ "/packages/16/category_definitions/3"
],
"more": {
"label_quantity": "formula"
},
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -56007,10 +56160,10 @@ window.nomadArtifacts = {
"name": "Instrument",
"description": "An instrument available in the lab.",
"categories": [
- "/packages/48/category_definitions/3"
+ "/packages/16/category_definitions/3"
],
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -56114,7 +56267,7 @@ window.nomadArtifacts = {
"name": "Process",
"description": "Any physical process applied to the sample.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -56748,7 +56901,7 @@ window.nomadArtifacts = {
"name": "Measurement",
"description": "Any measurement performed on the sample.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -57701,10 +57854,10 @@ window.nomadArtifacts = {
"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.",
"categories": [
- "/packages/48/category_definitions/3"
+ "/packages/16/category_definitions/3"
],
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -57905,7 +58058,7 @@ window.nomadArtifacts = {
"name": "Downloads",
"description": "Allows you to upload a very small file that will add very large files to your upload. Imagine there are large file resources in the internet (e.g. on a data sharing service)\nthat you need to add to your upload. This way you do not need to download those large\nfiles first, just to upload them to NOMAD.\n\nWhen this section is processed, it will download files from given URLs, add\nthem to the upload, and trigger processing for given mainfiles.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -58470,7 +58623,7 @@ window.nomadArtifacts = {
"name": "nomad_data_schema",
"type": {
"type_kind": "reference",
- "type_data": "/packages/56/section_definitions/3"
+ "type_data": "/packages/24/section_definitions/3"
}
}
],
@@ -58553,10 +58706,10 @@ window.nomadArtifacts = {
"name": "LabfolderProject",
"label": "Labfolder Project Import",
"categories": [
- "/packages/48/category_definitions/1"
+ "/packages/16/category_definitions/1"
],
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -58773,7 +58926,7 @@ window.nomadArtifacts = {
"name": "HallData",
"description": "A parser for hall measurement data",
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -58805,7 +58958,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "measurements",
- "sub_section": "/packages/51/section_definitions/3",
+ "sub_section": "/packages/19/section_definitions/3",
"repeats": true
}
]
@@ -58817,7 +58970,7 @@ window.nomadArtifacts = {
"name": "HallInstrument",
"description": "Representation of an instrument",
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -58849,7 +59002,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "instrument",
- "sub_section": "/packages/50/section_definitions/12"
+ "sub_section": "/packages/18/section_definitions/12"
}
]
}
@@ -60481,7 +60634,7 @@ window.nomadArtifacts = {
},
"name": "optimade",
"description": "Metadata used for the optimade API.",
- "sub_section": "/packages/55/section_definitions/1"
+ "sub_section": "/packages/23/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -60532,7 +60685,7 @@ window.nomadArtifacts = {
"name": "EntryArchive",
"label": "Entry",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -60583,7 +60736,7 @@ window.nomadArtifacts = {
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "data",
- "sub_section": "/packages/48/section_definitions/1"
+ "sub_section": "/packages/16/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -60591,9 +60744,9 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "workflow",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
- "sub_section": "/packages/53/section_definitions/34",
+ "sub_section": "/packages/21/section_definitions/34",
"repeats": true
},
{
@@ -60601,7 +60754,7 @@ window.nomadArtifacts = {
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
"name": "workflow2",
- "sub_section": "/packages/54/section_definitions/3"
+ "sub_section": "/packages/22/section_definitions/3"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
@@ -60614,7 +60767,7 @@ window.nomadArtifacts = {
},
"name": "metadata",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/14/section_definitions/5"
},
@@ -60629,7 +60782,7 @@ window.nomadArtifacts = {
},
"name": "results",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"sub_section": "/packages/5/section_definitions/59"
},
@@ -60646,7 +60799,7 @@ window.nomadArtifacts = {
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
"name": "definitions",
- "sub_section": "/packages/56/section_definitions/4"
+ "sub_section": "/packages/24/section_definitions/4"
}
]
}
@@ -60702,7 +60855,7 @@ window.nomadArtifacts = {
"name": "TableRow",
"description": "Represents the data in one row of a table.",
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -60725,7 +60878,7 @@ window.nomadArtifacts = {
"name": "Table",
"description": "Represents a table with many rows.",
"base_sections": [
- "/packages/48/section_definitions/1"
+ "/packages/16/section_definitions/1"
],
"quantities": [
{
@@ -60750,7 +60903,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "TableData",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -60780,164874 +60933,953 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Package",
"m_parent_index": 16,
"m_parent_sub_section": "packages",
- "name": "electronicparsers.crystal.metainfo.crystal",
+ "name": "nomad.datamodel.data",
"section_definitions": [
{
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 0,
"m_parent_sub_section": "section_definitions",
- "name": "System",
+ "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/1/section_definitions/6"
- ],
- "extends_base_section": true,
+ "/packages/16/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": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_family",
- "description": "Crystal family.",
+ "m_annotations": {
+ "elasticsearch": [
+ "viewers.name",
+ "viewers.name.text",
+ "viewers.name__suggestion"
+ ]
+ },
+ "name": "name",
"type": {
"type_kind": "python",
"type_data": "str"
},
- "shape": []
+ "virtual": true
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_class",
- "description": "Crystal class.",
+ "name": "first_name",
+ "description": "The users first name (including all other given names)",
"type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._Capitalized"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_spacegroup",
- "description": "Crystal spacegroup string resembling Hermann\u2013Mauguin notation.",
+ "name": "last_name",
+ "description": "The users last name",
"type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._Capitalized"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_dimensionality",
- "description": "System dimensionality.",
+ "name": "email",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_symmops",
- "description": "Number of symmetry operators.",
+ "name": "affiliation",
+ "description": "The name of the company and institutes the user identifies with",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "affiliation_address",
+ "description": "The address of the given affiliation",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
+ "m_parent_index": 3,
"m_parent_sub_section": "section_definitions",
- "name": "ScfIteration",
+ "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/2/section_definitions/33"
+ "/packages/16/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_crystal_scf_ee",
- "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL E-E\n4.6595142576204E+01",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "m_annotations": {
+ "elasticsearch": [
+ "viewers.user_id"
+ ]
},
- "shape": []
+ "name": "user_id",
+ "description": "The unique, persistent keycloak UUID",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_scf_en_ne",
- "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL E-N + N-E\n-5.2283101954878E+02",
+ "name": "username",
+ "description": "The unique, persistent, user chosen username",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_scf_nn",
- "description": "+++ ENERGIES IN A.U. +++. ::: TOTAL N-N\n-7.3084276676762E+01",
+ "name": "created",
+ "description": "The time the account was created",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "custom",
+ "type_data": "nomad.metainfo.metainfo._Datetime"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_scf_virial_coefficient",
- "description": "+++ ENERGIES IN A.U. +++. ::: VIRIAL COEFFICIENT\n9.9998501747632E-01",
+ "name": "repo_user_id",
+ "description": "Optional, legacy user id from the old NOMAD CoE repository.",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "quantities",
+ "name": "is_admin",
+ "description": "Bool that indicated, iff the user the use admin user",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
},
- "shape": []
+ "virtual": true
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "quantities",
+ "name": "is_oasis_admin",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ },
+ "default": false
}
]
+ }
+ ],
+ "category_definitions": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "category_definitions",
+ "name": "EntryDataCategory"
},
{
- "m_def": "nomad.metainfo.metainfo.Section",
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 1,
+ "m_parent_sub_section": "category_definitions",
+ "name": "ElnIntegrationCategory",
+ "label": "Third-party ELN Integration",
+ "categories": [
+ "/packages/16/category_definitions/0"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
"m_parent_index": 2,
+ "m_parent_sub_section": "category_definitions",
+ "name": "BasicElnCategory",
+ "label": "Basic ELN",
+ "categories": [
+ "/packages/16/category_definitions/0"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "category_definitions",
+ "name": "ElnExampleCategory",
+ "label": "Example ELNs",
+ "categories": [
+ "/packages/16/category_definitions/0"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "category_definitions",
+ "name": "UseCaseElnCategory",
+ "label": "Use-cases",
+ "categories": [
+ "/packages/16/category_definitions/0"
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Category",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "category_definitions",
+ "name": "WorkflowsElnCategory",
+ "label": "Workflows",
+ "categories": [
+ "/packages/16/category_definitions/0"
+ ]
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Package",
+ "m_parent_index": 17,
+ "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": 18,
+ "m_parent_sub_section": "packages",
+ "name": "nomad.datamodel.metainfo.eln.ikz_hall.hall_instrument",
+ "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,
+ "name": "MeasurementStateMachine",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_run_title",
- "description": "Title of the runcry(14) task.",
+ "name": "use_instruments",
+ "description": "Do you have instruments connected to the computer? True for measurement setups and false for office computers.",
"type": {
"type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_datetime",
- "description": "Temporary type for storing date and time, in locale-dependent format.",
+ "name": "system_model",
+ "description": "What is the Model number of your used Hall Measurement system? 0=[75XX-LVWR(-HS)] 1=[75XX-LVWR-SWT(-HS), 77XX-LVWR] 2=[75XX-HVWR(-HS), 77XX-HVWR] 3=[76XX] 4=[95XX-LVWR(-HS)] 5=[95XX-LVWR-SWT(-HS), 97XX-LVWR] 6=[95XX-HVWR(-HS), 97XX-HVWR] 7=[77XXA] 8=[97XXA]",
"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_crystal_executable_path",
- "description": "Crystal executable filepath.",
+ "name": "wiring",
+ "description": "What is the wiring setup,either 0=[van der Pauw] or 1=[Hall Bar]?",
"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_crystal_hostname",
- "description": "Hostname where Crystal was run.",
+ "name": "reconfirm_ammeter_removal",
+ "description": "Is the safety question on for Amperemeter removal above 2mA?",
"type": {
"type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_input_path",
- "description": "Input file name.",
+ "name": "electrometer",
+ "description": "If there is a control electrometer installed, which one is it? 0=[Keithley 6512] 1=[Keithley 6514]",
"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_crystal_os",
- "description": "String describing the operating system where Crystal was run.",
+ "name": "control_electrometer",
+ "description": "Is a control electrometer installed in the setup?",
"type": {
"type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_output",
- "description": "Output file name.",
+ "name": "numberofsamples",
+ "description": "How many samples are measured at the same time? Only applicable for certain Systems. Options: 1, 2 or 4",
"type": {
"type_kind": "python",
- "type_data": "str"
- },
- "shape": []
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_tmpdir",
- "description": "Temporary directory.",
+ "name": "voltmeter",
+ "description": "Which voltmeter is used in your setup? 0=[Keithley 2000] 1=[Keithley 2182] 2=[Keithley 182]",
"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_crystal_user",
- "description": "Username: who ran Crystal.",
+ "name": "currentmeter",
+ "description": "Which amperemeter is used in your setup? 0=[Keithley 6485] 1=[Keithley 485/6/7]",
"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_crystal_distribution",
- "description": "Distribution describer.",
+ "name": "current_source",
+ "description": "Which current source is used in your setup? 0=[Keithley 220] 1=[Keithley 6220]",
"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_crystal_version_minor",
- "description": "Minor version number of Crystal.",
+ "name": "ac_hall",
+ "description": "Does your setup use AC Hall measurements.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 11,
+ "m_parent_sub_section": "quantities",
+ "name": "ac_hall_type",
+ "description": "If your setup uses AC Hall measurements, does it use 0=[AC Current only] or 1=[AC Field and Current]?",
"type": {
"type_kind": "python",
"type_data": "str"
- },
- "shape": []
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 12,
+ "m_parent_sub_section": "quantities",
+ "name": "contact_blasting",
+ "description": "Is the contact blasting option turned on? Only for Keithley 2400 at IEEE address 24.",
+ "type": {
+ "type_kind": "python",
+ "type_data": "bool"
+ }
}
]
},
{
"m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
+ "m_parent_index": 1,
"m_parent_sub_section": "section_definitions",
- "name": "Method",
- "base_sections": [
- "/packages/0/section_definitions/30"
- ],
- "extends_base_section": true,
+ "name": "Keithley7001",
+ "description": "Representation of an instrument",
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_convergence_deltap",
- "description": "Convergence seettings, on power of 10 (e.g. CONVERGENCE ON DELTAP 10**-16)",
+ "name": "resting_state",
+ "description": "Are all relays in the switch matrix 0=[closed (defalut)] or 1=[open] in resting state?",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley6485",
+ "description": "Representation of an instrument",
+ "quantities": [
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "reading_rate",
+ "description": "What is the reading rate of the current meter? 0=[Slow (default)] 1=[Medium] 2=[Fast]",
+ "type": {
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_weight_f",
- "description": "WEIGHT OF F(I) IN F(I+1)",
+ "name": "median_filter",
+ "description": "Is a median filter turned on? False=[off (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_coulomb_bipolar_buffer",
- "description": "COULOMB BIPOLAR BUFFER SET TO x Mb",
+ "name": "median_filter_rank",
+ "description": "If the median filter is turned on, what is its rank? Value must be between 1 and 5.",
"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_crystal_eigenvectors_disk_space_ftn",
- "description": "DISK SPACE FOR EIGENVECTORS (FTN 10) 351575 REALS",
+ "name": "digital_filter",
+ "description": "Is a digitial filter turned on? False=[off (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_eigenvectors_disk_space_reals",
- "description": "DISK SPACE FOR EIGENVECTORS (FTN 10) 351575 REALS",
+ "name": "digital_filter_type",
+ "description": "If the digital filter is turned on, what is its mode? 0=[Repeat] 1=[Moving]",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_exchange_bipolar_buffer",
- "description": "EXCHANGE BIPOLAR BUFFER SET TO x Mb",
+ "name": "digital_filter_count",
+ "description": "If the digital filter is turned on, what is its count? Value must be between 1 and 100.",
"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_crystal_fock_ks_matrix_mixing",
- "description": "FOCK/KS MATRIX MIXING SET TO x %",
+ "name": "advanced_filter",
+ "description": "If the digital filter is turned on, do you use and advanced filter? False=[off (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
"m_parent_index": 7,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_input_tcpu",
- "description": "TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.01",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_crystal_input_telapse",
- "description": "TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INPUT TELAPSE 0.01 TCPU 0.01",
+ "name": "noise_window",
+ "description": "What is the cut off noise window in % of the full scale for the advanced filter? Value must be between 0 and 105.",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": []
- },
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 3,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley220",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_irr_f",
- "description": "MATRIX SIZE: P(G) 31533, F(G) 5204, P(G) IRR 1802, F(G) IRR 964",
+ "name": "compliance_voltage",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 4,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley2000",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_irr_p",
- "description": "MATRIX SIZE: P(G) 31533, F(G) 5204, P(G) IRR 1802, F(G) IRR 964",
+ "name": "reading_rate",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_is1",
- "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE 48;G SPACE 48.\n(mentioned after the basis set)",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_is2",
- "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE 48;G SPACE 48.\n(mentioned after the basis set)",
+ "name": "digital_filter_type",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_is3",
- "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE 48;G SPACE 48.\n(mentioned after the basis set)",
+ "name": "digital_filter_count",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 5,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley2182",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_k_points_gilat",
- "description": "NUMBER OF K POINTS(GILAT NET) 145",
+ "name": "line_synchronization",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_k_points_ibz",
- "description": "NUMBER OF K POINTS IN THE IBZ 145",
+ "name": "reading_rate",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_k_pts_monk_net",
- "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE 48;G SPACE 48.\n(mentioned after the basis set)",
+ "name": "analog_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_matrix_size_f",
- "description": "MATRIX SIZE: P(G) 31533, F(G) 5204, P(G) IRR 1802, F(G) IRR 964",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_matrix_size_p",
- "description": "MATRIX SIZE: P(G) 31533, F(G) 5204, P(G) IRR 1802, F(G) IRR 964",
+ "name": "digital_filter_type",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_max_g_vector_index",
- "description": "MAX G-VECTOR INDEX FOR 1- AND 2-ELECTRON INTEGRALS 247",
+ "name": "digital_filter_window",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_max_scf_cycles",
- "description": "MAX NUMBER OF SCF CYCLES",
+ "name": "digital_filter_count",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 6,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley182",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_atoms",
- "description": "N. OF ATOMS PER CELL",
+ "name": "integration_time",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_core_electrons",
- "description": "CORE ELECTRONS PER CELL",
+ "name": "analog_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_electrons",
- "description": "N. OF ELECTRONS PER CELL",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 7,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley2700",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_orbitals",
- "description": "NUMBER OF AO (Atomic orbitals)",
+ "name": "line_synchronization",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_shells",
- "description": "NUMBER OF SHELLS",
+ "name": "reading_rate",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_n_symmops",
- "description": "N. OF SYMMETRY OPERATORS",
+ "name": "digital_filter",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_pole_order",
- "description": "POLE ORDER IN MONO ZONE",
+ "name": "digital_filter_type",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_shrink_gilat",
- "description": "SHRINKING FACTOR(GILAT NET) 16",
+ "name": "digital_filter_window",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "int"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_shrink_value1",
- "description": "Temporary storage.",
+ "name": "digital_filter_count",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 8,
+ "m_parent_sub_section": "section_definitions",
+ "name": "Keithley2400",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_shrink_value2",
- "description": "Temporary storage.",
+ "name": "compliance_voltage",
+ "description": "FILL THE DESCRIPTION",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
+ "type_kind": "python",
+ "type_data": "int"
+ }
+ }
+ ]
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Section",
+ "m_parent_index": 9,
+ "m_parent_sub_section": "section_definitions",
+ "name": "FieldController",
+ "description": "Representation of an instrument",
+ "quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
+ "m_parent_index": 0,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_shrink_value3",
- "description": "Temporary storage.",
+ "name": "gaussmeter",
+ "description": "Which gaussmeter is used in your setup? 0=[LS450] 1=[LS475] 2=[LS736]",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
+ "m_parent_index": 1,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_shrink",
- "description": "SHRINK. FACT.(MONKH.) 16 16 16",
+ "name": "use_ls475_built_in_pi_controller",
+ "description": "If you use LS475, do you also use the built-in PI Control? True=[yes (default)]",
"type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- 3
- ]
+ "type_kind": "python",
+ "type_data": "bool"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
+ "m_parent_index": 2,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_symmetry_adaption",
- "description": "SYMMETRY ADAPTION OF THE BLOCH FUNCTIONS ENABLED",
+ "name": "setpoint_ramping",
+ "description": "If you use LS475 with the built-in PI Control, do you use setpoint ramping? False=[no (default)]",
"type": {
"type_kind": "python",
"type_data": "bool"
- },
- "shape": []
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
+ "m_parent_index": 3,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_symmops_g",
- "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE 48;G SPACE 48.\n(mentioned after the basis set)",
+ "name": "ramp_rate",
+ "description": "If you use LS475 with the built-in PI Control and setpoint ramping, what is the ramp rate in gauss/s (default = 500 gauss/s).",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_data": "float64"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
+ "m_parent_index": 4,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_symmops_k",
- "description": "CAPPA:IS1 16;IS2 16;IS3 16; K PTS MONK NET 145; SYMMOPS:K SPACE 48;G SPACE 48.\n(mentioned after the basis set)",
+ "name": "field_p",
+ "description": "What is the loop gain P in the loop control (PID) of the field? (default=1)",
"type": {
"type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
+ "type_data": "float64"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
+ "m_parent_index": 5,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_tol_coulomb_overlap",
- "description": "COULOMB OVERLAP TOL (T1) 10** -6. (Tolerance T1, power of 10)",
+ "name": "field_i",
+ "description": "What is the reciprocal loop reset time I in the loop control (PID) of the field? (default=25)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": []
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
+ "m_parent_index": 6,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_tol_coulomb_penetration",
- "description": "COULOMB PENETRATION TOL (T2) 10** -6. (Tolerance T2, power of 10)",
+ "name": "field_d",
+ "description": "What is the loop rate time D in the loop control (PID) of the field? (default=0)",
"type": {
"type_kind": "numpy",
"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_crystal_tol_exchange_overlap",
- "description": "EXCHANGE OVERLAP TOL (T3) 10** -6. (Tolerance T3, power of 10)",
+ "name": "power_supply",
+ "description": "Which power supply is used in your setup? 0=[642,643, or 662 (Max. 70 Amp)] 1=[665 (Max. 100 Amp)] 2=[648 or 668 (Max. 135 Amp)] 3=[647 (Max. 72 Amp Must be controlled via EXT input terminal)]",
"type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
+ "type_kind": "python",
+ "type_data": "str"
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
+ "m_parent_index": 8,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_tol_pseudo_overlap_f",
- "description": "EXCHANGE PSEUDO OVP (F(G)) (T4) 10** -6. (Tolerance T4, power of 10)",
+ "name": "settle_band",
+ "description": "What is the set settle band in gauss [G]? (default=2)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
- },
- "shape": []
+ }
},
{
"m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
+ "m_parent_index": 9,
"m_parent_sub_section": "quantities",
- "name": "x_crystal_tol_pseudo_overlap_p",
- "description": "EXCHANGE PSEUDO OVP (P(G)) (T5) 10** -12. (Tolerance T5, power of 10)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
- "m_parent_sub_section": "quantities",
- "name": "x_crystal_type_of_calculation",
- "description": "The type of the calculation that was performed.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
- "m_parent_sub_section": "quantities",
- "name": "x_crystal_weight_previous",
- "description": "WEIGHT OF F(I) IN F(I+1) 30%",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
- "m_parent_sub_section": "quantities",
- "name": "x_crystal_toldee",
- "description": "TOLDEE info",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "BasisSetAtomCentered",
- "base_sections": [
- "/packages/0/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_crystal_section_shell",
- "sub_section": "/packages/16/section_definitions/5",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "x_crystal_section_shell",
- "description": "Shell contains a number of orbitals.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_crystal_shell_range",
- "description": "The range of orbitals",
- "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_crystal_shell_type",
- "description": "Shell type: S / P / SP / D / F / G.",
- "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_crystal_shell_coefficients",
- "description": "Contraction coefficients in this order: exponent, S, P, D/F/G.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "n_orbitals",
- 4
- ]
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 17,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.openmx.metainfo.openmx",
- "description": "None",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "OpenmxSCC",
- "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_example_magic_value",
- "description": "The magic value from a magic source.",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 18,
- "m_parent_sub_section": "packages",
- "name": "electronicparsers.abacus.metainfo.abacus",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "x_abacus_section_parallel",
- "description": "section for run-time parallization options of ABACUS",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_abacus_nproc",
- "description": "Number of processors",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_abacus_kpar",
- "description": "Devide all processors into kpar groups, and k points will be distributed among each group.",
- "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_abacus_bndpar",
- "description": "Devide all processors into bndpar groups, and bands (only stochastic orbitals now) will be distributed among each group",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_abacus_diago_proc",
- "description": "If set to a positive number, then it specifies the number of threads used for carrying out diagonalization.",
- "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_abacus_allocation_method",
- "description": "The algorithms of dividing the H&S matrix",
- "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_abacus_allocation_nb2d",
- "description": "-",
- "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_abacus_allocation_trace_loc_row",
- "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_abacus_allocation_trace_loc_col",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_abacus_allocation_nloc",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_abacus_section_specie_basis_set",
- "description": "definition of each basis set",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_abacus_specie_basis_set_filename",
- "description": "Filename of basis set",
- "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_abacus_specie_basis_set_ln",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- "x_abacus_specie_basis_set_number_of_orbitals",
- 2
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_abacus_specie_basis_set_rmesh",
- "description": "-",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
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- "description": "ABINIT variable GET the Bethe-Salpeter RESOnant block from ...",
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- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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",
- "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": 0,
- "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.",
- "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_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_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": 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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 1,
- "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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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_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"
- },
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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/23/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/23/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/23/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/23/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_METHOD_XC_HF_MEMORY",
- "sub_section": "/packages/23/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_METHOD_XC_HF_PERIODIC",
- "sub_section": "/packages/23/section_definitions/9",
- "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_HF_SCREENING",
- "sub_section": "/packages/23/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_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].",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_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_ATOM_METHOD_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": 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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 14,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
- "description": "Type of potential",
- "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_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"
- },
- "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_PAIR_POTENTIAL_PRINT_DFTD",
- "sub_section": "/packages/23/section_definitions/13",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 15,
- "m_parent_sub_section": "section_definitions",
- "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_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/23/section_definitions/12",
- "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_VDW_POTENTIAL_PAIR_POTENTIAL",
- "sub_section": "/packages/23/section_definitions/14",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 16,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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_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": 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).",
- "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_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"
- },
- "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_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": 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_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.",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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)",
- "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_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": 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_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.",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 21,
- "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",
- "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.",
- "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_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": 0,
- "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.",
- "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_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"
- },
- "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_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": 0,
- "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.",
- "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_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"
- },
- "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_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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "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_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",
- "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_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
- "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_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
- "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",
- "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.",
- "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_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.",
- "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": 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.",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": 0,
- "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.",
- "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": 0,
- "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",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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_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_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": 0,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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/23/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/23/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/23/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/23/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/23/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/23/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/23/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": 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.",
- "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_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.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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
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- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA_HF",
- "sub_section": "/packages/23/section_definitions/30",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "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_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",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "quantities": [
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- "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.",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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].",
- "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_METHOD",
- "description": "Which method should be used to compute the MP2 energy",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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).",
- "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_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": [
- {
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- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_CPHF",
- "sub_section": "/packages/23/section_definitions/16",
- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/17",
- "repeats": true
- },
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- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_INTERACTION_POTENTIAL",
- "sub_section": "/packages/23/section_definitions/18",
- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_MP2_INFO",
- "sub_section": "/packages/23/section_definitions/19",
- "repeats": true
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- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_OPT_RI_BASIS",
- "sub_section": "/packages/23/section_definitions/20",
- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_LAPLACE",
- "sub_section": "/packages/23/section_definitions/21",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_MP2",
- "sub_section": "/packages/23/section_definitions/22",
- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_RI_RPA",
- "sub_section": "/packages/23/section_definitions/31",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_WF_CORRELATION_WFC_GPW",
- "sub_section": "/packages/23/section_definitions/32",
- "repeats": true
- }
- ]
- },
- {
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- "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": [
- {
- "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_ADIABATIC_LAMBDA",
- "description": "Defines the parameter of the adiabatic curve",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "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",
- "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_BECKE88_LR_SCALE_X",
- "description": "scales the exchange part of the 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_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": 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",
- "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_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": 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",
- "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_BECKE97_SCALE_C",
- "description": "scales the correlation part of the 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_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",
- "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": 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",
- "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_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"
- },
- "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_BECKE_ROUSSEL_SCALE_X",
- "description": "scales the exchange part of the functional",
- "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_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": 0,
- "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",
- "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_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": 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": []
- }
- ]
- },
- {
- "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": 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",
- "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_GV09_GAMMA",
- "description": "Parameter for Becke Roussel hole",
- "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_GV09_SCALE_X",
- "description": "scales the exchange part of the functional",
- "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_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": 0,
- "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",
- "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_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": 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",
- "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_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": 44,
- "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",
- "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).",
- "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_KE_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
- "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_KE_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
- "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_KE_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 45,
- "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",
- "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",
- "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_LDA_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the 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_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": 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).",
- "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_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
- "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_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
- "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_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
- "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_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_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",
- "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": 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",
- "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_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": 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",
- "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_OPTX_SECTION_PARAMETERS",
- "description": "activates the functional",
- "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_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_ATOM_METHOD_XC_XC_FUNCTIONAL_P86C_SCALE_C",
- "description": "scales the correlation part of the functional",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "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",
- "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_PBE_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the 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_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": 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",
- "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_PBE_SCALE_C",
- "description": "scales the correlation part of the 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_PBE_SCALE_X",
- "description": "scales the exchange part of the functional",
- "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_PBE_SECTION_PARAMETERS",
- "description": "activates the functional",
- "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_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_ATOM_METHOD_XC_XC_FUNCTIONAL_PW92_PARAMETRIZATION",
- "description": "Which one of parametrizations 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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 55,
- "m_parent_sub_section": "section_definitions",
- "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_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_PARAMETRIZATION",
- "description": "Which one of parametrizations 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_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_SCALE_C",
- "description": "scales the correlation part of the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TFW",
- "description": "Uses the TFW functional",
- "quantities": [
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- "m_parent_sub_section": "quantities",
- "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",
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TF",
- "description": "Uses the TF functional",
- "quantities": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS",
- "description": "Uses the TPSS functional",
- "quantities": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_TPSS_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
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- {
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN",
- "description": "Uses the VWN functional",
- "quantities": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_VWN_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XALPHA",
- "description": "Uses the XALPHA (SLATER) functional.",
- "quantities": [
- {
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- "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",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "description": "activates the functional",
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- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- {
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
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- "description": "Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).",
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- "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",
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- "type_data": "str"
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- "shape": []
- },
- {
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- "description": "activates the functional",
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- {
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- "description": "Uses the short range PBE functional",
- "quantities": [
- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
- "description": "screening parameter",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_XWPBE_SCALE_X0",
- "description": "scales the exchange part of the original hole PBE-functional",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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": []
- },
- {
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- "description": "activates the functional",
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- "type_data": "str"
- },
- "shape": []
- }
- ]
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- {
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- "description": "The xc functional to use",
- "quantities": [
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_METHOD_XC_XC_FUNCTIONAL_SECTION_PARAMETERS",
- "description": "Shortcut for the most common functional combinations.",
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- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/35",
- "repeats": true
- },
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- "repeats": true
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- "sub_section": "/packages/23/section_definitions/37",
- "repeats": true
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- "sub_section": "/packages/23/section_definitions/38",
- "repeats": true
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- "sub_section": "/packages/23/section_definitions/39",
- "repeats": true
- },
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- "sub_section": "/packages/23/section_definitions/40",
- "repeats": true
- },
- {
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- "sub_section": "/packages/23/section_definitions/41",
- "repeats": true
- },
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- "m_parent_index": 8,
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- "repeats": true
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- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_GGA",
- "sub_section": "/packages/23/section_definitions/43",
- "repeats": true
- },
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- "m_parent_index": 10,
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- "name": "x_cp2k_section_input_ATOM_METHOD_XC_XC_FUNCTIONAL_KE_LIBXC",
- "sub_section": "/packages/23/section_definitions/44",
- "repeats": true
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- "sub_section": "/packages/23/section_definitions/45",
- "repeats": true
- },
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- "sub_section": "/packages/23/section_definitions/46",
- "repeats": true
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/47",
- "repeats": true
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- "repeats": true
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- "repeats": true
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- "sub_section": "/packages/23/section_definitions/54",
- "repeats": true
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- "sub_section": "/packages/23/section_definitions/55",
- "repeats": true
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- "sub_section": "/packages/23/section_definitions/56",
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- "sub_section": "/packages/23/section_definitions/60",
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- "quantities": [
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- "type": {
- "type_kind": "python",
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- "description": "The method used to compute the derivatives",
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- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- "description": "The density smoothing used for the xc calculation",
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- "description": "Weight for semi core states in pseudopotential optimization",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "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": []
- }
- ]
- },
- {
- "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_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": 76,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_PP_BASIS_BASIS_TYPE",
- "description": "Basis set type",
- "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_PP_BASIS_D_EXPONENTS",
- "description": "Exponents for d functions",
- "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_PP_BASIS_D_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for d functions",
- "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_PP_BASIS_EPS_EIGENVALUE",
- "description": "Cutoff of overlap matrix eigenvalues included into basis",
- "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_ATOM_PP_BASIS_F_EXPONENTS",
- "description": "Exponents for f functions",
- "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_ATOM_PP_BASIS_F_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for f functions",
- "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_PP_BASIS_GEO_START_VALUE",
- "description": "Geometrical basis: starting value a in a*C^k",
- "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_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.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",
- "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_PP_BASIS_NUM_GTO",
- "description": "Number of Gaussian type functions for s, p, d, ...",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_PP_BASIS_P_QUANTUM_NUMBERS",
- "description": "Main quantum numbers for p functions",
- "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_ATOM_PP_BASIS_QUADRATURE",
- "description": "Algorithm to construct the atomic radial grids",
- "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_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"
- },
- "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_PP_BASIS_BASIS",
- "sub_section": "/packages/23/section_definitions/75",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 77,
- "m_parent_sub_section": "section_definitions",
- "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_ATOM_ATOMIC_NUMBER",
- "description": "Specify the atomic number",
- "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_CALCULATE_STATES",
- "description": "Specifies the number of states calculated per l value",
- "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_CORE",
- "description": "Specifies the core electrons for a pseudopotential",
- "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_COULOMB_INTEGRALS",
- "description": "Method to calculate Coulomb integrals",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_ATOM_EXCHANGE_INTEGRALS",
- "description": "Method to calculate Exchange integrals",
- "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_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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/76",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 78,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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.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)",
- "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_DEBUG_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": 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_sub_section": "quantities",
- "name": "x_cp2k_input_DEBUG_DEBUG_FORCES",
- "description": "Activates the debugging of the atomic 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_DEBUG_DEBUG_STRESS_TENSOR",
- "description": "Activates the debugging of the stress tensor",
- "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_DEBUG_DX",
- "description": "Increment for the calculation of the numerical derivatives",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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"
- },
- "shape": []
- },
- {
- "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.",
- "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_EXT_RESTART_RESTART_AVERAGES",
- "description": "Restarts information for AVERAGES.",
- "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_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": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_EXT_RESTART_RESTART_BSSE",
- "description": "Restarts information for BSSE calculations.",
- "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_EXT_RESTART_RESTART_CELL",
- "description": "Restarts the cell (and cell_ref) from the EXTERNAL file",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_COUNTERS",
- "description": "Restarts the counters in MD schemes",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_DIMER",
- "description": "Restarts information for DIMER geometry optimizations.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_HELIUM_POS",
- "description": "Restart helium positions from PINT%HELIUM%COORD.",
- "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_EXT_RESTART_RESTART_HELIUM_RNG",
- "description": "Restarts helium random number generators from PINT%HELIUM%RNG_STATE.",
- "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_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.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_OPTIMIZE_INPUT_VARIABLES",
- "description": "Restart with the optimize input variables",
- "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_EXT_RESTART_RESTART_PINT_GLE",
- "description": "Restart GLE thermostat for beads from PINT%GLE.",
- "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_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.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_PINT_VEL",
- "description": "Restart bead velocities from PINT%BEADS%VELOCITY.",
- "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_EXT_RESTART_RESTART_POS",
- "description": "Takes the positions from the external file",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "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)",
- "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_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.Quantity",
- "m_parent_index": 34,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_EXT_RESTART_RESTART_VEL",
- "description": "Takes the velocities from the external file",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 81,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_FARMING_JOB_INPUT_FILE_NAME",
- "description": "the filename of the input file",
- "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_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.",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_FARMING_GROUP_PARTITION",
- "description": "gives the exact number of processors for each group.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_FARMING_MAX_JOBS_PER_GROUP",
- "description": "maximum number of jobs executed per group",
- "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_FARMING_NGROUPS",
- "description": "Gives the preferred number of working groups.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_BSSE_CONFIGURATION_CHARGE",
- "description": "The total charge for each fragment.",
- "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_BSSE_CONFIGURATION_GLB_CONF",
- "description": "Specifies the global configuration using 1 or 0.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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/23/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/23/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/23/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_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",
- "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_ALMO_SCF_ALMO_OPTIMIZER_DIIS_MAX_ITER",
- "description": "Maximum number of iterations",
- "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_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": 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",
- "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_ALMO_SCF_ALMO_OPTIMIZER_PCG_EPS_ERROR",
- "description": "Target value of the MAX norm of the error",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_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": 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",
- "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_ALMO_SCF_XALMO_OPTIMIZER_PCG_EPS_ERROR",
- "description": "Target value of the MAX norm of the error",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "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": 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.",
- "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_ALMO_SCF_ALMO_SCF_GUESS",
- "description": "The method to generate initial ALMOs.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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/23/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/23/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/23/section_definitions/91",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 93,
- "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.",
- "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.",
- "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_AUXILIARY_DENSITY_MATRIX_METHOD_BLOCK_LIST",
- "description": "Specifies a list of atoms.",
- "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_AUXILIARY_DENSITY_MATRIX_METHOD_EPS_FILTER",
- "description": "Define accuracy of DBCSR 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_AUXILIARY_DENSITY_MATRIX_METHOD_EXCH_CORRECTION_FUNC",
- "description": "Exchange functional which is used for the ADMM correction.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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)",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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/23/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": 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",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 98,
- "m_parent_sub_section": "section_definitions",
- "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_EFIELD_RAMP_ENV_END_STEP_IN",
- "description": "Step when the field reaches the full strength",
- "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_EFIELD_RAMP_ENV_END_STEP_OUT",
- "description": "Step when the field disappears",
- "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_EFIELD_RAMP_ENV_START_STEP_IN",
- "description": "Step when the electric field starts to be applied",
- "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_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"
- },
- "shape": []
- },
- {
- "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))",
- "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_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.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",
- "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_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/23/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/23/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/23/section_definitions/98",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 100,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 101,
- "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)",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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": 4,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_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": 8,
- "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",
- "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_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",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 104,
- "m_parent_sub_section": "section_definitions",
- "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_KPOINTS_EPS_GEO",
- "description": "Accuracy in symmetry determination.",
- "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_KPOINTS_FULL_GRID",
- "description": "Use full non-reduced kpoint 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_KPOINTS_KPOINT",
- "description": "Specify kpoint coordinates and weight.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_KPOINTS_SYMMETRY",
- "description": "Use symmetry to reduce the number of kpoints.",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 105,
- "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.",
- "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",
- "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_LOCALIZE_CRAZY_USE_DIAG",
- "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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).",
- "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_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_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_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_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_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_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.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "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",
- "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_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.Quantity",
- "m_parent_index": 17,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "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",
- "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_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": 0,
- "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.",
- "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_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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 107,
- "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).",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 108,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "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_CHEBYSHEV_PRINT_SPECIFIC_E_DENSITY_CUBE_MAX_ENERGY",
- "description": "Upper bounds of the energy ranges of interest.",
- "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_PRINT_SPECIFIC_E_DENSITY_CUBE_MIN_ENERGY",
- "description": "Lower bounds of the energy ranges of interest.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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": 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",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.",
- "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": 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",
- "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_LS_SCF_EPS_DIIS",
- "description": "Threshold on the convergence to start using DIIS",
- "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_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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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",
- "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_LS_SCF_INI_DIIS",
- "description": "Iteration cycle to start DIIS Kohn-Sham matrix update",
- "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_LS_SCF_LS_DIIS",
- "description": "Perform DIIS within linear scaling SCF",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_LS_SCF_MAX_DIIS",
- "description": "Size of LS_DIIS buffer",
- "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_LS_SCF_MAX_ITER_LANCZOS",
- "description": "Maximum number of lanczos iterations.",
- "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_LS_SCF_MAX_SCF",
- "description": "Maximum number of SCF iteration to be performed for one 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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "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_LS_SCF_NMIXING",
- "description": "Minimal number of density mixing before start DIIS",
- "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_LS_SCF_NON_MONOTONIC",
- "description": "Should the purification be performed non-monotonically. Relevant for TC2 only.",
- "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_LS_SCF_PERFORM_MU_SCAN",
- "description": "Do a scan of the chemical potential after the SCF",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "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",
- "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_FORCE_EVAL_DFT_LS_SCF_RESTART_READ",
- "description": "Read the density matrix before the (first) SCF.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "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.",
- "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_FORCE_EVAL_DFT_LS_SCF_S_PRECONDITIONER",
- "description": "Preconditions S with some appropriate form.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/section_definitions/110",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 112,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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",
- "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": 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",
- "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_MGRID_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_DFT_MGRID_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_DFT_MGRID_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_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_DFT_MGRID_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_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/23/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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 115,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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].",
- "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_MGRID_MULTIGRID_CUTOFF",
- "description": "List of cutoff values to set up multigrids manually",
- "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_MGRID_MULTIGRID_SET",
- "description": "Activate a manual setting of the multigrids",
- "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_NGRIDS",
- "description": "The number of multigrids to use",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_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.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_MGRID_INTERPOLATOR",
- "sub_section": "/packages/23/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/23/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": 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",
- "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_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": 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",
- "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_POISSON_EWALD_MULTIPOLES_MAX_IPOL_ITER",
- "description": "Specify the maximum number of iterations for induced dipoles",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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": 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.",
- "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_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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": 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.",
- "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_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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)",
- "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_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/23/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/23/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": 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",
- "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_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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 122,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_DFT_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_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/23/section_definitions/122",
- "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_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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 125,
- "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.",
- "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.",
- "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_POISSON_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
- "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_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_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/23/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/23/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/23/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": 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",
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- "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": 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.",
- "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_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/23/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/23/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/23/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/23/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": 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.",
- "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_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.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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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": 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)",
- "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_QS_BECKE_RESTRAINT_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
- "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_QS_BECKE_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
- "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_BECKE_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_BECKE_RESTRAINT_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_DFT_QS_BECKE_RESTRAINT_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/section_definitions/128",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 130,
- "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",
- "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.",
- "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_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",
- "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_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",
- "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_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",
- "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_DDAPC_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": 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_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",
- "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_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"
- },
- "shape": []
- },
- {
- "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_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
- "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_QS_DDAPC_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
- "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_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"
- },
- "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_DDAPC_RESTRAINT_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/section_definitions/130",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 132,
- "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",
- "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",
- "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_DFTB_PARAMETER_D3_SCALING",
- "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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.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\".",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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)",
- "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_DFTB_DISPERSION",
- "description": "Use dispersion correction",
- "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_QS_DFTB_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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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/23/section_definitions/132",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 134,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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": {
- "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_QS_DISTRIBUTION_COST_MODEL",
- "description": "The cost model that needs to be minimized",
- "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_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"
- },
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_HARRIS_ACTIVATE",
- "description": "Activates the harris functional.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_OPTIMIZE_LRI_BASIS_STEP_SIZE",
- "description": "Initial step size for search algorithm (RHOBEG)",
- "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_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/23/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": 0,
- "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",
- "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_S2_RESTRAINT_STRENGTH",
- "description": "force constant of the restraint",
- "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_QS_S2_RESTRAINT_TARGET",
- "description": "target value of the restraint",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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,",
- "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_QS_SCPTB_DISPERSION_PARAMETER_FILE",
- "description": "Specify file that contains the atomic dispersion parameters",
- "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_QS_SCPTB_DISPERSION_RADIUS",
- "description": "Define radius 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_SCPTB_DISPERSION",
- "description": "Use dispersion correction",
- "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_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.Quantity",
- "m_parent_index": 6,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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",
- "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_QS_SCPTB_STO_NG",
- "description": "Provides the order of the Slater orbital expansion of Gaussian-Type Orbitals.",
- "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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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).",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.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": 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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_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"
- },
- "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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_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.",
- "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_SE_SCREENING_RC_TAPER",
- "description": "Atomic Cutoff Radius Cutoff for Tapering the screening term.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 148,
- "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",
- "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",
- "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_SE_COORDINATION_CUTOFF",
- "description": "Define cutoff for coordination number calculation",
- "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_QS_SE_D3_SCALING",
- "description": "Scaling parameters (s6,sr6,s8) for the D3 dispersion method,",
- "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_QS_SE_DELTA",
- "description": "Step size in finite difference force calculation",
- "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_SE_DISPERSION_PARAMETER_FILE",
- "description": "Specify file that contains the atomic dispersion parameters",
- "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_SE_DISPERSION_RADIUS",
- "description": "Define radius of dispersion interaction",
- "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_SE_DISPERSION",
- "description": "Use dispersion correction",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_SE_SCP",
- "description": "Perform a SCP-NDDO 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_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.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/23/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/23/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/23/section_definitions/143",
- "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_SE_LR_CORRECTION",
- "sub_section": "/packages/23/section_definitions/144",
- "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_SE_MEMORY",
- "sub_section": "/packages/23/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/23/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/23/section_definitions/147",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 149,
- "m_parent_sub_section": "section_definitions",
- "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_QS_ALMO_SCF",
- "description": "Perform ALMO SCF",
- "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_ALPHA0_HARD",
- "description": "GAPW: Exponent for hard compensation 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_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.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.",
- "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_CORE_PPL",
- "description": "Specifies the method used to calculate the local pseudopotential contribution.",
- "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_DEBUG_LRI_INTEGRALS",
- "description": "Debug the integrals needed for LRIGPW.",
- "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_EPS_CORE_CHARGE",
- "description": "Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value",
- "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_QS_EPS_CPC",
- "description": "Sets precision of the GAPW projection. Overrides EPS_DEFAULT value",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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",
- "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_QS_EPS_PPL",
- "description": "Adjusts the precision for the local part of the pseudo potential.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "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",
- "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_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.Quantity",
- "m_parent_index": 17,
- "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",
- "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_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.Quantity",
- "m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_QS_EPSISO",
- "description": "GAPW: precision to determine an isolated projector",
- "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_FORCE_EVAL_DFT_QS_EPSRHO0",
- "description": "GAPW : precision to determine the range of V(rho0-rho0soft)",
- "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_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.Quantity",
- "m_parent_index": 22,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "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",
- "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_FORCE_EVAL_DFT_QS_KG_METHOD",
- "description": "Use a Kim-Gordon-like scheme.",
- "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_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.Quantity",
- "m_parent_index": 27,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 30,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/129",
- "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/23/section_definitions/131",
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/148",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 150,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.Quantity",
- "m_parent_index": 6,
- "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",
- "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_REAL_TIME_PROPAGATION_EPS_ITER",
- "description": "Convergence criterium for the self consistent propagator loop.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 11,
- "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.",
- "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_REAL_TIME_PROPAGATION_MAX_ITER",
- "description": "Maximal number of iterations for the self consistent propagator loop.",
- "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_REAL_TIME_PROPAGATION_MCWEENY_EPS",
- "description": "Threshold after which McWeeny is terminated",
- "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_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": []
- },
- {
- "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.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.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.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.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": 151,
- "m_parent_sub_section": "section_definitions",
- "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_RELATIVISTIC_DKH_ORDER",
- "description": "The order of the DKH 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_FORCE_EVAL_DFT_RELATIVISTIC_METHOD",
- "description": "type of relativistic correction used",
- "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_RELATIVISTIC_POTENTIAL",
- "description": "External potential used in DKH transformation, full 1/r or erfc(r)/r",
- "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_RELATIVISTIC_TRANSFORMATION",
- "description": "Type of DKH transformation",
- "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_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": 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_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",
- "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_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": 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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 154,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_SCCS_DERIVATIVE_METHOD",
- "description": "Method for the calculation of the numerical derivatives on the real-space grids",
- "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_SCCS_DIELECTRIC_CONSTANT",
- "description": "Dielectric constant of the solvent",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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": []
- },
- {
- "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.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.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.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": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_SCCS_ANDREUSSI",
- "sub_section": "/packages/23/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/23/section_definitions/153",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 155,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_SCF_DIAGONALIZATION_DAVIDSON_FIRST_PREC",
- "description": "First SCF iteration at which a Preconditioner is employed",
- "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_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.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.",
- "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_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.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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 156,
- "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.",
- "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",
- "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_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.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",
- "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_DIAG_SUB_SCF_MIXING_BROY_WMAX",
- "description": "Settings for BROY_WMAX",
- "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_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_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.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",
- "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_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.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",
- "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_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.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",
- "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_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.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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_SCF_DIAGONALIZATION_DIAG_SUB_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": 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_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",
- "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_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.Quantity",
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- "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",
- "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_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": [
- {
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- "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/23/section_definitions/156",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 159,
- "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.",
- "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",
- "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_SCF_DIAGONALIZATION_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
- "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_SCF_DIAGONALIZATION_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
- "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_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
- "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_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
- "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_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
- "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_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
- "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_SCF_DIAGONALIZATION_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
- "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_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.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
- "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_SCF_DIAGONALIZATION_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 14,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 17,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "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).",
- "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_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.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "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",
- "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_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.Quantity",
- "m_parent_index": 27,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "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.)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "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",
- "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_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"
- },
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_ALGORITHM",
- "description": "Algorithm to be used for diagonalization",
- "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_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_DIAGONALIZATION_EPS_ITER",
- "description": "Required accuracy in iterative diagonalization",
- "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/23/section_definitions/155",
- "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/23/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/23/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/23/section_definitions/159",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 161,
- "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.",
- "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",
- "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_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.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",
- "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_MIXING_BROY_WMAX",
- "description": "Settings for BROY_WMAX",
- "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_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_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_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_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_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_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_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_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.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.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.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.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.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": 162,
- "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.",
- "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",
- "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_SCF_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
- "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_SCF_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
- "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_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
- "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_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
- "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_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
- "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_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
- "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_SCF_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
- "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_SCF_OT_BROYDEN_SIGMA_DECREASE",
- "description": "Reduction of curvature on bad approximation.",
- "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_SCF_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
- "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_SCF_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 14,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "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).",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_SCF_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "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.)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
- "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.",
- "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": 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.",
- "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_SCF_OUTER_SCF_DIIS_BUFFER_LENGTH",
- "description": "Maximum number of DIIS vectors used",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_SCF_OUTER_SCF_OPTIMIZER",
- "description": "Method used to bring the outer loop to a stationary point",
- "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_OUTER_SCF_SECTION_PARAMETERS",
- "description": "controls the activation of the outer SCF loop",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 164,
- "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",
- "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",
- "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_SCF_SMEAR_EPS_FERMI_DIRAC",
- "description": "Accuracy checks on occupation numbers use this as a tolerance",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 165,
- "m_parent_sub_section": "section_definitions",
- "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_SCF_ADDED_MOS",
- "description": "Number of additional MOS added for each spin",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_EPS_EIGVAL",
- "description": "Throw away linear combinations of basis functions with a small eigenvalue in S",
- "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_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.Quantity",
- "m_parent_index": 5,
- "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",
- "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_EPS_SCF",
- "description": "target accuracy for the scf convergence",
- "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_SCF_LEVEL_SHIFT",
- "description": "Use level shifting to improve convergence",
- "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_SCF_MAX_DIIS",
- "description": "Maximum number of DIIS vectors to be used",
- "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_SCF_MAX_ITER_LUMO",
- "description": "The maximum number of iteration for the lumo computation",
- "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_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.Quantity",
- "m_parent_index": 11,
- "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",
- "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_SCF_NCOL_BLOCK",
- "description": "Sets the number of columns in a scalapack block",
- "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_SCF_NROW_BLOCK",
- "description": "sets the number of rows in a scalapack block",
- "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_DFT_SCF_ROKS_F",
- "description": "Allows to define the parameter f for the general ROKS 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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "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/23/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/23/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/23/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/23/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/23/section_definitions/164",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 166,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_SCRF_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": 167,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_sub_section": "quantities",
- "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/23/section_definitions/167",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 169,
- "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.",
- "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",
- "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_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/23/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/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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]",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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]",
- "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_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": 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.",
- "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_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"
- },
- "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_ADIABATIC_RESCALING_LAMBDA",
- "description": "The point to be used along the adiabatic curve (0 < \u03bb < 1)",
- "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_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": 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.",
- "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_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"
- },
- "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_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_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"
- },
- "shape": []
- },
- {
- "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",
- "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": 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",
- "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_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_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": 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",
- "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_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
- "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_HF_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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": 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.",
- "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_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_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": 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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.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.",
- "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_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.",
- "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_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",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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_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"
- },
- "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_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.Quantity",
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- "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": []
- },
- {
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- "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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "repeats": true
- },
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- },
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- },
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- },
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- ]
- },
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- "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_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"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- }
- ]
- },
- {
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- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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).",
- "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_VDW_POTENTIAL_PAIR_POTENTIAL_CALCULATE_C9_TERM",
- "description": "Calculate C9 terms in DFT-D3 model",
- "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_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.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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "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_TDDFPT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
- "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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.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.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": 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/23/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/23/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/23/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": 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.",
- "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_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": 0,
- "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).",
- "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_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).",
- "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_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"
- },
- "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_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": 0,
- "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.",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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_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": 0,
- "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.",
- "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_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"
- },
- "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_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"
- },
- "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_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_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"
- },
- "shape": []
- },
- {
- "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_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": 0,
- "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.",
- "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_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"
- },
- "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_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"
- },
- "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_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": 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_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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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",
- "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_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_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"
- },
- "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_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",
- "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_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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_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.Quantity",
- "m_parent_index": 5,
- "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",
- "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_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"
- },
- "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_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.",
- "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_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_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": 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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.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.",
- "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_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.",
- "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_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",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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_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": 0,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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_FORCE_EVAL_DFT_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_HF_INFO",
- "sub_section": "/packages/23/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/23/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/23/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_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_LOAD_BALANCE",
- "sub_section": "/packages/23/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_TDDFPT_XC_WF_CORRELATION_RI_RPA_HF_MEMORY",
- "sub_section": "/packages/23/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/23/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/23/section_definitions/198",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 200,
- "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",
- "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.",
- "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_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.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.",
- "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_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/23/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": 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.",
- "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_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",
- "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_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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "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_WF_CORRELATION_MEMORY",
- "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
- "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_TDDFPT_XC_WF_CORRELATION_METHOD",
- "description": "Which method should be used to compute the MP2 energy",
- "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_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"
- },
- "shape": []
- },
- {
- "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).",
- "type": {
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- "description": "Defines the parameter of the adiabatic curve",
- "type": {
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- "shape": []
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- "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",
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- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR_ADIABATIC_SCALE_X",
- "description": "scales the exchange part of the functional",
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- "type_data": "str"
- },
- "shape": []
- },
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- "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"
- },
- "shape": []
- }
- ]
- },
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_LR",
- "description": "Uses the Becke 88 longrange exchange functional",
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- "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"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- }
- ]
- },
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- "description": "Uses the Becke 88 exchange functional",
- "quantities": [
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- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_BECKE88_SCALE_X",
- "description": "scales the exchange part of the functional",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- }
- ]
- },
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- "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": [
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- "m_parent_index": 0,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "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": [
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "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_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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",
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- "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_sub_section": "quantities",
- "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"
- },
- "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_sub_section": "quantities",
- "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"
- },
- "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_GV09_GAMMA",
- "description": "Parameter for Becke Roussel hole",
- "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_FUNCTIONAL_GV09_SCALE_X",
- "description": "scales the exchange part of the functional",
- "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_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"
- },
- "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_HCTH_SECTION_PARAMETERS",
- "description": "activates the functional",
- "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_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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 213,
- "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",
- "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).",
- "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_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
- "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_FUNCTIONAL_KE_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
- "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_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 214,
- "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",
- "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",
- "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_LDA_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the 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_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": []
- }
- ]
- },
- {
- "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_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).",
- "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_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
- "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_FUNCTIONAL_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
- "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_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": 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_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.",
- "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_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": 0,
- "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",
- "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_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"
- },
- "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_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",
- "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_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_sub_section": "quantities",
- "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": 0,
- "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",
- "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_PBE_HOLE_T_C_LR_SCALE_X",
- "description": "scales the exchange part of the 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_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": 0,
- "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",
- "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_PBE_SCALE_C",
- "description": "scales the correlation part of the 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_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"
- },
- "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_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": 0,
- "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",
- "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_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_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": 0,
- "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",
- "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_PZ81_SCALE_C",
- "description": "scales the correlation part of the 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_FORCE_EVAL_DFT_TDDFPT_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": 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_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
- "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_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": 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_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",
- "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_TPSS_SCALE_X",
- "description": "scales the exchange part of the 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_FORCE_EVAL_DFT_TDDFPT_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": 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_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",
- "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_VWN_SCALE_C",
- "description": "scales the correlation part of the 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_FORCE_EVAL_DFT_TDDFPT_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": 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": [
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- "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",
- "type": {
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- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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)",
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- },
- "shape": []
- }
- ]
- },
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- "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": [
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
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- "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_TDDFPT_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
- "description": "screening parameter",
- "type": {
- "type_kind": "python",
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- "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_XWPBE_SCALE_X0",
- "description": "scales the exchange part of the original hole PBE-functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
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- "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": [
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- "m_parent_index": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/203",
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- "sub_section": "/packages/23/section_definitions/231",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "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",
- "type": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
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- "shape": []
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- },
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL_SAOP",
- "description": "Uses the SAOP potential",
- "quantities": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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).",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC_XC_POTENTIAL",
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- "shape": []
- }
- ],
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TDDFPT_XC",
- "description": "parameters needed calculate the xc potential",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_XC_FUNCTIONAL_ROUTINE",
- "description": "Select the code for xc calculation",
- "type": {
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- "shape": []
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- "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": {
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- },
- "shape": []
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- "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": [
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- ]
- },
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- "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",
- "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",
- "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_DIAG_METHOD",
- "description": "Diagonalization method used in tddfpt",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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)",
- "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_TDDFPT_LSD_SINGLETS",
- "description": "compute singlets using lsd vxc kernel",
- "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_TDDFPT_MAX_KV",
- "description": "maximal number of Krylov space vectors",
- "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_TDDFPT_NEV",
- "description": "number of excitations to calculate",
- "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_TDDFPT_NLUMO",
- "description": "number of additional unoccupied orbitals",
- "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_TDDFPT_NREORTHO",
- "description": "number of reorthogonalization 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_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.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_PRECONDITIONER",
- "description": "use the preconditioner (only for Davidson)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TDDFPT_RES_ETYPE",
- "description": "(singlets/triplets) for restricted calculation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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": [
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- "repeats": true
- },
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/236",
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- }
- ]
- },
- {
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- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_TRANSPORT_CORES_PER_NODE",
- "description": "Number of cores per node.",
- "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_TRANSPORT_DENSITY_MATRIX_CONSTRUCTION_METHOD",
- "description": "Method used for constructing the density matrix",
- "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_TRANSPORT_ENERGY_INTERVAL",
- "description": "Average distance for big intervals in energy vector.",
- "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_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.Quantity",
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- "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.",
- "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_TRANSPORT_EPS_LIMIT",
- "description": "The smallest eigenvalue that is kept.",
- "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_TRANSPORT_EPS_MU",
- "description": "Accuracy to which the Fermi level should be determined.",
- "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_TRANSPORT_EPS_SINGULARITY_CURVATURES",
- "description": "Filter for degenerate bands in the bandstructure.",
- "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_TRANSPORT_MIN_INTERVAL",
- "description": "Smallest enery distance in energy vector.",
- "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_TRANSPORT_N_ABSCISSAE",
- "description": "The number of abscissae per integration interval on the real axis.",
- "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_TRANSPORT_N_CELLS",
- "description": "The number of unit cells.",
- "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_TRANSPORT_N_DOF",
- "description": "Number of degrees of freedom for the contact unit cell.",
- "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_DFT_TRANSPORT_N_KPOINTS",
- "description": "The number of k points for determination of the singularities.",
- "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_TRANSPORT_NUM_CONTACTS",
- "description": "The number of contacts.",
- "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_TRANSPORT_NUM_INTERVAL",
- "description": "Max number of energy points per small interval.",
- "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_TRANSPORT_TASKS_PER_POINT",
- "description": "Number of tasks per energy point.",
- "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_FORCE_EVAL_DFT_TRANSPORT_TEMPERATURE",
- "description": "Temperature.",
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_LOCALIZE_CRAZY_SCALE",
- "description": "scale angles",
- "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_XAS_LOCALIZE_CRAZY_USE_DIAG",
- "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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).",
- "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_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",
- "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_DFT_XAS_LOCALIZE_OPERATOR",
- "description": "Type of opertator which defines the spread functional",
- "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_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.Quantity",
- "m_parent_index": 16,
- "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.",
- "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_XAS_LOCALIZE_SECTION_PARAMETERS",
- "description": "controls the activation of the MOS localization procedure",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "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.",
- "type": {
- "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_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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_XAS_SCF_DIAGONALIZATION_DAVIDSON_FIRST_PREC",
- "description": "First SCF iteration at which a Preconditioner is employed",
- "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_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.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.",
- "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_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.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",
- "type": {
- "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_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_XAS_SCF_DIAGONALIZATION_DIAG_SUB_SCF_MIXING_ALPHA",
- "description": "Fraction of new density to be included",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.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",
- "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_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.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",
- "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_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.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",
- "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_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.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",
- "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_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.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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 242,
- "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.",
- "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",
- "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_XAS_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.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",
- "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_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"
- },
- "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_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/23/section_definitions/241",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 243,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 244,
- "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.",
- "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",
- "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_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
- "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_DIAGONALIZATION_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
- "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_DIAGONALIZATION_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
- "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_DIAGONALIZATION_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
- "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_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.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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_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.Quantity",
- "m_parent_index": 13,
- "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.",
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 16,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 18,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
- "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.",
- "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_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_MAX_IRAC",
- "description": "Maximum allowed refinement iteration.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "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",
- "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_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.Quantity",
- "m_parent_index": 27,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_OT_ORTHO_IRAC",
- "description": "The orthogonality method.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "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.",
- "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_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": []
- },
- {
- "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.Quantity",
- "m_parent_index": 35,
- "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.)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 245,
- "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.",
- "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",
- "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_XAS_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.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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
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- "m_parent_index": 5,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/242",
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XAS_SCF_DIAGONALIZATION_KRYLOV",
- "sub_section": "/packages/23/section_definitions/243",
- "repeats": true
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- "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/23/section_definitions/244",
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- }
- ]
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- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 246,
- "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.",
- "quantities": [
- {
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- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "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_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.Quantity",
- "m_parent_index": 13,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.Quantity",
- "m_parent_index": 15,
- "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.Quantity",
- "m_parent_index": 16,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 247,
- "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.",
- "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",
- "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_XAS_SCF_OT_BROYDEN_ADAPTIVE_SIGMA",
- "description": "Enable adaptive curvature estimation",
- "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_XAS_SCF_OT_BROYDEN_BETA",
- "description": "Underrelaxation for the broyden mixer",
- "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_XAS_SCF_OT_BROYDEN_ENABLE_FLIP",
- "description": "Ensure positive definite update",
- "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_OT_BROYDEN_ETA",
- "description": "Dampening of estimated energy curvature.",
- "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_OT_BROYDEN_FORGET_HISTORY",
- "description": "Forget history on bad approximation",
- "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_OT_BROYDEN_GAMMA",
- "description": "Backtracking parameter",
- "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_OT_BROYDEN_OMEGA",
- "description": "Growth limit of curvature.",
- "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_OT_BROYDEN_SIGMA_DECREASE",
- "description": "Reduction of curvature on bad approximation.",
- "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_OT_BROYDEN_SIGMA_MIN",
- "description": "Minimum adaptive curvature.",
- "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_OT_BROYDEN_SIGMA",
- "description": "Curvature of energy functional.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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.",
- "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_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.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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "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",
- "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_FORCE_EVAL_DFT_XAS_SCF_OT_IRAC_DEGREE",
- "description": "The refinement polynomial degree (2, 3 or 4).",
- "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_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.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 22,
- "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.",
- "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_FORCE_EVAL_DFT_XAS_SCF_OT_MINIMIZER",
- "description": "Minimizer to be used with the OT method",
- "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_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.Quantity",
- "m_parent_index": 25,
- "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",
- "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_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.Quantity",
- "m_parent_index": 27,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 31,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "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.",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "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.)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 248,
- "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",
- "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.",
- "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_XAS_SCF_OUTER_SCF_DIIS_BUFFER_LENGTH",
- "description": "Maximum number of DIIS vectors used",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "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_OUTER_SCF_SECTION_PARAMETERS",
- "description": "controls the activation of the outer SCF loop",
- "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_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"
- },
- "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_OUTER_SCF_TYPE",
- "description": "Specifies which kind of outer SCF should be employed",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 249,
- "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",
- "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",
- "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_XAS_SCF_SMEAR_EPS_FERMI_DIRAC",
- "description": "Accuracy checks on occupation numbers use this as a tolerance",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_XAS_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_XAS_SCF_SMEAR_WINDOW_SIZE",
- "description": "Size of the energy window centred at the Fermi level",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 250,
- "m_parent_sub_section": "section_definitions",
- "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_DFT_XAS_SCF_ADDED_MOS",
- "description": "Number of additional MOS added for each spin",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 5,
- "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",
- "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_EPS_SCF",
- "description": "target accuracy for the scf convergence",
- "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_LEVEL_SHIFT",
- "description": "Use level shifting to improve convergence",
- "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_MAX_DIIS",
- "description": "Maximum number of DIIS vectors to be used",
- "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_MAX_ITER_LUMO",
- "description": "The maximum number of iteration for the lumo computation",
- "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_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.Quantity",
- "m_parent_index": 11,
- "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",
- "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_SCF_NCOL_BLOCK",
- "description": "Sets the number of columns in a scalapack block",
- "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_SCF_NROW_BLOCK",
- "description": "sets the number of rows in a scalapack block",
- "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_DFT_XAS_SCF_ROKS_F",
- "description": "Allows to define the parameter f for the general ROKS 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_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"
- },
- "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_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_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/23/section_definitions/245",
- "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/23/section_definitions/246",
- "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/23/section_definitions/247",
- "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/23/section_definitions/248",
- "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/23/section_definitions/249",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 251,
- "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.",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_XAS_EPS_ADDED",
- "description": "target accuracy incalculation of the added orbitals",
- "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_MAX_ITER_ADDED",
- "description": "maximum number of iteration in calculation of added orbitals",
- "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_METHOD",
- "description": "Method to be used to calculate core-level excitation spectra",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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",
- "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_STATE_TYPE",
- "description": "Type of the orbitas that are excited for the xas spectra calculation",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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",
- "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_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/23/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/23/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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_ADIABATIC_RESCALING_OMEGA",
- "description": "Long-range parameter",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 253,
- "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",
- "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.",
- "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_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"
- },
- "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_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",
- "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": 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",
- "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_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",
- "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": 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",
- "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_XC_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
- "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_INTERACTION_POTENTIAL_POTENTIAL_TYPE",
- "description": "Which interaction potential should be used (Coulomb, longrange or shortrange).",
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 5,
- "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",
- "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_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": 256,
- "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",
- "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.",
- "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_XC_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_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": 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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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": 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.",
- "type": {
- "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_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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "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_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.",
- "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": 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.",
- "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_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"
- },
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/259",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 261,
- "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",
- "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].",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 262,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "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_PAIR_POTENTIAL_PRINT_DFTD_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": 263,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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_PAIR_POTENTIAL_CALCULATE_C9_TERM",
- "description": "Calculate C9 terms in DFT-D3 model",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EPS_CN",
- "description": "Cutoff value for coordination number function (DFT-D3 method)",
- "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_XC_VDW_POTENTIAL_PAIR_POTENTIAL_EXP_PRE",
- "description": "Prefactor in exponential damping factor (DFT-D2 potential)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "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.",
- "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_DFT_XC_VDW_POTENTIAL_PAIR_POTENTIAL_TYPE",
- "description": "Type of potential",
- "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_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/23/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": 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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/261",
- "repeats": true
- },
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- }
- ]
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- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "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_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"
- },
- "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_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"
- },
- "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_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",
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- "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.",
- "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.",
- "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_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"
- },
- "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_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"
- },
- "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_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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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"
- },
- "shape": []
- },
- {
- "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_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_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_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 274,
- "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",
- "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",
- "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_XC_WF_CORRELATION_RI_RPA_HF_INTERACTION_POTENTIAL_OMEGA",
- "description": "Parameter for short/longrange interaction",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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_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"
- },
- "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_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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.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.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": 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.",
- "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_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",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "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_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": 0,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.Quantity",
- "m_parent_index": 3,
- "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": []
- }
- ],
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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/23/section_definitions/279",
- "repeats": true
- }
- ]
- },
- {
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- "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",
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- "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": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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": {
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- "type_data": "str"
- },
- "shape": []
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- {
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- "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",
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- "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",
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- "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"
- },
- "shape": []
- }
- ]
- },
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- "description": "Sets up the Wavefunction-based Correlation parameters if requested",
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- "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": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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.",
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- },
- "shape": []
- },
- {
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- "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.",
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- },
- "shape": []
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- {
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- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_WF_CORRELATION_MEMORY",
- "description": "Maximum allowed total memory usage during MP2 methods [Mb].",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
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- },
- "shape": []
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- {
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- "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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "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": [
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- "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",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": []
- }
- ]
- },
- {
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- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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_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": 0,
- "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",
- "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_XC_XC_FUNCTIONAL_BECKE97_SCALE_C",
- "description": "scales the correlation part of the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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",
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- "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": 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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "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_XC_FUNCTIONAL_BECKE_ROUSSEL_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_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": 290,
- "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",
- "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",
- "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_XC_XC_FUNCTIONAL_GV09_GAMMA",
- "description": "Parameter for Becke Roussel hole",
- "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_XC_FUNCTIONAL_GV09_SCALE_X",
- "description": "scales the exchange part of the functional",
- "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_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"
- },
- "shape": []
- },
- {
- "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_HCTH_SECTION_PARAMETERS",
- "description": "activates the functional",
- "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_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",
- "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_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": 0,
- "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).",
- "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_XC_XC_FUNCTIONAL_KE_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
- "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_XC_FUNCTIONAL_KE_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
- "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_XC_FUNCTIONAL_KE_LIBXC_SECTION_PARAMETERS",
- "description": "activates the functional",
- "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_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",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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": 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).",
- "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_XC_XC_FUNCTIONAL_LIBXC_PARAMETERS",
- "description": "parameters of the functionals",
- "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_XC_FUNCTIONAL_LIBXC_SCALE",
- "description": "scaling factors of the functionals",
- "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_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.",
- "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_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": 297,
- "m_parent_sub_section": "section_definitions",
- "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_DFT_XC_XC_FUNCTIONAL_LYP_SCALE_C",
- "description": "scales the correlation part of the functional",
- "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_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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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_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": 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",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_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": 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_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",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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_PBE_SCALE_C",
- "description": "scales the correlation part of the 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_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PBE_SCALE_X",
- "description": "scales the exchange part of the functional",
- "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_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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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_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_FORCE_EVAL_DFT_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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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_PZ81_SCALE_C",
- "description": "scales the correlation part of the 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_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_PZ81_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW",
- "description": "Uses the TFW functional",
- "quantities": [
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TFW_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TF",
- "description": "Uses the TF functional",
- "quantities": [
- {
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- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_TPSS",
- "description": "Uses the TPSS functional",
- "quantities": [
- {
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- "m_parent_index": 0,
- "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",
- "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_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.Quantity",
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- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_VWN",
- "description": "Uses the VWN functional",
- "quantities": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
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- "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": [
- {
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- "m_parent_index": 0,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XALPHA_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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)",
- "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": [
- {
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- "m_parent_index": 0,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
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- {
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- "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": [
- {
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- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_OMEGA",
- "description": "screening parameter",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_XWPBE_SECTION_PARAMETERS",
- "description": "activates the functional",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL",
- "description": "The xc functional to use",
- "quantities": [
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- "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.",
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- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/284",
- "repeats": true
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- "repeats": true
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_BECKE97",
- "sub_section": "/packages/23/section_definitions/286",
- "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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- {
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- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_XC_XC_FUNCTIONAL_KE_GGA",
- "sub_section": "/packages/23/section_definitions/292",
- "repeats": true
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- "sub_section": "/packages/23/section_definitions/294",
- "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/23/section_definitions/302",
- "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/23/section_definitions/304",
- "repeats": true
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- "description": "The xc parameters used when calculating the xc on the grid",
- "quantities": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "The method used to compute the derivatives",
- "type": {
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- },
- "shape": []
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- {
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- "name": "x_cp2k_section_input_FORCE_EVAL_DFT_TRANSPORT",
- "sub_section": "/packages/23/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/23/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/23/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_EIP_EIP_MODEL",
- "description": "Selects the empirical interaction potential model",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 319,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_EP_E0_ONLY",
- "description": "If only e0 should be calculated",
- "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_EP_EPS_LIN_SOLV",
- "description": "Requested convergence of the linear solver (for psi1)",
- "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_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": []
- },
- {
- "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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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).",
- "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_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": []
- }
- ]
- },
- {
- "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_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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "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_MIXED_GENERIC_MIXING_FUNCTION",
- "description": "Specifies the mixing functional form in mathematical notation.",
- "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_MIXED_GENERIC_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_sub_section": "quantities",
- "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": 0,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_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",
- "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_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/23/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_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.",
- "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_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/23/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/23/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/23/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_MIXED_RESTRAINT_RESTRAINT_STRENGTH",
- "description": "Strength of the restraint (k) in k*(E1-E2-t)**2",
- "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_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": 0,
- "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.",
- "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_MIXED_MIXING_TYPE",
- "description": "The type of mixing to be employed",
- "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_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"
- },
- "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/23/section_definitions/321",
- "repeats": true
- },
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- },
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- "sub_section": "/packages/23/section_definitions/323",
- "repeats": true
- },
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- "sub_section": "/packages/23/section_definitions/328",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/329",
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- }
- ]
- },
- {
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_UB_CS",
- "description": "Defines the cubic stretch term.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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.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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "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_FORCEFIELD_BEND_KBS12",
- "description": "Mixed bend stretch parameter",
- "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_FORCEFIELD_BEND_KBS32",
- "description": "Mixed bend stretch parameter",
- "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_BEND_KIND",
- "description": "Define the kind of bend 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_MM_FORCEFIELD_BEND_KSS",
- "description": "Mixed bend stretch parameter",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BEND_R012",
- "description": "Mixed bend stretch parameter",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "m_parent_sub_section": "quantities",
- "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": [
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- ]
- },
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_BOND",
- "description": "Specifies the bond potential",
- "quantities": [
- {
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_CS",
- "description": "Defines the cubic stretch term.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_BOND_KIND",
- "description": "Define the kind of Bondpotential.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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",
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- "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"
- },
- "shape": []
- },
- {
- "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.",
- "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_FORCEFIELD_DIPOLE_DAMPING_ORDER",
- "description": "Defines the order for this damping.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_MM_FORCEFIELD_DIPOLE_DAMPING",
- "sub_section": "/packages/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_FORCEFIELD_NONBONDED_BMHFTD_BD",
- "description": "Defines the BD parameter of the dispersion-damped Fumi-Tosi Potential",
- "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_FORCEFIELD_NONBONDED_BMHFTD_B",
- "description": "Defines the B parameter of the dispersion-damped Fumi-Tosi 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_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.Quantity",
- "m_parent_index": 5,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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.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.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.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": 340,
- "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.",
- "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",
- "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_NONBONDED_BMHFT_A",
- "description": "Defines the A parameter of the Fumi-Tosi Potential",
- "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_FORCEFIELD_NONBONDED_BMHFT_B",
- "description": "Defines the B parameter of the Fumi-Tosi Potential",
- "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_FORCEFIELD_NONBONDED_BMHFT_C",
- "description": "Defines the C parameter of the Fumi-Tosi 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_NONBONDED_BMHFT_D",
- "description": "Defines the D parameter of the Fumi-Tosi 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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_NONBONDED_BUCK4RANGES_A",
- "description": "Defines the A parameter of the Buckingham potential",
- "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_FORCEFIELD_NONBONDED_BUCK4RANGES_B",
- "description": "Defines the B parameter of the Buckingham potential",
- "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_FORCEFIELD_NONBONDED_BUCK4RANGES_C",
- "description": "Defines the C parameter of the Buckingham 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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 6,
- "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",
- "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_FORCEFIELD_NONBONDED_BUCK4RANGES_R2",
- "description": "Defines the upper bound of the second range",
- "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_MM_FORCEFIELD_NONBONDED_BUCK4RANGES_R3",
- "description": "Defines the upper bound of the third range",
- "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_NONBONDED_BUCK4RANGES_RCUT",
- "description": "Defines the cutoff parameter of the Buckingham potential",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 342,
- "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)]}.",
- "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",
- "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_NONBONDED_BUCKMORSE_A2",
- "description": "Defines the A2 parameter of Buckingham+Morse potential",
- "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_FORCEFIELD_NONBONDED_BUCKMORSE_ATOMS",
- "description": "Defines the atomic kind involved in the nonbond potential",
- "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_FORCEFIELD_NONBONDED_BUCKMORSE_B1",
- "description": "Defines the B1 parameter of Buckingham+Morse 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_NONBONDED_BUCKMORSE_B2",
- "description": "Defines the B2 parameter of Buckingham+Morse 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_MM_FORCEFIELD_NONBONDED_BUCKMORSE_BETA",
- "description": "Defines the width for the Morse part",
- "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_FORCEFIELD_NONBONDED_BUCKMORSE_C",
- "description": "Defines the C parameter of Buckingham+Morse potential",
- "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_FORCEFIELD_NONBONDED_BUCKMORSE_D",
- "description": "Defines the amplitude for the Morse part",
- "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_MM_FORCEFIELD_NONBONDED_BUCKMORSE_F0",
- "description": "Defines the f0 parameter of Buckingham+Morse potential",
- "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_NONBONDED_BUCKMORSE_R0",
- "description": "Defines the equilibrium distance for the Morse part",
- "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_MM_FORCEFIELD_NONBONDED_BUCKMORSE_RCUT",
- "description": "Defines the cutoff parameter of the Buckingham potential",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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].",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 344,
- "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.",
- "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",
- "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_NONBONDED_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
- "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_FORCEFIELD_NONBONDED_GENPOT_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": 3,
- "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",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.Quantity",
- "m_parent_index": 6,
- "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.Quantity",
- "m_parent_index": 7,
- "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",
- "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_MM_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": 345,
- "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.",
- "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",
- "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_NONBONDED_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
- "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_FORCEFIELD_NONBONDED_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
- "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_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.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",
- "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_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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",
- "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_MM_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": 346,
- "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.",
- "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",
- "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_NONBONDED_IPBV_RCUT",
- "description": "Defines the cutoff parameter of the IPBV potential",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 347,
- "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].",
- "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",
- "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_NONBONDED_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
- "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_FORCEFIELD_NONBONDED_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
- "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_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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 348,
- "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> .",
- "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.",
- "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_NONBONDED_QUIP_CALC_ARGS",
- "description": "Specifies the potential calculation arguments for the QUIP potential.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_SIEPMANN_F",
- "description": "Defines the F parameter of Siepmann potential",
- "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_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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_FORCEFIELD_NONBONDED_TERSOFF_A",
- "description": "Defines the A parameter of Tersoff potential",
- "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_FORCEFIELD_NONBONDED_TERSOFF_BETA",
- "description": "Defines the beta parameter of Tersoff 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_NONBONDED_TERSOFF_BIGD",
- "description": "Defines the D parameter of Tersoff 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_MM_FORCEFIELD_NONBONDED_TERSOFF_BIGR",
- "description": "Defines the bigR parameter of Tersoff potential",
- "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_FORCEFIELD_NONBONDED_TERSOFF_B",
- "description": "Defines the B parameter of Tersoff potential",
- "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_FORCEFIELD_NONBONDED_TERSOFF_C",
- "description": "Defines the c parameter of Tersoff potential",
- "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_MM_FORCEFIELD_NONBONDED_TERSOFF_D",
- "description": "Defines the d parameter of Tersoff potential",
- "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_NONBONDED_TERSOFF_H",
- "description": "Defines the h parameter of Tersoff potential",
- "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_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA1",
- "description": "Defines the lambda1 parameter of Tersoff potential",
- "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_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA2",
- "description": "Defines the lambda2 parameter of Tersoff potential",
- "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_MM_FORCEFIELD_NONBONDED_TERSOFF_LAMBDA3",
- "description": "Defines the lambda3 parameter of Tersoff potential",
- "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_MM_FORCEFIELD_NONBONDED_TERSOFF_N",
- "description": "Defines the n parameter of Tersoff potential",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 351,
- "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 .",
- "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",
- "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_NONBONDED_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
- "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_FORCEFIELD_NONBONDED_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
- "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_FORCEFIELD_NONBONDED_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams 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_NONBONDED_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 352,
- "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.",
- "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",
- "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_NONBONDED14_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
- "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_FORCEFIELD_NONBONDED14_GENPOT_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": 3,
- "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",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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",
- "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_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_MM_FORCEFIELD_NONBONDED14_GENPOT_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": 8,
- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 353,
- "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.",
- "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",
- "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_NONBONDED14_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
- "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_FORCEFIELD_NONBONDED14_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
- "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_FORCEFIELD_NONBONDED14_GOODWIN_MC",
- "description": "Defines the MC parameter of the Goodwin 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_NONBONDED14_GOODWIN_M",
- "description": "Defines the M parameter of the Goodwin 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_MM_FORCEFIELD_NONBONDED14_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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",
- "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_MM_FORCEFIELD_NONBONDED14_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": 354,
- "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].",
- "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",
- "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_NONBONDED14_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
- "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_FORCEFIELD_NONBONDED14_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
- "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_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.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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 355,
- "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 .",
- "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",
- "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_NONBONDED14_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
- "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_FORCEFIELD_NONBONDED14_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
- "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_FORCEFIELD_NONBONDED14_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams 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_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "shape": []
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- "description": "Defines the isotropic polarizability of the MM atom.",
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- {
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- "description": "This section specifies the parameters for shell-model potentials",
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- "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",
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- "shape": []
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- {
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- "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.",
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- "type_kind": "python",
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- "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": {
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- {
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- "description": "Assign a maximum elongation of the spring, if negative no limit is imposed",
- "type": {
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- "shape": []
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- {
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- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SECTION_PARAMETERS",
- "description": "The kind for which the shell potential parameters are given",
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- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_SHELL_SHELL_CHARGE",
- "description": "Partial charge assigned to the shell (electron charge units)",
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- "shape": []
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- {
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- "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",
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- },
- "shape": []
- }
- ]
- },
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- "description": "specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential)",
- "quantities": [
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- "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": {
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- {
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- "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",
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
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- },
- "shape": []
- },
- {
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- "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": {
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- },
- "shape": []
- },
- {
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- "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",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- }
- ]
- },
- {
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- "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.",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_MM_FORCEFIELD_TORSION_KIND",
- "description": "Define the kind of torsion potential",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "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": [
- {
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- "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",
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_PARMTYPE",
- "description": "Define the kind of torsion potential",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/section_definitions/333",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/334",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/335",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": 365,
- "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.",
- "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",
- "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_MULTIPOLES_MAX_IPOL_ITER",
- "description": "Specify the maximum number of iterations for induced dipoles",
- "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_MULTIPOLES_MAX_MULTIPOLE_EXPANSION",
- "description": "Specify the maximum level of multipoles expansion used for the electrostatics.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 366,
- "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.",
- "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.",
- "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_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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": 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.",
- "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"
- },
- "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/23/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/23/section_definitions/366",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 368,
- "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).",
- "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",
- "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_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": 369,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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_MM_POISSON_MULTIPOLE_CHECK_SPLINE_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": 370,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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/23/section_definitions/370",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 372,
- "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",
- "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.",
- "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_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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 373,
- "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.",
- "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.",
- "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_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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": 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",
- "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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/375",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 377,
- "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.",
- "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",
- "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_PRINT_DISTRIBUTION_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.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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_PRINT_DISTRIBUTION_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_FORCE_EVAL_PRINT_DISTRIBUTION_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_FORCE_EVAL_PRINT_DISTRIBUTION_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_FORCE_EVAL_PRINT_DISTRIBUTION_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_FORCE_EVAL_PRINT_DISTRIBUTION_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 378,
- "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.",
- "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",
- "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_PRINT_DISTRIBUTION1D_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.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "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_PRINT_DISTRIBUTION1D_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_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": []
- },
- {
- "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.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": 379,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_PRINT_DISTRIBUTION2D_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
- "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_PRINT_DISTRIBUTION2D_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.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.",
- "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_DISTRIBUTION2D_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.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.",
- "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_PRINT_DISTRIBUTION2D_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_FORCE_EVAL_PRINT_DISTRIBUTION2D_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_FORCE_EVAL_PRINT_DISTRIBUTION2D_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_FORCE_EVAL_PRINT_DISTRIBUTION2D_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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 381,
- "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,...",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/380",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 382,
- "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, ...",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_DISTRIBUTION_EACH",
- "sub_section": "/packages/23/section_definitions/377",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 383,
- "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.",
- "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",
- "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_PRINT_FORCES_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.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.",
- "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_PRINT_FORCES_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.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.",
- "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_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.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.",
- "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_PRINT_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.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "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_PRINT_FORCES_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_FORCE_EVAL_PRINT_FORCES_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 384,
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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)",
- "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_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": [
- {
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- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PRINT_FORCES_EACH",
- "sub_section": "/packages/23/section_definitions/383",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 385,
- "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.",
- "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",
- "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_PRINT_GRID_INFORMATION_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.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.",
- "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_PRINT_GRID_INFORMATION_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.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.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_PRINT_GRID_INFORMATION_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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.",
- "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_PRINT_GRID_INFORMATION_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_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.Quantity",
- "m_parent_index": 11,
- "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.",
- "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_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.Quantity",
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- "m_parent_sub_section": "quantities",
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- "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",
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- "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": {
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- },
- "shape": []
- }
- ]
- },
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- "description": "Controls the printing of information regarding the PW and RS grid structures.",
- "quantities": [
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- "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": {
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- "shape": []
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- {
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- "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": []
- },
- {
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- "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.",
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- "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)",
- "type": {
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- "type": {
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- },
- "shape": []
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- "repeats": true
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- "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": [
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- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
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- "description": "Iteration level for the Band Calculation Steps",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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",
- "type": {
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- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": {
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- },
- "shape": []
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- {
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- "description": "Iteration level for the Geometry optimization steps.",
- "type": {
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- },
- "shape": []
- },
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_JUST_ENERGY",
- "description": "Iteration level for an ENERGY/ENERGY_FORCE calculation.",
- "type": {
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- "type_data": "str"
- },
- "shape": []
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- {
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- "description": "Iteration level for the MD steps.",
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- },
- "shape": []
- },
- {
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- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
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- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
- "type": {
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- "shape": []
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
- "type": {
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- },
- "shape": []
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- "description": "Iteration level for the evaluation of the Replica Environment",
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- },
- "shape": []
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_ROT_OPT",
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- },
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_PROGRAM_RUN_INFO_EACH_SHELL_OPT",
- "description": "Iteration level for the Shell-Core distances optimization steps",
- "type": {
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- },
- "shape": []
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- "description": "Iteration level for the solution of the coefficients of the splines",
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- "shape": []
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- "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.",
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- "description": "Controls the printing of basic information generated by force_eval",
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- "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.",
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- "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": {
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- },
- "shape": []
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- "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": {
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- "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)",
- "type": {
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- "type_data": "str"
- },
- "shape": []
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- "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",
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- "shape": []
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- "repeats": true
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- "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.",
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- "description": "Iteration level for the Basis Set Superposition Error (BSSE) Calculation",
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- "shape": []
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- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
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- "shape": []
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_JUST_ENERGY",
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- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_MD",
- "description": "Iteration level for the MD steps.",
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- },
- "shape": []
- },
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_METADYNAMICS",
- "description": "Iteration level for the METADYNAMICS steps (number of hills added).",
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- "shape": []
- },
- {
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_POWELL_OPT",
- "description": "Iteration level for POWELL based optimization steps.",
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
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- "shape": []
- },
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- "name": "x_cp2k_input_FORCE_EVAL_PRINT_STRESS_TENSOR_EACH_REPLICA_EVAL",
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- "shape": []
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- "description": "Iteration level for the Shell-Core distances optimization steps",
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- "shape": []
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- "description": "Iteration level for the solution of the coefficients of the splines",
- "type": {
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- "shape": []
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- "description": "Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF Steps.",
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- "shape": []
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- "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_parent_index": 1,
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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)",
- "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_STRESS_TENSOR_NDIGITS",
- "description": "Specifies the number of digits used for the printing of the stress tensor",
- "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_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.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/23/section_definitions/389",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 391,
- "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.",
- "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",
- "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_PRINT_TOTAL_NUMBERS_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.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.",
- "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_PRINT_TOTAL_NUMBERS_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.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.",
- "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_TOTAL_NUMBERS_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.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.",
- "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_PRINT_TOTAL_NUMBERS_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_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.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.",
- "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_PRINT_TOTAL_NUMBERS_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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 392,
- "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,...",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/386",
- "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_PRINT_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/section_definitions/388",
- "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_PRINT_STRESS_TENSOR",
- "sub_section": "/packages/23/section_definitions/390",
- "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_TOTAL_NUMBERS",
- "sub_section": "/packages/23/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_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_PROPERTIES_ATOMIC_ENERGY",
- "description": "Calculate atomic energies",
- "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_ATOMIC_PRESSURE",
- "description": "Calculate atomic pressure tensors",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 395,
- "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",
- "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.",
- "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_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.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.",
- "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_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"
- },
- "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_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",
- "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_ET_COUPLING_BECKE_RESTRAINT_A_FUNCTIONAL_FORM",
- "description": "Specifies the functional form of the term added",
- "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_ET_COUPLING_BECKE_RESTRAINT_A_STRENGTH",
- "description": "force constant of the restraint",
- "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_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/23/section_definitions/395",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 397,
- "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",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- },
- {
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 398,
- "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.",
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "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_B_TYPE_OF_DENSITY",
- "description": "Specifies the type of density used for the fitting",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_BECKE_RESTRAINT_B_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/section_definitions/397",
- "repeats": true
- }
- ]
- },
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- "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_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": {
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- "shape": []
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- {
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- "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": {
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- "type_data": "str"
- },
- "shape": []
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- "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": {
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- "shape": []
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- "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",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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": []
- },
- {
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- "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": [
- {
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- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_A_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/section_definitions/399",
- "repeats": true
- }
- ]
- },
- {
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- "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,
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- "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": {
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- "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": {
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- "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": {
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- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
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- "type_data": "str"
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- "shape": []
- }
- ]
- },
- {
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- "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": [
- {
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- "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": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- },
- {
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- "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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
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- "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": [
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- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_ET_COUPLING_DDAPC_RESTRAINT_B_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/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_sub_section": "quantities",
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- "type": {
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 404,
- "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",
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- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "sub_section": "/packages/23/section_definitions/398",
- "repeats": true
- },
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- "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/23/section_definitions/400",
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- },
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- "sub_section": "/packages/23/section_definitions/402",
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- },
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- "sub_section": "/packages/23/section_definitions/403",
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- }
- ]
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- "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": [
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- "m_parent_sub_section": "quantities",
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- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": 406,
- "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",
- "quantities": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
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- "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": []
- },
- {
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- "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)",
- "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_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "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_LINRES_CURRENT_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_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/23/section_definitions/406",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 408,
- "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.",
- "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",
- "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_COMMON_CENTER",
- "description": "The common center",
- "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_GAUGE_ATOM_RADIUS",
- "description": "Build the gauge=atom using only the atoms within this radius.",
- "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_LINRES_CURRENT_GAUGE",
- "description": "The gauge used to compute the induced current within GAPW.",
- "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_LINRES_CURRENT_NBOX",
- "description": "How many boxes along each directions",
- "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_ORBITAL_CENTER",
- "description": "The orbital center.",
- "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_RESTART_CURRENT",
- "description": "Restart the induced current density calculation from a previous run (not working\nyet).",
- "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_PROPERTIES_LINRES_CURRENT_SECTION_PARAMETERS",
- "description": "controls the activation of the induced current calculation",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/407",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 409,
- "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",
- "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.",
- "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_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",
- "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_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",
- "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_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",
- "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_LINRES_EPR_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": 410,
- "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",
- "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",
- "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_EPR_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_EPR_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_PROPERTIES_LINRES_EPR_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_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"
- },
- "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_EPR_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/23/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.Quantity",
- "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_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",
- "sub_section": "/packages/23/section_definitions/410",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 412,
- "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.",
- "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",
- "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_LOCALIZE_CRAZY_USE_DIAG",
- "description": "Use diagonalization (slow) or pade based calculation of matrix exponentials.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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).",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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",
- "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_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_PROPERTIES_LINRES_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_PROPERTIES_LINRES_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_PROPERTIES_LINRES_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.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 413,
- "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",
- "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.",
- "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_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",
- "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_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",
- "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_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",
- "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_LINRES_NMR_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": 414,
- "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",
- "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",
- "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_NMR_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_NMR_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_PROPERTIES_LINRES_NMR_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_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/23/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_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",
- "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_NMR_NICS_FILE_NAME",
- "description": "Name of the file with the NICS points coordinates",
- "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_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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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)",
- "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_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"
- },
- "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/23/section_definitions/414",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 416,
- "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",
- "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.",
- "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_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",
- "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_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",
- "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_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",
- "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_LINRES_POLAR_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": 417,
- "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",
- "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",
- "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_POLAR_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_POLAR_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_PROPERTIES_LINRES_POLAR_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_LINRES_POLAR_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_POLAR_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_POLAR_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_POLAR_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/23/section_definitions/416",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 418,
- "m_parent_sub_section": "section_definitions",
- "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_PROPERTIES_LINRES_POLAR_DO_RAMAN",
- "description": "Compute the electric-dipole--electric-dipole polarizability",
- "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_POLAR_SECTION_PARAMETERS",
- "description": "controls the activation of the polarizability 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_POLAR_INTERPOLATOR",
- "sub_section": "/packages/23/section_definitions/417",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 419,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_LINRES_SPINSPIN_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": 420,
- "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",
- "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",
- "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_SPINSPIN_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_SPINSPIN_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_PROPERTIES_LINRES_SPINSPIN_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_LINRES_SPINSPIN_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_SPINSPIN_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_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/23/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": 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)",
- "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_SPINSPIN_DO_FC",
- "description": "Compute the Fermi contact contribution",
- "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_SPINSPIN_DO_PSO",
- "description": "Compute the paramagnetic spin-orbit contribution",
- "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_LINRES_SPINSPIN_DO_SD",
- "description": "Compute the spin-dipolar contribution",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/420",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 422,
- "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, ...",
- "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",
- "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_EPS",
- "description": "target accuracy for the convergence of the conjugate gradient.",
- "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_MAX_ITER",
- "description": "Maximum number of conjugate gradient iteration to be performed for one\noptimization.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_RESTART",
- "description": "Restart the response calculation if the restart file exists",
- "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_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/23/section_definitions/408",
- "repeats": true
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_EPR",
- "sub_section": "/packages/23/section_definitions/411",
- "repeats": true
- },
- {
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- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_LOCALIZE",
- "sub_section": "/packages/23/section_definitions/412",
- "repeats": true
- },
- {
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- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_NMR",
- "sub_section": "/packages/23/section_definitions/415",
- "repeats": true
- },
- {
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- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES_POLAR",
- "sub_section": "/packages/23/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/23/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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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.",
- "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_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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 425,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_PERIODIC_SYS_SURF_DIRECTION",
- "description": "Specifies what above the surface means. Defines the direction.",
- "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_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",
- "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_RESP_RESTRAINT_ATOM_LIST",
- "description": "Defines the list of atoms involved in this restraint",
- "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_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"
- },
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "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_RESP_RESTRAIN_HEAVIES_TO_ZERO",
- "description": "Restrain non-hydrogen atoms to zero.",
- "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_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": []
- }
- ],
- "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/23/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/23/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/23/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/23/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",
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- "sub_section": "/packages/23/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/23/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/23/section_definitions/405",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_PROPERTIES_LINRES",
- "sub_section": "/packages/23/section_definitions/422",
- "repeats": true
- },
- {
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- "m_parent_index": 4,
- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/427",
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- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 429,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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)",
- "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_CELL_CELL_REF_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_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": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_CELL_REF_SYMMETRY",
- "description": "Imposes an initial cell symmetry.",
- "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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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)",
- "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_CELL_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_CELL_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_QMMM_CELL_CELL_REF",
- "sub_section": "/packages/23/section_definitions/429",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 431,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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"
- },
- "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_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.Section",
- "m_parent_index": 432,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 433,
- "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",
- "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).",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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"
- },
- "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/23/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/23/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/23/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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 436,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "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_QM_INDEX",
- "description": "Specifies the index of the QM atom involved in the QM/MM link",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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"
- },
- "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/23/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/23/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_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).",
- "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_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.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/23/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/23/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_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).",
- "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_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/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 443,
- "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",
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": 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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 8,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_FORCE_EVAL_QMMM_FORCE_MIXING_SECTION_PARAMETERS",
- "description": "Enables force-mixing",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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",
- "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_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.Quantity",
- "m_parent_index": 7,
- "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",
- "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_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": 445,
- "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.",
- "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",
- "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_QMMM_FORCEFIELD_NONBONDED_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
- "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_FORCEFIELD_NONBONDED_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
- "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_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.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",
- "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_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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",
- "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_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_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",
- "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_QMMM_FORCEFIELD_NONBONDED_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
- "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_FORCEFIELD_NONBONDED_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
- "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_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"
- },
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_FORCEFIELD_NONBONDED_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
- "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_QMMM_FORCEFIELD_NONBONDED_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams 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_FORCEFIELD_NONBONDED_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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",
- "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": 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",
- "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_QMMM_FORCEFIELD_NONBONDED14_GENPOT_FUNCTION",
- "description": "Specifies the functional form in mathematical notation.",
- "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_FORCEFIELD_NONBONDED14_GENPOT_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": 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",
- "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_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": []
- },
- {
- "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",
- "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_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.Section",
- "m_parent_index": 449,
- "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.",
- "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",
- "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_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_DC",
- "description": "Defines the DC parameter of the Goodwin potential",
- "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_FORCEFIELD_NONBONDED14_GOODWIN_D",
- "description": "Defines the D parameter of the Goodwin potential",
- "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_QMMM_FORCEFIELD_NONBONDED14_GOODWIN_MC",
- "description": "Defines the MC parameter of the Goodwin 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_FORCEFIELD_NONBONDED14_GOODWIN_M",
- "description": "Defines the M parameter of the Goodwin 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_GOODWIN_RCUT",
- "description": "Defines the cutoff parameter of the Goodwin potential",
- "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_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"
- },
- "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_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": []
- },
- {
- "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",
- "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_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",
- "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_QMMM_FORCEFIELD_NONBONDED14_LENNARD_JONES_EPSILON",
- "description": "Defines the EPSILON parameter of the LJ potential",
- "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_FORCEFIELD_NONBONDED14_LENNARD_JONES_RCUT",
- "description": "Defines the cutoff parameter of the LJ potential",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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": 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",
- "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_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_A",
- "description": "Defines the A parameter of the Williams potential",
- "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_FORCEFIELD_NONBONDED14_WILLIAMS_B",
- "description": "Defines the B parameter of the Williams potential",
- "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_QMMM_FORCEFIELD_NONBONDED14_WILLIAMS_C",
- "description": "Defines the C parameter of the Williams 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_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",
- "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_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": 452,
- "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.",
- "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/23/section_definitions/448",
- "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/23/section_definitions/449",
- "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",
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- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
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- "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_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_GENPOT",
- "sub_section": "/packages/23/section_definitions/444",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- },
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- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED_WILLIAMS",
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- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 454,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED14",
- "sub_section": "/packages/23/section_definitions/452",
- "repeats": true
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_FORCEFIELD_NONBONDED",
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- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 455,
- "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.",
- "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.",
- "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_QMMM_IMAGE_CHARGE_EXT_POTENTIAL",
- "description": "External potential applied to the metal electrode",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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_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.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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 457,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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": 458,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_QMMM_INTERPOLATOR_KIND",
- "description": "the interpolator to use",
- "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_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_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"
- },
- "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_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/23/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/23/section_definitions/457",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 459,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 460,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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": []
- },
- {
- "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": 461,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_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": []
- }
- ],
- "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/23/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/23/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_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.",
- "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_QMMM_MM_KIND_RADIUS",
- "description": "Specifies the radius of the atomic kinds",
- "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_MM_KIND_SECTION_PARAMETERS",
- "description": "The MM kind",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 463,
- "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.",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 464,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_QMMM_PERIODIC_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_QMMM_PERIODIC_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_QMMM_PERIODIC_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/23/section_definitions/464",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 466,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 467,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "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_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": 0,
- "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",
- "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_QMMM_PERIODIC_MULTIPOLE_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_QMMM_PERIODIC_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_QMMM_PERIODIC_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_QMMM_PERIODIC_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_QMMM_PERIODIC_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/23/section_definitions/467",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 469,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 470,
- "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.",
- "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.",
- "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_QMMM_PERIODIC_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
- "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_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_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.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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/466",
- "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_MULTIPOLE_INTERPOLATOR",
- "sub_section": "/packages/23/section_definitions/468",
- "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_PROGRAM_RUN_INFO",
- "sub_section": "/packages/23/section_definitions/469",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 471,
- "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.",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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.",
- "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_QMMM_PERIODIC_POISSON_EWALD_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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"
- },
- "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_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.",
- "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_QMMM_PERIODIC_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_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"
- },
- "shape": []
- },
- {
- "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_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_PERIODIC_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_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.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/23/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/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 475,
- "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.",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 476,
- "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",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "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_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_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"
- },
- "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_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": 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",
- "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_QMMM_PERIODIC_POISSON_MULTIPOLE_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_QMMM_PERIODIC_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_QMMM_PERIODIC_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_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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_QMMM_PERIODIC_POISSON_MULTIPOLE_INTERPOLATOR_CONV_INFO",
- "sub_section": "/packages/23/section_definitions/476",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 478,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 479,
- "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.",
- "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.",
- "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_QMMM_PERIODIC_POISSON_MULTIPOLE_EWALD_PRECISION",
- "description": "Precision achieved in the Ewald sum.",
- "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_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_QMMM_PERIODIC_POISSON_MULTIPOLE_RCUT",
- "description": "Real space cutoff for the Ewald sum.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "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/23/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/23/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/23/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_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",
- "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_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.",
- "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_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"
- },
- "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",
- "sub_section": "/packages/23/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/23/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/23/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/23/section_definitions/480",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 482,
- "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",
- "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.",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_CHECK_SPLINE",
- "sub_section": "/packages/23/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/23/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/23/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/23/section_definitions/481",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 483,
- "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",
- "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).",
- "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_QMMM_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": 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_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",
- "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_QMMM_WALLS_TYPE",
- "description": "Specifies the type of wall",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 485,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_CENTER",
- "description": "This keyword sets when the qm system is automatically centered. Default is\nEVERY_STEP.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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.",
- "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_QMMM_PARALLEL_SCHEME",
- "description": "Chooses the parallel_scheme for the long range Potential",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 487,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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)",
- "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_CELL_CELL_REF_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_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": 9,
- "m_parent_sub_section": "quantities",
- "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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 488,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_CELL_CELL_FILE_FORMAT",
- "description": "Specify the format of the cell file (if used)",
- "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_CELL_CELL_FILE_NAME",
- "description": "Possibility to read the cell from an external file",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/487",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 489,
- "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",
- "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",
- "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_ANGLE_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_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"
- },
- "shape": []
- },
- {
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 490,
- "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!",
- "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.",
- "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_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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 491,
- "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",
- "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",
- "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_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_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_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": 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/23/section_definitions/490",
- "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/23/section_definitions/491",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 493,
- "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": []
- }
- ],
- "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/23/section_definitions/489",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 494,
- "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",
- "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",
- "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_BOND_ROTATION_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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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.",
- "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_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_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.",
- "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_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/23/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": 0,
- "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.!",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 497,
- "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",
- "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",
- "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_ANGLE_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_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"
- },
- "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_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.",
- "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_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_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_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",
- "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_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_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",
- "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_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": 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/23/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/23/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_COMBINE_COLVAR_COLVAR_ANGLE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the 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_SUBSYS_COLVAR_COMBINE_COLVAR_COLVAR_ANGLE_POINT",
- "sub_section": "/packages/23/section_definitions/497",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 502,
- "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",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "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": [
- {
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- "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",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/502",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 504,
- "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.",
- "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_COMBINE_COLVAR_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_COMBINE_COLVAR_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_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",
- "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_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": 506,
- "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.",
- "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.",
- "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_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": 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.",
- "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_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.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.",
- "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_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.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.",
- "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_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.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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/23/section_definitions/505",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 507,
- "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",
- "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",
- "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_COORDINATION_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_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"
- },
- "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_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": 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.",
- "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_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_COMBINE_COLVAR_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": 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.",
- "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_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_COMBINE_COLVAR_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_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"
- },
- "shape": []
- },
- {
- "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_COORDINATION_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": 8,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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.",
- "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_COMBINE_COLVAR_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.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/23/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",
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- "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": {
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- "type_data": "str"
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.Quantity",
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- "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",
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- "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",
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- "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",
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "quantities": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": {
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- "type_data": "str"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- }
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- "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": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": [
- {
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/512",
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- }
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- },
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- "m_def": "nomad.metainfo.metainfo.Section",
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- "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.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
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- "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",
- "type_data": "str"
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- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": [
- {
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- "m_parent_index": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- },
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- "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_COMBINE_COLVAR_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.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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",
- "type_data": "str"
- },
- "shape": []
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- ]
- },
- {
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- "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": [
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- "description": "Specifies the indexes of atoms/points defining the bond (Od, H, Oa).",
- "type": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- },
- "shape": []
- },
- {
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- "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",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- }
- ],
- "sub_sections": [
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- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "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_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",
- "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_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": 520,
- "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.",
- "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.",
- "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_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
- "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_COMBINE_COLVAR_COLVAR_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
- "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_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
- "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_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": []
- },
- {
- "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.",
- "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_HYDRONIUM_P",
- "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": 7,
- "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.",
- "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_COMBINE_COLVAR_COLVAR_HYDRONIUM_QNO",
- "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": 9,
- "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.",
- "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_COMBINE_COLVAR_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_COMBINE_COLVAR_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_COMBINE_COLVAR_COLVAR_HYDRONIUM_POINT",
- "sub_section": "/packages/23/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_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",
- "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_POPULATION_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_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",
- "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_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": 522,
- "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.",
- "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.",
- "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_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_COMBINE_COLVAR_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.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.",
- "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_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.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.",
- "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_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": 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.",
- "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_COMBINE_COLVAR_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_COMBINE_COLVAR_COLVAR_POPULATION_POINT",
- "sub_section": "/packages/23/section_definitions/521",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 523,
- "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",
- "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",
- "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_QPARM_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_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",
- "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_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": 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_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.",
- "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_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_COMBINE_COLVAR_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_COMBINE_COLVAR_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_COMBINE_COLVAR_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_COMBINE_COLVAR_COLVAR_QPARM_POINT",
- "sub_section": "/packages/23/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_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",
- "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_RING_PUCKERING_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_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",
- "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_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": 526,
- "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": [
- {
- "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_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_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.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/23/section_definitions/525",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 527,
- "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": [
- {
- "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_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": 528,
- "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)",
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_COORD",
- "sub_section": "/packages/23/section_definitions/527",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 529,
- "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.",
- "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",
- "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_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_COMBINE_COLVAR_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_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/23/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",
- "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",
- "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_TORSION_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_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"
- },
- "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_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": 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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/530",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 532,
- "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.",
- "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.",
- "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_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
- "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_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"
- },
- "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_U_MIXED_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_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.",
- "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_COMBINE_COLVAR_COLVAR_U_MIXED",
- "sub_section": "/packages/23/section_definitions/532",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 534,
- "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",
- "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",
- "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_WC_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_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",
- "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_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": 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_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).",
- "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_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_COMBINE_COLVAR_COLVAR_WC_POINT",
- "sub_section": "/packages/23/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": 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",
- "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_XYZ_DIAG_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_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"
- },
- "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_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": 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.",
- "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_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "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": {
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- "type_data": "str"
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- "shape": []
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- {
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- "description": "Checks that the error in computing the derivative is not larger than the value\nset. In case prints a warning message.",
- "type": {
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- "description": "Specifies the function used to combine different COLVARs into one.",
- "type": {
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- "type_data": "str"
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- "shape": []
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- {
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- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_COMBINE_COLVAR_PARAMETERS",
- "description": "Defines the parameters of the functional form",
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- "shape": []
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- {
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- "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.",
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- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
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- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
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- "description": "Specifies the xyz of the fixed point (if the case)",
- "type": {
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- "quantities": [
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- "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": {
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- "shape": []
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- {
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- "description": "Specify indexes of atoms/points building the coordination variable.",
- "type": {
- "type_kind": "python",
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- "shape": []
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- {
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- "description": "Specify indexes of atoms/points building the coordination variable.",
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- "shape": []
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- "description": "Specify alternatively kinds of atoms building the coordination variable.",
- "type": {
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- "description": "Specify alternatively kinds of atoms building the coordination variable.",
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- "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.",
- "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_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_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_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_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/23/section_definitions/542",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 544,
- "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",
- "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",
- "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_COORDINATION_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_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"
- },
- "shape": []
- },
- {
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 545,
- "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.",
- "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.",
- "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_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_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": 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.",
- "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_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.",
- "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_COORDINATION_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": 8,
- "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.",
- "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_COORDINATION_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": 10,
- "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.",
- "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_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.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/23/section_definitions/544",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 546,
- "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",
- "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",
- "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_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_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_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": 547,
- "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",
- "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",
- "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_ANGLE_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_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"
- },
- "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_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": 0,
- "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.",
- "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_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_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_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": 549,
- "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",
- "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",
- "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_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_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",
- "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_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": 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/23/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/23/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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/547",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 552,
- "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",
- "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",
- "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_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_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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_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.",
- "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_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/23/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_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.!",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 555,
- "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",
- "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",
- "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_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_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",
- "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_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.",
- "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_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": 2,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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.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.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_DISTANCE_FROM_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_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE_POINT",
- "sub_section": "/packages/23/section_definitions/555",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 557,
- "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",
- "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",
- "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_COORDINATION_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_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",
- "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_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": 558,
- "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.",
- "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.",
- "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_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_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": 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.",
- "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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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_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"
- },
- "shape": []
- },
- {
- "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_COORDINATION_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": 10,
- "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.",
- "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"
- },
- "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_COORDINATION_POINT",
- "sub_section": "/packages/23/section_definitions/557",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 559,
- "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",
- "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",
- "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_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_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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
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- "description": "Specifies the xyz of the fixed point (if the case)",
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- "type": {
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- "description": "Specifies the coefficient in the function for the constraint. -1.0 has to be used\nfor distance difference, 1.0 for distance addition",
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- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
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- "description": "Specifies the indexes of atoms/points defining the plane.",
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- "description": "Whether periodic boundary conditions should be applied on the atomic position\nbefore computing the colvar or not.",
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- "shape": []
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- "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",
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- "description": "Specifies the xyz of the fixed point (if the case)",
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- "description": "Specify indexes of atoms/points defyining the gyration radius variable.",
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- "description": "Specify alternatively kinds of atoms defining the gyration radius.",
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- "description": "The number of points in the path",
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- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
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- "name": "x_cp2k_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FROM_PATH_COLVAR_HBP_SHIFT",
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- {
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- "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",
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- "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)",
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- "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_DISTANCE_FROM_PATH_COLVAR_HYDRONIUM_HYDROGENS",
- "description": "Specify indexes of atoms 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_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
- "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_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
- "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_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
- "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_HYDRONIUM_PNH",
- "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": 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.",
- "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_HYDRONIUM_P",
- "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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/569",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 571,
- "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",
- "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",
- "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_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_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",
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_DISTANCE_FROM_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_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"
- },
- "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_POPULATION_POINT",
- "sub_section": "/packages/23/section_definitions/571",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 573,
- "m_parent_sub_section": "section_definitions",
- "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_DISTANCE_FROM_PATH_COLVAR_QPARM_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_DISTANCE_FROM_PATH_COLVAR_QPARM_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_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",
- "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_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": 574,
- "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.",
- "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.",
- "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_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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/573",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 575,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_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_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.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",
- "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": 576,
- "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": []
- }
- ],
- "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/23/section_definitions/575",
- "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.Section",
- "m_parent_index": 578,
- "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)",
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_COORD",
- "sub_section": "/packages/23/section_definitions/577",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 579,
- "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.",
- "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",
- "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_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_DISTANCE_FROM_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_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.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/23/section_definitions/578",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 580,
- "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",
- "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",
- "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_TORSION_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_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"
- },
- "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_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": 581,
- "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.",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/580",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 582,
- "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.",
- "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.",
- "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_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
- "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_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"
- },
- "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_U_MIXED_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_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"
- },
- "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_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_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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_WC_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_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"
- },
- "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_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": 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_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_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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_XYZ_DIAG_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_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"
- },
- "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_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": 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.",
- "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_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/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_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"
- },
- "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_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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_XYZ_OUTERDIAG_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_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"
- },
- "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_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": 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.",
- "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_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"
- },
- "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_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_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"
- },
- "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/23/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/23/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/23/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/23/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/23/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_COLVAR_DISTANCE_FROM_PATH_COLVAR_CONDITIONED_DISTANCE",
- "sub_section": "/packages/23/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_COLVAR_DISTANCE_FROM_PATH_COLVAR_COORDINATION",
- "sub_section": "/packages/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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_sub_section": "quantities",
- "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"
- },
- "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_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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_FRAME_COORD",
- "sub_section": "/packages/23/section_definitions/591",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 593,
- "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.",
- "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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 4,
- "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)",
- "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_MAP_RANGE",
- "description": "The range of of the grid of the COLVAR.",
- "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_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_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",
- "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_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_DISTANCE_FROM_PATH_DISTANCES_RMSD",
- "description": "Settings for DISTANCES_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_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"
- },
- "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_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"
- },
- "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_RANGE",
- "description": "The range of VARIABLE used for the parametrisation.",
- "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_RMSD",
- "description": "Settings for RMSD",
- "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_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.Quantity",
- "m_parent_index": 8,
- "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",
- "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_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/23/section_definitions/590",
- "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_FRAME",
- "sub_section": "/packages/23/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/23/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_COLVAR_DISTANCE_FUNCTION_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_DISTANCE_FUNCTION_POINT_TYPE",
- "description": "Chooses the type of geometrical point",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 596,
- "m_parent_sub_section": "section_definitions",
- "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_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.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_FUNCTION_POINT",
- "sub_section": "/packages/23/section_definitions/595",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "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_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",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "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_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",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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": [
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_COLVAR_DISTANCE_POINT_PLANE_POINT",
- "sub_section": "/packages/23/section_definitions/597",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 599,
- "m_parent_sub_section": "section_definitions",
- "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_COLVAR_DISTANCE_ATOMS",
- "description": "Specifies the indexes of atoms/points defining the distance.",
- "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_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",
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/546",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "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_COLVAR_GYRATION_RADIUS_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",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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",
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- "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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_GYRATION_RADIUS_POINT",
- "sub_section": "/packages/23/section_definitions/600",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 602,
- "m_parent_sub_section": "section_definitions",
- "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_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.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
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- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "m_parent_sub_section": "section_definitions",
- "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.Quantity",
- "m_parent_index": 0,
- "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.Quantity",
- "m_parent_index": 1,
- "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.Quantity",
- "m_parent_index": 2,
- "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.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_COLVAR_HBP_POINT",
- "sub_section": "/packages/23/section_definitions/602",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 604,
- "m_parent_sub_section": "section_definitions",
- "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_COLVAR_HYDRONIUM_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_HYDRONIUM_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_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.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": 605,
- "m_parent_sub_section": "section_definitions",
- "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_COLVAR_HYDRONIUM_HYDROGENS",
- "description": "Specify indexes of atoms 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_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
- "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_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
- "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_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
- "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_HYDRONIUM_PNH",
- "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": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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": 7,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_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": 0,
- "m_parent_sub_section": "quantities",
- "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": []
- },
- {
- "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",
- "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_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.Quantity",
- "m_parent_index": 3,
- "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.Quantity",
- "m_parent_index": 4,
- "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.Quantity",
- "m_parent_index": 5,
- "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.Quantity",
- "m_parent_index": 6,
- "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": 7,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_POPULATION_POINT",
- "sub_section": "/packages/23/section_definitions/606",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 608,
- "m_parent_sub_section": "section_definitions",
- "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_SUBSYS_COLVAR_QPARM_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_QPARM_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_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.Quantity",
- "m_parent_index": 3,
- "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": 609,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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_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_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_QPARM_POINT",
- "sub_section": "/packages/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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_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_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": 611,
- "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!",
- "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.",
- "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_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_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.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": 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)",
- "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.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/23/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/23/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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_ANGLE_POINT",
- "sub_section": "/packages/23/section_definitions/610",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 615,
- "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",
- "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",
- "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_BOND_ROTATION_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_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"
- },
- "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_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": 616,
- "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",
- "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.",
- "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_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_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.",
- "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_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/23/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": 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.!",
- "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": 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_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": 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.",
- "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_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_CONDITIONED_DISTANCE_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_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.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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/618",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 620,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_COORDINATION_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_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"
- },
- "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_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": 621,
- "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.",
- "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.",
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_REACTION_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_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"
- },
- "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_COORDINATION_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": 8,
- "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.",
- "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_COLVAR_COORDINATION_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": 10,
- "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.",
- "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_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.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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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_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_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": 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",
- "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_FUNCTION_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_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.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)",
- "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": 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_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_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.Quantity",
- "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_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/23/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": 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",
- "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_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_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.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.",
- "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_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/23/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_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.",
- "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_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_REACTION_PATH_COLVAR_DISTANCE_POINT",
- "sub_section": "/packages/23/section_definitions/622",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 628,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_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_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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 629,
- "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.",
- "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.",
- "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/23/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",
- "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_HBP_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_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.Quantity",
- "m_parent_index": 3,
- "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)",
- "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_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).",
- "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_HBP_NPOINTS",
- "description": "The number of points in the path",
- "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_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.Quantity",
- "m_parent_index": 3,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_HBP_POINT",
- "sub_section": "/packages/23/section_definitions/630",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 632,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_HYDRONIUM_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_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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 633,
- "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.",
- "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.",
- "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_HYDRONIUM_LAMBDA",
- "description": "Specify the LAMBDA parameter in the hydronium function.",
- "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_HYDRONIUM_NH",
- "description": "Specify the NH parameter in the hydronium function.",
- "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_HYDRONIUM_OXYGENS",
- "description": "Specify indexes of atoms building the coordination variable.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "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_HYDRONIUM_QNH",
- "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": 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.",
- "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_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_REACTION_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_REACTION_PATH_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_REACTION_PATH_COLVAR_HYDRONIUM_POINT",
- "sub_section": "/packages/23/section_definitions/632",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 634,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_POPULATION_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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 635,
- "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.",
- "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.",
- "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_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_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.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.",
- "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_REACTION_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.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_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": 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/23/section_definitions/634",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 636,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_QPARM_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_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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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_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_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/23/section_definitions/636",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 638,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_RING_PUCKERING_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_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.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",
- "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": 639,
- "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.",
- "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.",
- "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_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.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/23/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_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",
- "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_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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/640",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 642,
- "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.",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/641",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 643,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_TORSION_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_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": []
- },
- {
- "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",
- "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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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": 0,
- "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.",
- "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_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
- "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_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"
- },
- "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_U_MIXED_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_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": []
- },
- {
- "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_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_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"
- },
- "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/23/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_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"
- },
- "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_WC_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_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"
- },
- "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_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": 648,
- "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.",
- "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).",
- "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_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_REACTION_PATH_COLVAR_WC_POINT",
- "sub_section": "/packages/23/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": 0,
- "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",
- "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_XYZ_DIAG_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_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"
- },
- "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_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": 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_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.",
- "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_XYZ_DIAG_ATOM",
- "description": "Specifies the index of the atom/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_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"
- },
- "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_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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_XYZ_OUTERDIAG_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_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"
- },
- "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_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": 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.",
- "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_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"
- },
- "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_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_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"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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_sub_section": "quantities",
- "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": 0,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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": 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.",
- "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_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"
- },
- "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_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"
- },
- "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_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.Quantity",
- "m_parent_index": 4,
- "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)",
- "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_REACTION_PATH_MAP_RANGE",
- "description": "The range of of the grid of the COLVAR.",
- "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_REACTION_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": 657,
- "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.",
- "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",
- "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_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",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 7,
- "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.",
- "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/23/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/23/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/23/section_definitions/656",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 658,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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": 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.",
- "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_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.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/23/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_sub_section": "quantities",
- "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"
- },
- "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_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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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_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/23/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": 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",
- "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_TORSION_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_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": []
- },
- {
- "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": 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_sub_section": "quantities",
- "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/23/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_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.",
- "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_U_MIXED_ENERGY_FUNCTION",
- "description": "Specifies the functional form of the collective variable in mathematical notation.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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_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": 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/23/section_definitions/665",
- "repeats": true
- }
- ]
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- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
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- "description": "Parameter used for computing the cutoff radius for searching the wannier centres\naround an atom",
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- "description": "Specifies the weights for a weighted geometrical center. Default is 1/natoms for\nevery atom",
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- "description": "Enables the possibility to use geometrical centers instead of single atoms to define colvars",
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- "description": "Chooses the type of geometrical point",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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.Section",
- "m_parent_index": 675,
- "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",
- "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.",
- "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_CORE_COORD_SCALED",
- "description": "Specify if the coordinateds in input are scaled.",
- "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_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.",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 678,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_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"
- },
- "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_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"
- },
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 680,
- "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.",
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_DFT_PLUS_U_L",
- "description": "Angular momentum quantum number of theorbitals to which the correction is applied",
- "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_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/23/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",
- "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": 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)",
- "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": 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_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 686,
- "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)",
- "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",
- "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_AUX_BASIS_FIT_NORMALIZATION",
- "description": "The normalization of the basis set for auxiliary density matrix method",
- "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_AUX_BASIS_NORMALIZATION",
- "description": "The normalization of the auxliliary basis set",
- "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_KIND_AUX_BASIS_SET",
- "description": "The auxliliary basis set (GTO type)",
- "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_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.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",
- "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_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.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 8,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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)",
- "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_KIND_GEMINAL_BASIS_SET",
- "description": "The Geminal Gaussian basis set to be used in HF exchange fitting",
- "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_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.Quantity",
- "m_parent_index": 13,
- "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",
- "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_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.Quantity",
- "m_parent_index": 15,
- "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",
- "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_KIND_KG_POTENTIAL",
- "description": "The name of the non-additive atomic kinetic energy potential.",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
- "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]",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "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",
- "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_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.Quantity",
- "m_parent_index": 24,
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_BASIS",
- "sub_section": "/packages/23/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/23/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/23/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/23/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/23/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/23/section_definitions/685",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 687,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 688,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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/23/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/23/section_definitions/688",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 690,
- "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",
- "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",
- "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_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.",
- "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_SHELL_COORD_SCALED",
- "description": "Specify if the coordinateds in input are scaled.",
- "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_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": 0,
- "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.",
- "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_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.",
- "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_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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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": 0,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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.",
- "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": 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.",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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": 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",
- "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_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",
- "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_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": 0,
- "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",
- "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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 703,
- "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.",
- "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",
- "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_TOPOLOGY_GENERATE_TORSION_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": 704,
- "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",
- "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",
- "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_TOPOLOGY_GENERATE_BONDLENGTH_MIN",
- "description": "Minimum distance to generate neighbor lists to build connectivity",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.Quantity",
- "m_parent_index": 5,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/703",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 705,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_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",
- "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_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",
- "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_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",
- "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_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES_ANGLES",
- "sub_section": "/packages/23/section_definitions/705",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
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- "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",
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- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
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- }
- ]
- },
- {
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- "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",
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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_FORCE_EVAL_SUBSYS_TOPOLOGY_MOL_SET_MERGE_MOLECULES",
- "sub_section": "/packages/23/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/23/section_definitions/710",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 712,
- "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.",
- "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.",
- "type": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "Read MM charges from the OCCUP field of PDB file.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_TOPOLOGY_COORD_FILE_FORMAT",
- "description": "Set up the way in which coordinates will be read.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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.",
- "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_TOPOLOGY_EXCLUDE_VDW",
- "description": "Specifies which kind of Van der Waals interaction to skip.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "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": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": {
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- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/693",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- },
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_FORCE_EVAL_SUBSYS_TOPOLOGY_DUMP_PSF",
- "sub_section": "/packages/23/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/23/section_definitions/696",
- "repeats": true
- },
- {
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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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- "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",
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- "m_parent_index": 0,
- "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.",
- "type": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
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- "description": "a subsystem: coordinates, topology, molecules and cell",
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- },
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- },
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- },
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- },
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- },
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- "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": 0,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 721,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 722,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_GLOBAL_ECHO_ALL_HOSTS",
- "description": "Echo a list of hostname and pid for all MPI processes.",
- "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_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.Quantity",
- "m_parent_index": 7,
- "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).",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "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.",
- "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_GLOBAL_PREFERRED_DIAG_LIBRARY",
- "description": "Specifies the DIAGONALIZATION library. If not availabe ....",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_GLOBAL_PRINT_LEVEL",
- "description": "How much output is written out.",
- "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_GLOBAL_PROGRAM_NAME",
- "description": "Which program should be run",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "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,...",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
- "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.",
- "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_GLOBAL_TRACE_MASTER",
- "description": "For parallel TRACEd runs: only the master node writes output.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "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.",
- "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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/722",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 724,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 725,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 726,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 727,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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_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": 728,
- "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",
- "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.",
- "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_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": []
- },
- {
- "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.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": 729,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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",
- "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_OPTIMIZE_BAND_DIIS_MAX_STEPS",
- "description": "Specify the maximum number of optimization steps",
- "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_OPTIMIZE_BAND_DIIS_N_DIIS",
- "description": "Number of history vectors to be used with DIIS",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "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"
- },
- "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_DIIS_DIIS_INFO",
- "sub_section": "/packages/23/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.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",
- "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_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": 732,
- "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.",
- "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",
- "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_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": []
- },
- {
- "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": 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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_BAND_OPTIMIZE_BAND_MD_TEMPERATURE",
- "description": "Specify the initial temperature",
- "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_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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_DIIS",
- "sub_section": "/packages/23/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/23/section_definitions/733",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 735,
- "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",
- "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.",
- "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_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",
- "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_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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)",
- "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",
- "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_sub_section": "quantities",
- "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.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_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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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",
- "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": 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",
- "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_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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "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": 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.",
- "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_BAND_BAND_TYPE",
- "description": "Specifies the type of BAND calculation",
- "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_K_SPRING",
- "description": "Specify the value of the spring constant",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/section_definitions/727",
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- "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": [
- {
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- "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.",
- "type": {
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- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
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- "shape": []
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": 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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "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": [
- {
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- "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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- }
- ]
- },
- {
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- "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.",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "repeats": true
- },
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- }
- ]
- },
- {
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- "m_parent_index": 747,
- "m_parent_sub_section": "section_definitions",
- "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_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.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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/746",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 748,
- "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",
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 749,
- "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.",
- "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.",
- "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_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.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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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.",
- "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_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.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.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": 11,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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",
- "sub_section": "/packages/23/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_CELL_OPT_CG",
- "sub_section": "/packages/23/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_CELL_OPT_LBFGS",
- "sub_section": "/packages/23/section_definitions/748",
- "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.Section",
- "m_parent_index": 751,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_CONSTRAINT_COLLECTIVE_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
- "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_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": []
- },
- {
- "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.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/750",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 752,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "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_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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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!",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 756,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.",
- "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_CONSTRAINT_FIXED_ATOMS_MOLNAME",
- "description": "Specifies the name of the molecule to fix",
- "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_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"
- },
- "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_FIXED_ATOMS_RESTRAINT",
- "sub_section": "/packages/23/section_definitions/755",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 757,
- "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",
- "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.",
- "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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_G3X3_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/757",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 759,
- "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",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 760,
- "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.",
- "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",
- "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_CONSTRAINT_G4X6_DISTANCES",
- "description": "The constrained distances' values.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_G4X6_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
- "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_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.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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/759",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 761,
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "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_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": 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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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/23/section_definitions/761",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 763,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 764,
- "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",
- "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.",
- "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_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",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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",
- "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_CONSTRAINT_VIRTUAL_SITE_INTERMOLECULAR",
- "description": "Specify if the constraint/restraint is intermolecular.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_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"
- },
- "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/23/section_definitions/764",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 766,
- "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.",
- "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.",
- "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_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"
- },
- "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",
- "sub_section": "/packages/23/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_CONSTRAINT_COLVAR_RESTART",
- "sub_section": "/packages/23/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_CONSTRAINT_CONSTRAINT_INFO",
- "sub_section": "/packages/23/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_CONSTRAINT_FIX_ATOM_RESTART",
- "sub_section": "/packages/23/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_CONSTRAINT_FIXED_ATOMS",
- "sub_section": "/packages/23/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/23/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/23/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/23/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/23/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/23/section_definitions/765",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 767,
- "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.",
- "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.",
- "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_DRIVER_PORT",
- "description": "Port number for the i-PI server.",
- "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_DRIVER_UNIX",
- "description": "Use a UNIX socket rather than an INET socket.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 768,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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)",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 769,
- "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.",
- "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.",
- "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_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": []
- },
- {
- "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": 3,
- "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)",
- "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_WEIGHTS_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": 770,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.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",
- "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_OUTER_ATOMS",
- "description": "Specifies the list of atoms that should remain far from the central atom.",
- "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_FLEXIBLE_PARTITIONING_OUTER_RADIUS",
- "description": "radius of the outer wall",
- "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_FLEXIBLE_PARTITIONING_SMOOTH_WIDTH",
- "description": "Sets the width of the smooth counting function.",
- "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_FLEXIBLE_PARTITIONING_STRENGTH",
- "description": "Sets the force constant of the repulsive harmonic potential",
- "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_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/23/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/23/section_definitions/769",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 771,
- "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.",
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 772,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": []
- },
- {
- "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": 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_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_FS_DEFAULT_KEYWORD",
- "description": "Specified the theta",
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS0_DEFAULT_KEYWORD",
- "description": "Specified the positions",
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_SS_DEFAULT_KEYWORD",
- "description": "Specified the theta",
- "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_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_FREE_ENERGY_METADYN_EXT_LAGRANGE_VVP_DEFAULT_KEYWORD",
- "description": "Specified the velocities",
- "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_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)",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_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.Quantity",
- "m_parent_index": 1,
- "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.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": 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_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",
- "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_METADYN_METAVAR_WALL_TYPE",
- "description": "Specify the type of wall",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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.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_FREE_ENERGY_METADYN_METAVAR_WALL",
- "sub_section": "/packages/23/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_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.",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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.",
- "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_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/23/section_definitions/783",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 785,
- "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.",
- "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",
- "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"
- },
- "shape": []
- },
- {
- "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.",
- "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_DO_HILLS",
- "description": "This keyword enables the spawning of the hills. Default .FALSE.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "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.",
- "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"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/788",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 790,
- "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.",
- "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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 791,
- "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.",
- "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",
- "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/23/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/23/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_sub_section": "quantities",
- "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/23/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/23/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/23/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/23/section_definitions/792",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 794,
- "m_parent_sub_section": "section_definitions",
- "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_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.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)",
- "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"
- },
- "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_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.",
- "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_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.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_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"
- },
- "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_RESTART",
- "sub_section": "/packages/23/section_definitions/794",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 796,
- "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.",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 797,
- "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.",
- "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.",
- "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_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"
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- "shape": []
- }
- ]
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- "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_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": [
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- }
- ]
- },
- {
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- "m_parent_sub_section": "section_definitions",
- "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_GEO_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.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.",
- "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_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": [
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- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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_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.",
- "type": {
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- {
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- "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"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": {
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- "shape": []
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- {
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- "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"
- },
- "shape": []
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- "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": {
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- "type_data": "str"
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- "shape": []
- }
- ]
- },
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- "name": "x_cp2k_section_input_MOTION_GEO_OPT_TRANSITION_STATE_DIMER_ROT_OPT_BFGS",
- "description": "Provides parameters to tune the BFGS optimization",
- "quantities": [
- {
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- "m_parent_index": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
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- "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": {
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- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/802",
- "repeats": true
- }
- ]
- },
- {
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- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- }
- ]
- },
- {
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- "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": [
- {
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- "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": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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_def": "nomad.metainfo.metainfo.Quantity",
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- "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_def": "nomad.metainfo.metainfo.Quantity",
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- "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": []
- }
- ]
- },
- {
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- "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",
- "quantities": [
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/804",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
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- }
- ]
- },
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- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "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/23/section_definitions/806",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": 0,
- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
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- "description": "Convergence criterium (overrides the general ones):Requested norm threshold of the\ngradient multiplied by the approximate Hessian.",
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- "description": "Convergence criterium (overrides the general ones):Requested relative error on the\nobjective functionof the optimizer (the energy)",
- "type": {
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- "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).",
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- "type": {
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- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
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- "quantities": [
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- "description": "The probability of attempting an AVBMC swap move on each molecule type.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "description": "The probability of attempting a molecule rotation of a given molecule type.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "description": "The probability of attempting a molecule swap of a given molecule type.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "The probability of attempting a conformational change of a given molecule type.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "description": "The probability of attempting a molecule translation of a given molecule type.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
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- "m_def": "nomad.metainfo.metainfo.Section",
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- "quantities": [
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- "type": {
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- "shape": []
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- "description": "The probability of attempting a hybrid MC move.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "description": "The probability of attempting a conformational change.",
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- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "The probability of attempting a molecule translation.",
- "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_MC_MOVE_PROBABILITIES_PMVOLUME",
- "description": "The probability of attempting a volume move.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/817",
- "repeats": true
- },
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- }
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- "m_parent_sub_section": "section_definitions",
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- "description": "Frequency for updating move maximum displacements.",
- "quantities": [
- {
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- "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.",
- "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_MC_MOVE_UPDATES_IUPVOLUME",
- "description": "Every iupvolume steps update maximum volume displacement.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
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- "description": "This section sets parameters to set up a MonteCarlo calculation.",
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- "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.",
- "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_MC_CELL_FILE_NAME",
- "description": "The file to print current cell length info to.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "description": "The file to print current energies to.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "description": "Specify the type of simulation",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_IPRINT",
- "description": "Prints coordinate/cell/etc information every IPRINT steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MC_LBIAS",
- "description": "Dictates if we presample moves with a different potential.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "Makes nstep in terms of steps, instead of cycles.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "The file to print current maximum displacement info to.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "description": "The file to print the number of molecules to.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "The file to print the move statistics to.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "Specifies the number of classical moves between energy evaluations.",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- },
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- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "name": "x_cp2k_input_MOTION_MC_PRESSURE",
- "description": "The pressure for NpT simulations, in bar.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "description": "Number of random numbers from the acceptance/rejection stream to skip",
- "type": {
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- "type_data": "str"
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- "shape": []
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- "name": "x_cp2k_input_MOTION_MC_RESTART_FILE_NAME",
- "description": "Name of the restart file for MC information.",
- "type": {
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- "shape": []
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- "shape": []
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- "shape": []
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- "shape": []
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- "quantities": [
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- "type": {
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- "shape": []
- },
- {
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": []
- }
- ]
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- "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": [
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- "m_parent_index": 0,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
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- "shape": []
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- {
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- "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": {
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- "type_data": "str"
- },
- "shape": []
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- {
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- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
- "type": {
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- "type_data": "str"
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- "shape": []
- },
- {
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- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_FAST_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- }
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- "description": "Specify the thermostat used for the constant temperature ensembles.",
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- "type": {
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- "shape": []
- },
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- "description": "Specifies the name of the molecules to thermostat",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- "description": "In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated",
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- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
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- "description": "Specify positions of the system",
- "type": {
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- "type_data": "str"
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- "shape": []
- }
- ]
- },
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- "description": "The forces for NOSE HOOVER used for restart",
- "quantities": [
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- "name": "x_cp2k_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE_FORCE_DEFAULT_KEYWORD",
- "description": "Specify masses of the system",
- "type": {
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- "shape": []
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- "description": "The masses for NOSE HOOVER used for restart",
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- "description": "Specify masses of the system",
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- "description": "The velocities for NOSE HOOVER used for restart",
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- "description": "Specify velocities of the system",
- "type": {
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- },
- "shape": []
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- ]
- },
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- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW_NOSE",
- "description": "paramameters of the Nose Hoover thermostat chain",
- "quantities": [
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- "m_parent_sub_section": "quantities",
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- "description": "length of the Nose-Hoover chain",
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- {
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- "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": {
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- "type_data": "str"
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- "shape": []
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- {
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- "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"
- },
- "shape": []
- },
- {
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- "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",
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- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
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- "description": "Specify thermostat type and parameters controlling the thermostat.",
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- "type_data": "str"
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- "shape": []
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- "description": "Specify the thermostat used for the constant temperature ensembles.",
- "type": {
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- "type_data": "str"
- },
- "shape": []
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- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/829",
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- },
- {
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- "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"
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- "shape": []
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- {
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- "description": "Temperature in K used to control the fast degrees of freedom",
- "type": {
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- "type_data": "str"
- },
- "shape": []
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- {
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- "description": "Temperature in K used to control the slow degrees of freedom",
- "type": {
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- "type_data": "str"
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- "shape": []
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- {
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- "shape": []
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_ADIABATIC_DYNAMICS_THERMOSTAT_SLOW",
- "sub_section": "/packages/23/section_definitions/835",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 837,
- "m_parent_sub_section": "section_definitions",
- "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_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",
- "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_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",
- "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_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",
- "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_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",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "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",
- "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": 838,
- "m_parent_sub_section": "section_definitions",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_COLVARS",
- "description": "COLVARS averages",
- "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_AVERAGES_RESTART_AVERAGES_AVE_ECONS",
- "description": "CONSTANT ENERGY average",
- "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_AVERAGES_RESTART_AVERAGES_AVE_MMATRIX",
- "description": "METRIC TENSOR averages",
- "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_AVERAGES_RESTART_AVERAGES_AVE_PRESS",
- "description": "PRESSURE average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_CNSTR",
- "description": "PV CONSTRAINTS average",
- "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_AVERAGES_RESTART_AVERAGES_AVE_PV_FOCK_4C",
- "description": "PV XC average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_KIN",
- "description": "PV KINETIC average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_TOT",
- "description": "PV TOTAL average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_VIR",
- "description": "PV VIRIAL average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_PV_XC",
- "description": "PV XC average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVE_PXX",
- "description": "P_{XX} average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEALPHA",
- "description": "ALPHA cell angle average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEBETA",
- "description": "BETA cell angle average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVECELL_A",
- "description": "CELL VECTOR A average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVECELL_B",
- "description": "CELL VECTOR B average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVECELL_C",
- "description": "CELL VECTOR C average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVECPU",
- "description": "CPU average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEGAMMA",
- "description": "GAMMA cell angle average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEHUGONIOT",
- "description": "HUGONIOT average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEKIN_QM",
- "description": "QM KINETIC ENERGY average in QMMM runs",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEKIN",
- "description": "KINETIC ENERGY average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVEPOT",
- "description": "POTENTIAL ENERGY average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVETEMP_BARO",
- "description": "BAROSTAT TEMPERATURE average",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVETEMP_QM",
- "description": "QM TEMPERATURE average in QMMM runs",
- "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_MD_AVERAGES_RESTART_AVERAGES_AVETEMP",
- "description": "TEMPERATURE average",
- "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_MOTION_MD_AVERAGES_RESTART_AVERAGES_AVEVOL",
- "description": "VOLUME average",
- "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_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": 0,
- "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.",
- "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_AVERAGES_AVERAGE_COLVAR",
- "description": "Switch for computing the averages of COLVARs.",
- "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_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/23/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/23/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": 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_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": 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.",
- "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_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.",
- "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": 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.",
- "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_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/23/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/23/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_sub_section": "quantities",
- "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": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 846,
- "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.",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_CSVR_RNG_INIT",
- "sub_section": "/packages/23/section_definitions/844",
- "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/23/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": 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",
- "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_sub_section": "quantities",
- "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": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 850,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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",
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- "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_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
- "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_BAROSTAT_THERMOSTAT_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
- "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_BAROSTAT_THERMOSTAT_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
- "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_BAROSTAT_THERMOSTAT_NOSE_YOSHIDA",
- "description": "order of the yoshida integretor used for the thermostat",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_NOSE_COORD",
- "sub_section": "/packages/23/section_definitions/851",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_MD_BAROSTAT_THERMOSTAT_AD_LANGEVIN",
- "sub_section": "/packages/23/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/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_BAROSTAT_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": 858,
- "m_parent_sub_section": "section_definitions",
- "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_MD_BAROSTAT_PRESSURE",
- "description": "Initial pressure",
- "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_BAROSTAT_TEMP_TOL",
- "description": "Maximum oscillation of the Barostat temperature imposed by rescaling.",
- "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_BAROSTAT_TEMPERATURE",
- "description": "Barostat initial temperature. If not set, the ensemble temperature is used\ninstead.",
- "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_BAROSTAT_TIMECON",
- "description": "Barostat time constant",
- "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_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/23/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/23/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/23/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_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>",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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/23/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"
- },
- "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.",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_MSST_GAMMA",
- "description": "Damping coefficient for cell volume",
- "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_MSST_PRESSURE",
- "description": "Initial pressure",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 863,
- "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.",
- "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",
- "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_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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 864,
- "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.",
- "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).",
- "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_DISPLACEMENT_TOL",
- "description": "Lower limit to define displaced atoms",
- "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_MSD_PER_KIND",
- "description": "Set up the calculation of the MSD for each atomic kind",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_REFTRAJ_MSD_REF0_FILENAME",
- "description": "Specify the filename where the initial reference configuration is stored.",
- "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_MD_REFTRAJ_MSD_SECTION_PARAMETERS",
- "description": "controls the activation of core-level spectroscopy simulations",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_DEFINE_REGION",
- "sub_section": "/packages/23/section_definitions/863",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 865,
- "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.",
- "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).",
- "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_EVAL_ENERGY_FORCES",
- "description": "Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_MD_REFTRAJ_STRIDE",
- "description": "Stride in number of snapshot for the reftraj analysis",
- "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_REFTRAJ_TRAJ_FILE_NAME",
- "description": "Specify the filename where the trajectory is stored.",
- "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_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/23/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": 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.",
- "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": 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.",
- "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_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.",
- "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_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.",
- "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_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/23/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/23/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_sub_section": "quantities",
- "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": 0,
- "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.",
- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/section_definitions/871",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 873,
- "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.",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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",
- "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_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": 0,
- "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",
- "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_sub_section": "quantities",
- "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": 0,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 877,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_SHELL_THERMOSTAT_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
- "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_SHELL_THERMOSTAT_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
- "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_SHELL_THERMOSTAT_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
- "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_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/23/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/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/section_definitions/882",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 884,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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": 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.",
- "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_THERMAL_REGION_DEFINE_REGION_LIST",
- "description": "Specifies a list of atoms belonging to the region.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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.",
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- "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.",
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- "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.",
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- "description": "Information to initialize the Ad-Langevin thermostat DOF CHI",
- "quantities": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "description": "Specify an initial thermostat DOF CHI for Ad-Langevin thermostat.",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- }
- ]
- },
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- "m_parent_sub_section": "quantities",
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- "description": "Specify an initial thermostat DOF MASS for Ad-Langevin thermostat.",
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- "shape": []
- }
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- "description": "Parameters of the adaptive-Langevin thermostat.",
- "quantities": [
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- "m_parent_sub_section": "quantities",
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- "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": {
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- "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.",
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- "shape": []
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- ],
- "sub_sections": [
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- }
- ]
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- "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_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_CSVR_RNG_INIT_DEFAULT_KEYWORD",
- "description": "Specify an initial RNG stream record",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- }
- ]
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- {
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- "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",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "description": "Parameters of the canonical sampling through velocity rescaling thermostat.",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- ],
- "sub_sections": [
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- },
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- }
- ]
- },
- {
- "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",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
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- "type_data": "str"
- },
- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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": {
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- "type_data": "str"
- },
- "shape": []
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- ]
- },
- {
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- "name": "x_cp2k_section_input_MOTION_MD_THERMOSTAT_GLE_RNG_INIT",
- "description": "Information to initialize the parallel random number generator streams",
- "quantities": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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": [
- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_GLE_S_DEFAULT_KEYWORD",
- "description": "Specify s variable for GLE thermostat",
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- "shape": []
- }
- ]
- },
- {
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- "shape": []
- }
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- "description": "paramameters of the gle thermostat. This section can be generated from https://epfl- cosmo.github.io/gle4md/index.html?page=matrix",
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- "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.",
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- {
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- "description": "scaling factor for matrix A (for generic matrix A, depends on the characteristic\nfrequency of the system).",
- "type": {
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- },
- "shape": []
- },
- {
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- "description": "C matrix",
- "type": {
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- "shape": []
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- {
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- "description": "Size of the gle matrix",
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- },
- "shape": []
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- ],
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- "description": "The positions for NOSE HOOVER used for restart",
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- "m_parent_sub_section": "quantities",
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- "description": "Specify positions of the system",
- "type": {
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- },
- "shape": []
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- {
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- "description": "Specify masses of the system",
- "type": {
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- },
- "shape": []
- }
- ]
- },
- {
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- "description": "The masses for NOSE HOOVER used for restart",
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- "description": "Specify masses of the system",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "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": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "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_MD_THERMOSTAT_NOSE_LENGTH",
- "description": "length of the Nose-Hoover chain",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_MTS",
- "description": "number of multiple timesteps to be used for the NoseHoover chain",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_NOSE_TIMECON",
- "description": "timeconstant of the thermostat chain",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "m_parent_sub_section": "quantities",
- "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": [
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- },
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- "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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_THERMOSTAT_REGION",
- "description": "Determines the region each thermostat is attached to.",
- "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_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/23/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/23/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/23/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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_MD_VELOCITY_SOFTENING_ALPHA",
- "description": "Mixing factor used for updating velocities.",
- "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_VELOCITY_SOFTENING_DELTA",
- "description": "Displacement used to obtain y.",
- "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_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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.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",
- "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_MD_ENSEMBLE",
- "description": "The ensemble/integrator that you want to use for MD propagation",
- "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_MD_SCALE_TEMP_KIND",
- "description": "When necessary rescale the temperature per each kind separately",
- "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_MD_STEP_START_VAL",
- "description": "The starting step value for the MD",
- "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_MD_STEPS",
- "description": "The number of MD steps to perform",
- "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_MD_TEMP_KIND",
- "description": "Compute the temperature per each kind separately",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_MD_TIME_START_VAL",
- "description": "The starting timer value for the MD",
- "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_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/23/section_definitions/836",
- "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/23/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/23/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/23/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/23/section_definitions/861",
- "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/23/section_definitions/862",
- "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/23/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/23/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/23/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/23/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/23/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/23/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_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": 0,
- "m_parent_sub_section": "quantities",
- "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/23/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/23/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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "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.",
- "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": 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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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/23/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/23/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/23/section_definitions/911",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 913,
- "m_parent_sub_section": "section_definitions",
- "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_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": 0,
- "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>",
- "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": 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",
- "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_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",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "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": 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)",
- "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_HELIUM_RHO_NBIN",
- "description": "Number of bins",
- "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_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"
- },
- "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_RHO_CUBE_DATA",
- "sub_section": "/packages/23/section_definitions/918",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 920,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PINT_HELIUM_CELL_SHAPE",
- "description": "PBC unit cell shape for helium",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "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!)",
- "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_HELIUM_HELIUM_ONLY",
- "description": "Simulate helium solvent only, disregard solute entirely",
- "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_HELIUM_INOROT",
- "description": "Number of MC iterations at the same time slice(s)",
- "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_HELIUM_IROT",
- "description": "how often to reselect the time slice(s) to work on",
- "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_PINT_HELIUM_MAX_PERM_CYCLE",
- "description": "how large cyclic permutations to try",
- "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_PINT_HELIUM_NATOMS",
- "description": "Number of helium atoms",
- "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_HELIUM_NBEADS",
- "description": "Number of helium path integral beads",
- "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_PINT_HELIUM_NUM_ENV",
- "description": "Number of independent helium environments (only for restarts, do not set\nexplicitly)",
- "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_PINT_HELIUM_PERIODIC",
- "description": "Use periodic boundary conditions for helium",
- "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_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_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/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/920",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 922,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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/23/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/23/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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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.",
- "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_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"
- },
- "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_BEADS",
- "sub_section": "/packages/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/927",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 929,
- "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.",
- "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",
- "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_PRINT_CELL_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.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.",
- "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_CELL_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_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_CELL_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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CELL_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_CELL_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_CELL_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_CELL_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_CELL_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_CELL_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_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.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.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.Section",
- "m_parent_index": 930,
- "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.",
- "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.",
- "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_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",
- "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_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",
- "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_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",
- "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_CELL_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_CELL_EACH",
- "sub_section": "/packages/23/section_definitions/929",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 931,
- "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.",
- "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",
- "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_PRINT_CORE_FORCES_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.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.",
- "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_CORE_FORCES_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.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.",
- "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_CORE_FORCES_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_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.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_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": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_FORCES_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_CORE_FORCES_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_CORE_FORCES_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_CORE_FORCES_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_CORE_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_CORE_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": 932,
- "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",
- "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.",
- "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_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",
- "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_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",
- "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_CORE_FORCES_FORMAT",
- "description": "Specifies the format of the output file for the forces on cores.",
- "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_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",
- "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_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_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",
- "type_data": "str"
- },
- "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/23/section_definitions/931",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 933,
- "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.",
- "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",
- "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_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.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.",
- "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_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.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.",
- "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_TRAJECTORY_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.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.",
- "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_CORE_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_CORE_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_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.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",
- "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_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_CORE_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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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)",
- "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_CORE_TRAJECTORY_CHARGE_OCCUP",
- "description": "Write the MM charges to the OCCUP field of the PDB 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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
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- "description": "Specifies the format of the output file for the trajectory of cores.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_TRAJECTORY_SECTION_PARAMETERS",
- "description": "Level starting at which this proprety is printed",
- "type": {
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- "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_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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "repeats": true
- }
- ]
- },
- {
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- "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_CORE_VELOCITIES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "Iteration level for the Cell optimization steps.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_CORE_VELOCITIES_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_CORE_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_CORE_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",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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",
- "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.",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "sub_section": "/packages/23/section_definitions/935",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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.",
- "quantities": [
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_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.Quantity",
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- "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.Quantity",
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- "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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_FORCE_MIXING_LABELS_EACH_QS_SCF",
- "description": "Iteration level for the SCF Steps.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.Section",
- "m_parent_index": 938,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "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_FORCE_MIXING_LABELS_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_FORCE_MIXING_LABELS_EACH",
- "sub_section": "/packages/23/section_definitions/937",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 939,
- "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.",
- "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",
- "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_PRINT_FORCES_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.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.",
- "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_FORCES_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.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.",
- "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_FORCES_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.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.",
- "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_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.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.",
- "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_FORCES_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_FORCES_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_FORCES_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_FORCES_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_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_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": 0,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_FORCES_FORMAT",
- "description": "Specifies the format of the output file for the forces.",
- "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_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": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_MIXED_ENERGIES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_MIXED_ENERGIES_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_MIXED_ENERGIES_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_MIXED_ENERGIES_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_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.Quantity",
- "m_parent_index": 10,
- "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.Quantity",
- "m_parent_index": 11,
- "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.Quantity",
- "m_parent_index": 12,
- "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": 13,
- "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",
- "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_MIXED_ENERGIES_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": 942,
- "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",
- "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.",
- "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_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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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/23/section_definitions/941",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 943,
- "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.",
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "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.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",
- "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_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_RESTART_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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_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_RESTART_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_RESTART_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_RESTART_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_RESTART_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",
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- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.Quantity",
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- "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",
- "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_RESTART_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": 944,
- "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.",
- "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",
- "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_PRINT_RESTART_HISTORY_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.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.",
- "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_RESTART_HISTORY_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.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.",
- "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_RESTART_HISTORY_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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_RESTART_HISTORY_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_RESTART_HISTORY_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",
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- "m_parent_sub_section": "quantities",
- "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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.Quantity",
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- "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",
- "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_RESTART_HISTORY_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_RESTART_HISTORY_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 945,
- "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.",
- "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.",
- "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_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",
- "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_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",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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_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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": 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.",
- "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_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_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.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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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"
- },
- "shape": []
- },
- {
- "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",
- "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_SHELL_FORCES_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
- "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_SHELL_FORCES_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.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.",
- "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_SHELL_FORCES_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.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.",
- "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_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.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": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "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_SHELL_FORCES_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_SHELL_FORCES_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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 948,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_SHELL_FORCES_FORMAT",
- "description": "Specifies the format of the output file for the forces on shells.",
- "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_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",
- "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_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.Quantity",
- "m_parent_index": 6,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/947",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 949,
- "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.",
- "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",
- "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_PRINT_SHELL_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.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.",
- "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_SHELL_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.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.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_SHELL_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_SHELL_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_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.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "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_SHELL_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_SHELL_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 950,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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)",
- "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_SHELL_TRAJECTORY_CHARGE_OCCUP",
- "description": "Write the MM charges to the OCCUP field of the PDB 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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_SHELL_TRAJECTORY_FORMAT",
- "description": "Specifies the format of the output file for the trajectory of shells.",
- "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_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"
- },
- "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_TRAJECTORY_EACH",
- "sub_section": "/packages/23/section_definitions/949",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 951,
- "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.",
- "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",
- "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_PRINT_SHELL_VELOCITIES_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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",
- "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_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.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_SHELL_VELOCITIES_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_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.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "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",
- "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_SHELL_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_SHELL_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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 952,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_SHELL_VELOCITIES_FORMAT",
- "description": "Specifies the format of the output file for the velocities of shells.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
- {
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- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_SHELL_VELOCITIES_EACH",
- "sub_section": "/packages/23/section_definitions/951",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 953,
- "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.",
- "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",
- "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_PRINT_STRESS_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.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.",
- "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_STRESS_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRESS_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_STRESS_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_STRESS_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_STRESS_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_STRESS_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_STRESS_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_STRESS_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_STRESS_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_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": 0,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PRINT_STRESS_EACH",
- "sub_section": "/packages/23/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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "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_STRUCTURE_DATA_EACH_CELL_OPT",
- "description": "Iteration level for the Cell optimization steps.",
- "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_STRUCTURE_DATA_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.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_STRUCTURE_DATA_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_STRUCTURE_DATA_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_STRUCTURE_DATA_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_STRUCTURE_DATA_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_STRUCTURE_DATA_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_STRUCTURE_DATA_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_STRUCTURE_DATA_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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 956,
- "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).",
- "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.",
- "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_PRINT_STRUCTURE_DATA_ANGLE",
- "description": "Print the angle formed by the atoms specified by their indices",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "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",
- "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_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.Quantity",
- "m_parent_index": 5,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "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/23/section_definitions/955",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 957,
- "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.",
- "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",
- "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_PRINT_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.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.",
- "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_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.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.",
- "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_TRAJECTORY_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.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.",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 958,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.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.",
- "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_TRAJECTORY_FORMAT",
- "description": "Specifies the format of the output file for the trajectory.",
- "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_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_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_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"
- },
- "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_TRAJECTORY_EACH",
- "sub_section": "/packages/23/section_definitions/957",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 959,
- "m_parent_sub_section": "section_definitions",
- "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_MOTION_PRINT_TRANSLATION_VECTOR_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
- "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_PRINT_TRANSLATION_VECTOR_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
- "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_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_TRANSLATION_VECTOR_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.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_TRANSLATION_VECTOR_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_TRANSLATION_VECTOR_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_TRANSLATION_VECTOR_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_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.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.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.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.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.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": 960,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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/23/section_definitions/959",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 961,
- "m_parent_sub_section": "section_definitions",
- "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_MOTION_PRINT_VELOCITIES_EACH_BAND",
- "description": "Iteration level for the Band Calculation Steps",
- "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_PRINT_VELOCITIES_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "description": "Iteration level for the Energy Perturbation (EP) linear solver",
- "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_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.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_PRINT_VELOCITIES_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_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": 962,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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.",
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- "description": "Specifies the format of the output file for the velocities.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "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": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- }
- ]
- },
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- "description": "Controls the printing properties during an MD run",
- "sub_sections": [
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- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
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- },
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- },
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- "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": 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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "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_SHELL_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",
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- "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_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.",
- "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_SHELL_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.Quantity",
- "m_parent_index": 2,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "m_parent_sub_section": "sub_sections",
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- "sub_section": "/packages/23/section_definitions/964",
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- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
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- "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.",
- "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).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
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- "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_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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "repeats": true
- },
- {
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- }
- ]
- },
- {
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- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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": 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)",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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": "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_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.",
- "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_SHELL_OPT_MAX_FORCE",
- "description": "Convergence criterium for the maximum force component of the current\nconfiguration.",
- "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_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": "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_SHELL_OPT_OPTIMIZER",
- "description": "Specify which method to use to perform a geometry optimization.",
- "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_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": "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_SHELL_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.Quantity",
- "m_parent_index": 6,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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": 2,
- "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)",
- "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_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": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 973,
- "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.",
- "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.",
- "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_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": 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)",
- "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_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": []
- }
- ]
- },
- {
- "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.",
- "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_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": "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_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": "str"
- },
- "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_NMC_MOVES_MOVE_TYPE",
- "sub_section": "/packages/23/section_definitions/973",
- "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_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",
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_TMC_TMC_ANALYSIS_FILES_DEVIATION",
- "description": "Calculates the deviation of the position from the last configuration",
- "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_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.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",
- "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_FILES_DIRECTORIES",
- "description": "Analysing multiple directories, created by standard parallel MC (e.g. using TMC\nfarming",
- "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_TMC_TMC_ANALYSIS_FILES_END_ELEM",
- "description": "end analysis at element with number #",
- "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_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": "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_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.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",
- "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_TMC_TMC_ANALYSIS_FILES_POSITION_FILE",
- "description": "file name for analysing the position file",
- "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_TMC_TMC_ANALYSIS_FILES_PREFIX_ANA_FILES",
- "description": "specifies a prefix for all analysis files.",
- "type": {
- "type_kind": "python",
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- },
- "shape": []
- },
- {
- "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",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/976",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 978,
- "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",
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "type": {
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- },
- "shape": []
- },
- {
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- "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",
- "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_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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/section_definitions/975",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 979,
- "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",
- "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).",
- "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_DOT_TREE",
- "description": "file name for GrapgViz dot 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_TMC_ENERGY_FILE_NAME",
- "description": "input file name for the exact potential energy calculation.",
- "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_TMC_ESIMATE_ACC_PROB",
- "description": "set the estimation of the acceptance probability using run time information of the\nenergy",
- "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_GROUP_ANLYSIS_NR",
- "description": "amount of groups (cores) for analysing the configurations",
- "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_TMC_GROUP_CC_SIZE",
- "description": "amount of of CPUs per group for configurational change",
- "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_GROUP_ENERGY_NR",
- "description": "amount of groups for exact energy calculation",
- "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_TMC_GROUP_ENERGY_SIZE",
- "description": "amount of CPUs per group for energy calculation",
- "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_TMC_INFO_OUT_STEP_SIZE",
- "description": "the number the amount of calculated configurations between to output printings.",
- "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_TMC_MOVE_CENTER_OF_MASS",
- "description": "Moves the center of mass of defined molecules (in volume moves)",
- "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_TMC_NR_TEMPERATURE",
- "description": "the number of different temperature for parallel tempering",
- "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_TMC_NUM_MC_ELEM",
- "description": "the minimum Markov Chain elements, to be sampled",
- "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_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": "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_TMC_PRESSURE",
- "description": "enables NPT calculation with specified constant pressure [bar]",
- "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_TMC_PRINT_CELL",
- "description": "printing the cell vectors of the Markov Chain elements",
- "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_PRINT_COORDS",
- "description": "printing coordinates of the Markov Chain elements",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_PRINT_FORCES",
- "description": "printing forces of the Markov Chain elements",
- "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_TMC_PRINT_ONLY_ACC",
- "description": "printing only accepted elements of the Markov Chain.",
- "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_TMC_PRINT_TEST_OUTPUT",
- "description": "printing different values for regtest comparison",
- "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_TMC_RESTART_IN",
- "description": "if existing use the last restart file",
- "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_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": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_RND_DETERMINISTIC",
- "description": "the initialisation number for the random number generator",
- "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_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": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "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),",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_MOTION_TMC_VOLUME_ISOTROPIC",
- "description": "volume move is equal in each direction",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "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/23/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/23/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/23/section_definitions/977",
- "repeats": true
- },
- {
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- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_TMC_TMC_ANALYSIS",
- "sub_section": "/packages/23/section_definitions/978",
- "repeats": true
- }
- ]
- },
- {
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- "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": [
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- "repeats": true
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CELL_OPT",
- "sub_section": "/packages/23/section_definitions/749",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_CONSTRAINT",
- "sub_section": "/packages/23/section_definitions/766",
- "repeats": true
- },
- {
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_DRIVER",
- "sub_section": "/packages/23/section_definitions/767",
- "repeats": true
- },
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- "sub_section": "/packages/23/section_definitions/770",
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- },
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_FREE_ENERGY",
- "sub_section": "/packages/23/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/23/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/23/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/23/section_definitions/905",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 9,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_PINT",
- "sub_section": "/packages/23/section_definitions/928",
- "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",
- "sub_section": "/packages/23/section_definitions/963",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 11,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_MOTION_SHELL_OPT",
- "sub_section": "/packages/23/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/23/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_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 982,
- "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",
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 983,
- "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.",
- "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.",
- "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_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"
- },
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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.Quantity",
- "m_parent_index": 6,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_BASIS_OPTIMIZATION_MAX_FUN",
- "description": "Maximum number of function evaluations",
- "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_OPTIMIZATION_STEP_SIZE",
- "description": "Initial step size for search algorithm (RHOBEG)",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 987,
- "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.",
- "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",
- "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_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.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",
- "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_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.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.",
- "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"
- },
- "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/23/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/23/section_definitions/985",
- "repeats": true
- },
- {
- "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/23/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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 989,
- "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",
- "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",
- "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_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "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",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 990,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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).",
- "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_FORCE_MATCHING_FRAME_START",
- "description": "starting frame to be used from the reference trajectory",
- "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_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.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",
- "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_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.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",
- "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_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.Quantity",
- "m_parent_index": 8,
- "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",
- "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_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.Quantity",
- "m_parent_index": 10,
- "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.",
- "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_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/23/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/23/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": 0,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 992,
- "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",
- "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",
- "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_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.",
- "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_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": 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.",
- "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_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": 5,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "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_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.",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 994,
- "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.",
- "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)",
- "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_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_input_OPTIMIZE_INPUT_MAX_FUN",
- "description": "Maximum number of function evaluations",
- "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_OPTIMIZE_INPUT_METHOD",
- "description": "What kind of input optimization 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_OPTIMIZE_INPUT_RANDOMIZE_VARIABLES",
- "description": "Percentage randomization of the free variables applied initially",
- "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_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/23/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/23/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/23/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/23/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_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.",
- "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_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"
- },
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 997,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_GLOBAL_OPT_MINIMA_CRAWLING_TEMPDIST_UPDATE_HEIGHT",
- "description": "Height of gaussian used to update temperature distribution.",
- "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_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.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",
- "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_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.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.",
- "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_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/23/section_definitions/996",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 998,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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.",
- "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_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.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.",
- "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_SWARM_GLOBAL_OPT_MINIMA_HOPPING_TEMPERATURE_INIT",
- "description": "Initially temperature in Kelvin",
- "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_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.",
- "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_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.Quantity",
- "m_parent_index": 2,
- "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.",
- "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_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.Quantity",
- "m_parent_index": 4,
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1000,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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": [
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- "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/23/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/23/section_definitions/997",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_MINIMA_HOPPING",
- "sub_section": "/packages/23/section_definitions/998",
- "repeats": true
- },
- {
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- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cp2k_section_input_SWARM_GLOBAL_OPT_PROGRESS_TRAJECTORY",
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- "repeats": true
- }
- ]
- },
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- "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.",
- "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_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": [
- {
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- "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",
- "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_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.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",
- "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_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.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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1008,
- "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.",
- "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.",
- "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_TEST_RS_PW_TRANSFER_RS_GRID_DISTRIBUTION_TYPE",
- "description": "Parallelization strategy.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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)",
- "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_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.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "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/23/section_definitions/1008",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1010,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "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",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_MEMORY",
- "description": "Set the maximum amount of memory allocated for a given test (in bytes)",
- "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_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.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)",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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/23/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/23/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/23/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/23/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/23/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/23/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/23/section_definitions/1009",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1011,
- "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",
- "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",
- "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_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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1012,
- "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",
- "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",
- "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_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.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",
- "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_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.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",
- "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_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/23/section_definitions/1011",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1013,
- "m_parent_sub_section": "section_definitions",
- "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_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"
- },
- "shape": []
- },
- {
- "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.",
- "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_VIBRATIONAL_ANALYSIS_INTENSITIES",
- "description": "Calculation of the IR-Intensities. Calculation of dipols has to be specified\nexplicitly",
- "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_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.Quantity",
- "m_parent_index": 4,
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- "type_data": "int32"
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- },
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- "shape": []
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- "name": "x_cp2k_shells",
- "description": "The number of shells.",
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- "m_parent_sub_section": "section_definitions",
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- "description": "Settings for CP2K Molecular Dynamics.",
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- "unit": "kelvin"
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- "unit": "kelvin"
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- "m_parent_sub_section": "quantities",
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- "shape": []
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- "shape": []
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- "name": "x_cp2k_md_target_pressure",
- "description": "Target pressure for the barostat.",
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- "type_data": "float64"
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- "shape": []
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- "type_data": "float64"
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_simulation_cell_print_frequency",
- "description": "Simulation cell print frequency.",
- "type": {
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- "type_data": "int32"
- },
- "shape": []
- },
- {
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- "m_parent_sub_section": "quantities",
- "name": "x_cp2k_md_simulation_cell_filename",
- "description": "Simulation cell filename.",
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
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- "description": "Number of requested time steps in molecular dynamics.",
- "type": {
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- "shape": []
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- },
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- "m_parent_sub_section": "section_definitions",
- "name": "x_cp2k_section_quickstep_settings",
- "description": "Quickstep settings.",
- "quantities": [
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- "m_parent_sub_section": "quantities",
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- },
- "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.",
- "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_ATOMS_CONFINEMENT_POTENTIAL_parameters",
- "description": "The parameters for keyword CONFINEMENT_POTENTIAL.",
- "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": "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_ATOMS_DUMMY_ATOMS_options",
- "description": "The options given for keyword DUMMY_ATOMS.",
- "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_ATOMS_DUMMY_ATOMS_parameters",
- "description": "The parameters for keyword DUMMY_ATOMS.",
- "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_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_ATOMS_GENERATE_COORDINATES_options",
- "description": "The options given for keyword GENERATE_COORDINATES.",
- "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_ATOMS_GENERATE_COORDINATES_parameters",
- "description": "The parameters for keyword GENERATE_COORDINATES.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_ISOTOPE_options",
- "description": "The options given for keyword ISOTOPE.",
- "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_ATOMS_ISOTOPE_parameters",
- "description": "The parameters for keyword ISOTOPE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_ATOMS_MOVIE_TYPE_options",
- "description": "The options given for keyword MOVIE_TYPE.",
- "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_ATOMS_MOVIE_TYPE_parameters",
- "description": "The parameters for keyword MOVIE_TYPE.",
- "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_sub_section": "quantities",
- "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"
- },
- "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_ATOMIC_CHARGES",
- "sub_section": "/packages/25/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_ATOMS_CHANGE_BONDS",
- "sub_section": "/packages/25/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/25/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/25/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/25/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/25/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/25/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.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.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.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.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.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.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.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.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.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.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": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CLASSIC_FREEZE_QUANTUM",
- "sub_section": "/packages/25/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_input_CLASSIC_FULL_TRAJECTORY",
- "sub_section": "/packages/25/section_definitions/10",
- "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/25/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/25/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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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": 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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CAYLEY_options",
- "description": "The options given for keyword CAYLEY.",
- "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_CAYLEY_parameters",
- "description": "The parameters for keyword CAYLEY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 26,
- "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.",
- "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.",
- "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_CDFT_parameters",
- "description": "The parameters for keyword CDFT.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CENTER_MOLECULE_options",
- "description": "The options given for keyword CENTER_MOLECULE.",
- "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_CENTER_MOLECULE_parameters",
- "description": "The parameters for keyword CENTER_MOLECULE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CHECK_MEMORY_options",
- "description": "The options given for keyword CHECK_MEMORY.",
- "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_CHECK_MEMORY_parameters",
- "description": "The parameters for keyword CHECK_MEMORY.",
- "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_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_CPMD_CLASSTRESS_options",
- "description": "The options given for keyword CLASSTRESS.",
- "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_CLASSTRESS_parameters",
- "description": "The parameters for keyword CLASSTRESS.",
- "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_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_CPMD_CMASS_options",
- "description": "The options given for keyword CMASS.",
- "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_CMASS_parameters",
- "description": "The parameters for keyword CMASS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_COMBINE_SYSTEMS_options",
- "description": "The options given for keyword COMBINE_SYSTEMS.",
- "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_COMBINE_SYSTEMS_parameters",
- "description": "The parameters for keyword COMBINE_SYSTEMS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_COMPRESS_options",
- "description": "The options given for keyword COMPRESS.",
- "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_COMPRESS_parameters",
- "description": "The parameters for keyword COMPRESS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 33,
- "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.",
- "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.",
- "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_CONJUGATE_GRADIENTS_parameters",
- "description": "The parameters for keyword CONJUGATE_GRADIENTS.",
- "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": "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_CPMD_CONVERGENCE_options",
- "description": "The options given for keyword CONVERGENCE.",
- "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_CONVERGENCE_parameters",
- "description": "The parameters for keyword CONVERGENCE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_CZONES_options",
- "description": "The options given for keyword CZONES.",
- "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_CZONES_parameters",
- "description": "The parameters for keyword CZONES.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAMPING_options",
- "description": "The options given for keyword DAMPING.",
- "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_DAMPING_parameters",
- "description": "The parameters for keyword DAMPING.",
- "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_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_CPMD_DAVIDSON_DIAGONALIZATION_options",
- "description": "The options given for keyword DAVIDSON_DIAGONALIZATION.",
- "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_DAVIDSON_DIAGONALIZATION_parameters",
- "description": "The parameters for keyword DAVIDSON_DIAGONALIZATION.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DAVIDSON_PARAMETER_options",
- "description": "The options given for keyword DAVIDSON_PARAMETER.",
- "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_DAVIDSON_PARAMETER_parameters",
- "description": "The parameters for keyword DAVIDSON_PARAMETER.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_CODE_options",
- "description": "The options given for keyword DEBUG_CODE.",
- "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_DEBUG_CODE_parameters",
- "description": "The parameters for keyword DEBUG_CODE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_FILEOPEN_options",
- "description": "The options given for keyword DEBUG_FILEOPEN.",
- "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_DEBUG_FILEOPEN_parameters",
- "description": "The parameters for keyword DEBUG_FILEOPEN.",
- "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_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_CPMD_DEBUG_FORCES_options",
- "description": "The options given for keyword DEBUG_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_cpmd_input_CPMD_DEBUG_FORCES_parameters",
- "description": "The parameters for keyword DEBUG_FORCES.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_MEMORY_options",
- "description": "The options given for keyword DEBUG_MEMORY.",
- "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_DEBUG_MEMORY_parameters",
- "description": "The parameters for keyword DEBUG_MEMORY.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DEBUG_NOACC_options",
- "description": "The options given for keyword DEBUG_NOACC.",
- "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_DEBUG_NOACC_parameters",
- "description": "The parameters for keyword DEBUG_NOACC.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DIIS_MIXING_options",
- "description": "The options given for keyword DIIS_MIXING.",
- "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_DIIS_MIXING_parameters",
- "description": "The parameters for keyword DIIS_MIXING.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 45,
- "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.",
- "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.",
- "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_DIPOLE_DYNAMICS_parameters",
- "description": "The parameters for keyword DIPOLE_DYNAMICS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DISTRIBUTE_FNL_options",
- "description": "The options given for keyword DISTRIBUTE_FNL.",
- "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_DISTRIBUTE_FNL_parameters",
- "description": "The parameters for keyword DISTRIBUTE_FNL.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_DISTRIBUTED_LINALG_options",
- "description": "The options given for keyword DISTRIBUTED_LINALG.",
- "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_DISTRIBUTED_LINALG_parameters",
- "description": "The parameters for keyword DISTRIBUTED_LINALG.",
- "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_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_CPMD_ELECTRONIC_SPECTRA_options",
- "description": "The options given for keyword ELECTRONIC_SPECTRA.",
- "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_ELECTRONIC_SPECTRA_parameters",
- "description": "The parameters for keyword ELECTRONIC_SPECTRA.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELECTROSTATIC_POTENTIAL_options",
- "description": "The options given for keyword ELECTROSTATIC_POTENTIAL.",
- "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_ELECTROSTATIC_POTENTIAL_parameters",
- "description": "The parameters for keyword ELECTROSTATIC_POTENTIAL.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ELF_options",
- "description": "The options given for keyword ELF.",
- "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_ELF_parameters",
- "description": "The parameters for keyword ELF.",
- "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_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_CPMD_EMASS_options",
- "description": "The options given for keyword EMASS.",
- "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_EMASS_parameters",
- "description": "The parameters for keyword EMASS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ENERGYBANDS_options",
- "description": "The options given for keyword ENERGYBANDS.",
- "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_ENERGYBANDS_parameters",
- "description": "The parameters for keyword ENERGYBANDS.",
- "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_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_CPMD_EXTERNAL_POTENTIAL_options",
- "description": "The options given for keyword EXTERNAL_POTENTIAL.",
- "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_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": 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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTRAPOLATE_CONSTRAINT_options",
- "description": "The options given for keyword EXTRAPOLATE_CONSTRAINT.",
- "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_EXTRAPOLATE_CONSTRAINT_parameters",
- "description": "The parameters for keyword EXTRAPOLATE_CONSTRAINT.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_EXTRAPOLATE_WFN_options",
- "description": "The options given for keyword EXTRAPOLATE_WFN.",
- "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_EXTRAPOLATE_WFN_parameters",
- "description": "The parameters for keyword EXTRAPOLATE_WFN.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FFTW_WISDOM_options",
- "description": "The options given for keyword FFTW_WISDOM.",
- "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_FFTW_WISDOM_parameters",
- "description": "The parameters for keyword FFTW_WISDOM.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FILE_FUSION_options",
- "description": "The options given for keyword FILE_FUSION.",
- "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_FILE_FUSION_parameters",
- "description": "The parameters for keyword FILE_FUSION.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FILEPATH_options",
- "description": "The options given for keyword FILEPATH.",
- "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_FILEPATH_parameters",
- "description": "The parameters for keyword FILEPATH.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FINITE_DIFFERENCES_options",
- "description": "The options given for keyword FINITE_DIFFERENCES.",
- "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_FINITE_DIFFERENCES_parameters",
- "description": "The parameters for keyword FINITE_DIFFERENCES.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FIXRHO_UPWFN_options",
- "description": "The options given for keyword FIXRHO_UPWFN.",
- "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_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": 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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FORCEMATCH_options",
- "description": "The options given for keyword FORCEMATCH.",
- "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_FORCEMATCH_parameters",
- "description": "The parameters for keyword FORCEMATCH.",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_FREE_ENERGY_FUNCTIONAL_parameters",
- "description": "The parameters for keyword FREE_ENERGY_FUNCTIONAL.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_GDIIS_options",
- "description": "The options given for keyword GDIIS.",
- "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_GDIIS_parameters",
- "description": "The parameters for keyword GDIIS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 64,
- "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.",
- "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.",
- "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_GSHELL_parameters",
- "description": "The parameters for keyword GSHELL.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HAMILTONIAN_CUTOFF_options",
- "description": "The options given for keyword HAMILTONIAN_CUTOFF.",
- "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_HAMILTONIAN_CUTOFF_parameters",
- "description": "The parameters for keyword HAMILTONIAN_CUTOFF.",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HARMONIC_REFERENCE_SYSTEM_parameters",
- "description": "The parameters for keyword HARMONIC_REFERENCE_SYSTEM.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HESSCORE_options",
- "description": "The options given for keyword HESSCORE.",
- "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_HESSCORE_parameters",
- "description": "The parameters for keyword HESSCORE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_HESSIAN_options",
- "description": "The options given for keyword HESSIAN.",
- "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_HESSIAN_parameters",
- "description": "The parameters for keyword HESSIAN.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 69,
- "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}.",
- "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.",
- "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_INITIALIZE_WAVEFUNCTION_parameters",
- "description": "The parameters for keyword INITIALIZE_WAVEFUNCTION.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_INTERFACE_options",
- "description": "The options given for keyword INTERFACE.",
- "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_INTERFACE_parameters",
- "description": "The parameters for keyword INTERFACE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 71,
- "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.",
- "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.",
- "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_INTFILE_parameters",
- "description": "The parameters for keyword INTFILE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ISOLATED_MOLECULE_options",
- "description": "The options given for keyword ISOLATED_MOLECULE.",
- "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_ISOLATED_MOLECULE_parameters",
- "description": "The parameters for keyword ISOLATED_MOLECULE.",
- "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_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_CPMD_KSHAM_options",
- "description": "The options given for keyword KSHAM.",
- "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_KSHAM_parameters",
- "description": "The parameters for keyword KSHAM.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANCZOS_DIAGONALIZATION_options",
- "description": "The options given for keyword LANCZOS_DIAGONALIZATION.",
- "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_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": 75,
- "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.",
- "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.",
- "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_LANCZOS_PARAMETER_parameters",
- "description": "The parameters for keyword LANCZOS_PARAMETER.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LANGEVIN_options",
- "description": "The options given for keyword LANGEVIN.",
- "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_LANGEVIN_parameters",
- "description": "The parameters for keyword LANGEVIN.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LBFGS_options",
- "description": "The options given for keyword LBFGS.",
- "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_LBFGS_parameters",
- "description": "The parameters for keyword LBFGS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 78,
- "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.",
- "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.",
- "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_LINEAR_RESPONSE_parameters",
- "description": "The parameters for keyword LINEAR_RESPONSE.",
- "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_sub_section": "quantities",
- "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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LOCAL_SPIN_DENSITY_parameters",
- "description": "The parameters for keyword LOCAL_SPIN_DENSITY.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_LSD_options",
- "description": "The options given for keyword LSD.",
- "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_LSD_parameters",
- "description": "The parameters for keyword LSD.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 81,
- "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.",
- "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.",
- "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_MAXITER_parameters",
- "description": "The parameters for keyword MAXITER.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MAXRUNTIME_options",
- "description": "The options given for keyword MAXRUNTIME.",
- "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_MAXRUNTIME_parameters",
- "description": "The parameters for keyword MAXRUNTIME.",
- "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_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_CPMD_MAXSTEP_options",
- "description": "The options given for keyword MAXSTEP.",
- "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_MAXSTEP_parameters",
- "description": "The parameters for keyword MAXSTEP.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MEMORY_options",
- "description": "The options given for keyword MEMORY.",
- "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_MEMORY_parameters",
- "description": "The parameters for keyword MEMORY.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIRROR_options",
- "description": "The options given for keyword MIRROR.",
- "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_MIRROR_parameters",
- "description": "The parameters for keyword MIRROR.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIXDIIS_options",
- "description": "The options given for keyword MIXDIIS.",
- "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_MIXDIIS_parameters",
- "description": "The parameters for keyword MIXDIIS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MIXSD_options",
- "description": "The options given for keyword MIXSD.",
- "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_MIXSD_parameters",
- "description": "The parameters for keyword MIXSD.",
- "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_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_CPMD_MODIFIED_GOEDECKER_options",
- "description": "The options given for keyword MODIFIED_GOEDECKER.",
- "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_MODIFIED_GOEDECKER_parameters",
- "description": "The parameters for keyword MODIFIED_GOEDECKER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 89,
- "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}.",
- "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.",
- "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_MOLECULAR_DYNAMICS_parameters",
- "description": "The parameters for keyword MOLECULAR_DYNAMICS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOVERHO_options",
- "description": "The options given for keyword MOVERHO.",
- "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_MOVERHO_parameters",
- "description": "The parameters for keyword MOVERHO.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_MOVIE_options",
- "description": "The options given for keyword MOVIE.",
- "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_MOVIE_parameters",
- "description": "The parameters for keyword MOVIE.",
- "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_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_CPMD_NOGEOCHECK_options",
- "description": "The options given for keyword NOGEOCHECK.",
- "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_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": 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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NONORTHOGONAL_ORBITALS_options",
- "description": "The options given for keyword NONORTHOGONAL_ORBITALS.",
- "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_NONORTHOGONAL_ORBITALS_parameters",
- "description": "The parameters for keyword NONORTHOGONAL_ORBITALS.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_NOSE_PARAMETERS_options",
- "description": "The options given for keyword NOSE_PARAMETERS.",
- "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_NOSE_PARAMETERS_parameters",
- "description": "The parameters for keyword NOSE_PARAMETERS.",
- "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_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_CPMD_NOSE_options",
- "description": "The options given for keyword NOSE.",
- "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_NOSE_parameters",
- "description": "The parameters for keyword NOSE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 96,
- "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.",
- "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.",
- "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_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": 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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_OPTIMIZE_GEOMETRY_options",
- "description": "The options given for keyword OPTIMIZE_GEOMETRY.",
- "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_OPTIMIZE_GEOMETRY_parameters",
- "description": "The parameters for keyword OPTIMIZE_GEOMETRY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_OPTIMIZE_WAVEFUNCTION_options",
- "description": "The options given for keyword OPTIMIZE_WAVEFUNCTION.",
- "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_OPTIMIZE_WAVEFUNCTION_parameters",
- "description": "The parameters for keyword OPTIMIZE_WAVEFUNCTION.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ORBITAL_HARDNESS_options",
- "description": "The options given for keyword ORBITAL_HARDNESS.",
- "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_ORBITAL_HARDNESS_parameters",
- "description": "The parameters for keyword ORBITAL_HARDNESS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 100,
- "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.",
- "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.",
- "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_ORTHOGONALIZATION_parameters",
- "description": "The parameters for keyword ORTHOGONALIZATION.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_INTEGRAL_options",
- "description": "The options given for keyword PATH_INTEGRAL.",
- "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_PATH_INTEGRAL_parameters",
- "description": "The parameters for keyword PATH_INTEGRAL.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_MINIMIZATION_options",
- "description": "The options given for keyword PATH_MINIMIZATION.",
- "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_PATH_MINIMIZATION_parameters",
- "description": "The parameters for keyword PATH_MINIMIZATION.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PATH_SAMPLING_options",
- "description": "The options given for keyword PATH_SAMPLING.",
- "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_PATH_SAMPLING_parameters",
- "description": "The parameters for keyword PATH_SAMPLING.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 104,
- "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.",
- "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.",
- "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_PCG_parameters",
- "description": "The parameters for keyword PCG.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRFO_NSVIB_options",
- "description": "The options given for keyword PRFO_NSVIB.",
- "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_PRFO_NSVIB_parameters",
- "description": "The parameters for keyword PRFO_NSVIB.",
- "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_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": [
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRFO_options",
- "description": "The options given for keyword PRFO.",
- "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_PRFO_parameters",
- "description": "The parameters for keyword PRFO.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRINT_options",
- "description": "The options given for keyword PRINT.",
- "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_PRINT_parameters",
- "description": "The parameters for keyword PRINT.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PRNGSEED_options",
- "description": "The options given for keyword PRNGSEED.",
- "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_PRNGSEED_parameters",
- "description": "The parameters for keyword PRNGSEED.",
- "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_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_CPMD_PROJECT_options",
- "description": "The options given for keyword PROJECT.",
- "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_PROJECT_parameters",
- "description": "The parameters for keyword PROJECT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_PROPAGATION_SPECTRA_options",
- "description": "The options given for keyword PROPAGATION_SPECTRA.",
- "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_PROPAGATION_SPECTRA_parameters",
- "description": "The parameters for keyword PROPAGATION_SPECTRA.",
- "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_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_CPMD_PROPERTIES_options",
- "description": "The options given for keyword PROPERTIES.",
- "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_PROPERTIES_parameters",
- "description": "The parameters for keyword PROPERTIES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 112,
- "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).",
- "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.",
- "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_QMMM_parameters",
- "description": "The parameters for keyword QMMM.",
- "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_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_CPMD_QUENCH_options",
- "description": "The options given for keyword QUENCH.",
- "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_QUENCH_parameters",
- "description": "The parameters for keyword QUENCH.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 114,
- "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.",
- "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.",
- "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_RANDOMIZE_parameters",
- "description": "The parameters for keyword RANDOMIZE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RATTLE_options",
- "description": "The options given for keyword RATTLE.",
- "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_RATTLE_parameters",
- "description": "The parameters for keyword RATTLE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 116,
- "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.",
- "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.",
- "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_REAL_SPACE_WFN_KEEP_parameters",
- "description": "The parameters for keyword REAL_SPACE_WFN_KEEP.",
- "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_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_CPMD_RESCALE_OLD_VELOCITIES_options",
- "description": "The options given for keyword RESCALE_OLD_VELOCITIES.",
- "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_RESCALE_OLD_VELOCITIES_parameters",
- "description": "The parameters for keyword RESCALE_OLD_VELOCITIES.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_RESTART_options",
- "description": "The options given for keyword RESTART.",
- "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_RESTART_parameters",
- "description": "The parameters for keyword RESTART.",
- "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_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_CPMD_RESTFILE_options",
- "description": "The options given for keyword RESTFILE.",
- "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_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": 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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_REVERSE_VELOCITIES_options",
- "description": "The options given for keyword REVERSE_VELOCITIES.",
- "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_REVERSE_VELOCITIES_parameters",
- "description": "The parameters for keyword REVERSE_VELOCITIES.",
- "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_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_CPMD_RHOOUT_options",
- "description": "The options given for keyword RHOOUT.",
- "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_RHOOUT_parameters",
- "description": "The parameters for keyword RHOOUT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_ROKS_options",
- "description": "The options given for keyword ROKS.",
- "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_ROKS_parameters",
- "description": "The parameters for keyword ROKS.",
- "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_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_CPMD_SCALED_MASSES_options",
- "description": "The options given for keyword SCALED_MASSES.",
- "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_SCALED_MASSES_parameters",
- "description": "The parameters for keyword SCALED_MASSES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SHIFT_POTENTIAL_options",
- "description": "The options given for keyword SHIFT_POTENTIAL.",
- "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_SHIFT_POTENTIAL_parameters",
- "description": "The parameters for keyword SHIFT_POTENTIAL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SPLINE_options",
- "description": "The options given for keyword SPLINE.",
- "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_SPLINE_parameters",
- "description": "The parameters for keyword SPLINE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 126,
- "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).",
- "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.",
- "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_SSIC_parameters",
- "description": "The parameters for keyword SSIC.",
- "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_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_CPMD_STEEPEST_DESCENT_options",
- "description": "The options given for keyword STEEPEST_DESCENT.",
- "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_STEEPEST_DESCENT_parameters",
- "description": "The parameters for keyword STEEPEST_DESCENT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_STRUCTURE_options",
- "description": "The options given for keyword STRUCTURE.",
- "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_STRUCTURE_parameters",
- "description": "The parameters for keyword STRUCTURE.",
- "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_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_CPMD_SUBTRACT_options",
- "description": "The options given for keyword SUBTRACT.",
- "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_SUBTRACT_parameters",
- "description": "The parameters for keyword SUBTRACT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_SURFACE_HOPPING_options",
- "description": "The options given for keyword SURFACE_HOPPING.",
- "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_SURFACE_HOPPING_parameters",
- "description": "The parameters for keyword SURFACE_HOPPING.",
- "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_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_CPMD_TDDFT_options",
- "description": "The options given for keyword TDDFT.",
- "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_TDDFT_parameters",
- "description": "The parameters for keyword TDDFT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TEMPCONTROL_options",
- "description": "The options given for keyword TEMPCONTROL.",
- "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_TEMPCONTROL_parameters",
- "description": "The parameters for keyword TEMPCONTROL.",
- "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_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_CPMD_TEMPERATURE_ELECTRON_options",
- "description": "The options given for keyword TEMPERATURE_ELECTRON.",
- "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_TEMPERATURE_ELECTRON_parameters",
- "description": "The parameters for keyword TEMPERATURE_ELECTRON.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 134,
- "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.",
- "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.",
- "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_TEMPERATURE_parameters",
- "description": "The parameters for keyword TEMPERATURE.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TIMESTEP_ELECTRONS_options",
- "description": "The options given for keyword TIMESTEP_ELECTRONS.",
- "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_ELECTRONS_parameters",
- "description": "The parameters for keyword TIMESTEP_ELECTRONS.",
- "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_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_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_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 137,
- "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).",
- "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.",
- "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_parameters",
- "description": "The parameters for keyword TIMESTEP.",
- "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_sub_section": "quantities",
- "name": "x_cpmd_input_CPMD_TRACE_options",
- "description": "The options given for keyword TRACE.",
- "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_TRACE_parameters",
- "description": "The parameters for keyword TRACE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 139,
- "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.",
- "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.",
- "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_TRAJECTORY_parameters",
- "description": "The parameters for keyword TRAJECTORY.",
- "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_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_CPMD_TROTTER_FACTORIZATION_OFF_options",
- "description": "The options given for keyword TROTTER_FACTORIZATION_OFF.",
- "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_TROTTER_FACTORIZATION_OFF_parameters",
- "description": "The parameters for keyword TROTTER_FACTORIZATION_OFF.",
- "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_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_CPMD_TROTTER_FACTOR_options",
- "description": "The options given for keyword TROTTER_FACTOR.",
- "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_TROTTER_FACTOR_parameters",
- "description": "The parameters for keyword TROTTER_FACTOR.",
- "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_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_CPMD_VDW_CORRECTION_options",
- "description": "The options given for keyword VDW_CORRECTION.",
- "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_VDW_CORRECTION_parameters",
- "description": "The parameters for keyword VDW_CORRECTION.",
- "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_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_CPMD_VDW_WANNIER_options",
- "description": "The options given for keyword VDW_WANNIER.",
- "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_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.",
- "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_VGFACTOR_parameters",
- "description": "The parameters for keyword VGFACTOR.",
- "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_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_CPMD_VIBRATIONAL_ANALYSIS_options",
- "description": "The options given for keyword VIBRATIONAL_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_cpmd_input_CPMD_VIBRATIONAL_ANALYSIS_parameters",
- "description": "The parameters for keyword VIBRATIONAL_ANALYSIS.",
- "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_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_CPMD_VMIRROR_options",
- "description": "The options given for keyword VMIRROR.",
- "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_VMIRROR_parameters",
- "description": "The parameters for keyword VMIRROR.",
- "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_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_CPMD_WANNIER_DOS_options",
- "description": "The options given for keyword WANNIER_DOS.",
- "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_WANNIER_DOS_parameters",
- "description": "The parameters for keyword WANNIER_DOS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 148,
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 149,
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 150,
- "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.",
- "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.",
- "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_WANNIER_OPTIMIZATION_parameters",
- "description": "The parameters for keyword WANNIER_OPTIMIZATION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 151,
- "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).",
- "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.",
- "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_WANNIER_PARAMETER_parameters",
- "description": "The parameters for keyword WANNIER_PARAMETER.",
- "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_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_CPMD_WANNIER_REFERENCE_options",
- "description": "The options given for keyword WANNIER_REFERENCE.",
- "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_WANNIER_REFERENCE_parameters",
- "description": "The parameters for keyword WANNIER_REFERENCE.",
- "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_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_CPMD_WANNIER_SERIAL_options",
- "description": "The options given for keyword WANNIER_SERIAL.",
- "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_WANNIER_SERIAL_parameters",
- "description": "The parameters for keyword WANNIER_SERIAL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 154,
- "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.",
- "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.",
- "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_WANNIER_TYPE_parameters",
- "description": "The parameters for keyword WANNIER_TYPE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 155,
- "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}.",
- "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.",
- "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_WANNIER_WFNOUT_parameters",
- "description": "The parameters for keyword WANNIER_WFNOUT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 156,
- "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.",
- "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.",
- "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_WOUT_parameters",
- "description": "The parameters for keyword WOUT.",
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- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 139,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_WANNIER_SERIAL",
- "sub_section": "/packages/25/section_definitions/153",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 140,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_WANNIER_TYPE",
- "sub_section": "/packages/25/section_definitions/154",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 141,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_WANNIER_WFNOUT",
- "sub_section": "/packages/25/section_definitions/155",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 142,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_CPMD_WOUT",
- "sub_section": "/packages/25/section_definitions/156",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 158,
- "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.",
- "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.",
- "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_ACM0_parameters",
- "description": "The parameters for keyword ACM0.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 159,
- "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.",
- "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.",
- "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_ACM1_parameters",
- "description": "The parameters for keyword ACM1.",
- "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_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_DFT_ACM3_options",
- "description": "The options given for keyword ACM3.",
- "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_ACM3_parameters",
- "description": "The parameters for keyword ACM3.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 161,
- "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.",
- "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.",
- "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_BECKE_BETA_parameters",
- "description": "The parameters for keyword BECKE_BETA.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 162,
- "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.",
- "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.",
- "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_EXCHANGE_CORRELATION_TABLE_parameters",
- "description": "The parameters for keyword EXCHANGE_CORRELATION_TABLE.",
- "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_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_DFT_FUNCTIONAL_options",
- "description": "The options given for keyword FUNCTIONAL.",
- "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_FUNCTIONAL_parameters",
- "description": "The parameters for keyword FUNCTIONAL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 164,
- "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.",
- "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.",
- "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_GRADIENT_CORRECTION_parameters",
- "description": "The parameters for keyword GRADIENT_CORRECTION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 165,
- "m_parent_sub_section": "section_definitions",
- "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_DFT_HARTREE_options",
- "description": "The options given for keyword HARTREE.",
- "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_HARTREE_parameters",
- "description": "The parameters for keyword HARTREE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 166,
- "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.",
- "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.",
- "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_HFX_SCREENING_parameters",
- "description": "The parameters for keyword HFX_SCREENING.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 167,
- "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}.",
- "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.",
- "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_LDA_CORRELATION_parameters",
- "description": "The parameters for keyword LDA_CORRELATION.",
- "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_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_DFT_LR_KERNEL_options",
- "description": "The options given for keyword LR_KERNEL.",
- "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_LR_KERNEL_parameters",
- "description": "The parameters for keyword LR_KERNEL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 169,
- "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.",
- "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.",
- "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_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": 170,
- "m_parent_sub_section": "section_definitions",
- "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_DFT_OLDCODE_options",
- "description": "The options given for keyword OLDCODE.",
- "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_OLDCODE_parameters",
- "description": "The parameters for keyword OLDCODE.",
- "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_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_DFT_REFUNCT_options",
- "description": "The options given for keyword REFUNCT.",
- "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_REFUNCT_parameters",
- "description": "The parameters for keyword REFUNCT.",
- "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_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_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": []
- }
- ]
- },
- {
- "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.Quantity",
- "m_parent_index": 0,
- "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.Quantity",
- "m_parent_index": 1,
- "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": 174,
- "m_parent_sub_section": "section_definitions",
- "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": []
- }
- ],
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- "name": "x_cpmd_section_input_LINRES_ZDIIS",
- "sub_section": "/packages/25/section_definitions/187",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 189,
- "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}",
- "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.",
- "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_PATH_ALPHA_parameters",
- "description": "The parameters for keyword ALPHA.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_FACTOR_options",
- "description": "The options given for keyword FACTOR.",
- "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_PATH_FACTOR_parameters",
- "description": "The parameters for keyword FACTOR.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NEQUI_options",
- "description": "The options given for keyword NEQUI.",
- "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_PATH_NEQUI_parameters",
- "description": "The parameters for keyword NEQUI.",
- "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_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_input_PATH_NLOOP_options",
- "description": "The options given for keyword NLOOP.",
- "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_PATH_NLOOP_parameters",
- "description": "The parameters for keyword NLOOP.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PATH_NPREVIOUS_options",
- "description": "The options given for keyword NPREVIOUS.",
- "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_PATH_NPREVIOUS_parameters",
- "description": "The parameters for keyword NPREVIOUS.",
- "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_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_input_PATH_REPLICA_NUMBER_options",
- "description": "The options given for keyword REPLICA_NUMBER.",
- "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_PATH_REPLICA_NUMBER_parameters",
- "description": "The parameters for keyword REPLICA_NUMBER.",
- "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_cpmd_section_input_PATH",
- "description": "Mean free energy path calculation (MFEP)",
- "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.",
- "type": {
- "type_kind": "python",
- "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/25/section_definitions/189",
- "repeats": true
- },
- {
- "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/25/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/25/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/25/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/25/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/25/section_definitions/194",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 196,
- "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).",
- "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.",
- "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_PIMD_CENTROID_DYNAMICS_parameters",
- "description": "The parameters for keyword CENTROID_DYNAMICS.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_CLASSICAL_TEST_options",
- "description": "The options given for keyword CLASSICAL_TEST.",
- "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_PIMD_CLASSICAL_TEST_parameters",
- "description": "The parameters for keyword CLASSICAL_TEST.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_DEBROGLIE_options",
- "description": "The options given for keyword DEBROGLIE.",
- "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_PIMD_DEBROGLIE_parameters",
- "description": "The parameters for keyword DEBROGLIE.",
- "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_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_input_PIMD_FACMASS_options",
- "description": "The options given for keyword FACMASS.",
- "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_PIMD_FACMASS_parameters",
- "description": "The parameters for keyword FACMASS.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_GENERATE_REPLICAS_options",
- "description": "The options given for keyword GENERATE_REPLICAS.",
- "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_PIMD_GENERATE_REPLICAS_parameters",
- "description": "The parameters for keyword GENERATE_REPLICAS.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_INITIALIZATION_options",
- "description": "The options given for keyword INITIALIZATION.",
- "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_PIMD_INITIALIZATION_parameters",
- "description": "The parameters for keyword INITIALIZATION.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_NORMAL_MODES_options",
- "description": "The options given for keyword NORMAL_MODES.",
- "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_PIMD_NORMAL_MODES_parameters",
- "description": "The parameters for keyword NORMAL_MODES.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_OUTPUT_options",
- "description": "The options given for keyword OUTPUT.",
- "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_PIMD_OUTPUT_parameters",
- "description": "The parameters for keyword OUTPUT.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_PRINT_LEVEL_options",
- "description": "The options given for keyword PRINT_LEVEL.",
- "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_PIMD_PRINT_LEVEL_parameters",
- "description": "The parameters for keyword PRINT_LEVEL.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_PROCESSOR_GROUPS_options",
- "description": "The options given for keyword PROCESSOR_GROUPS.",
- "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_PIMD_PROCESSOR_GROUPS_parameters",
- "description": "The parameters for keyword PROCESSOR_GROUPS.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_READ_REPLICAS_options",
- "description": "The options given for keyword READ_REPLICAS.",
- "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_PIMD_READ_REPLICAS_parameters",
- "description": "The parameters for keyword READ_REPLICAS.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_STAGING_options",
- "description": "The options given for keyword STAGING.",
- "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_PIMD_STAGING_parameters",
- "description": "The parameters for keyword STAGING.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PIMD_TROTTER_DIMENSION_options",
- "description": "The options given for keyword TROTTER_DIMENSION.",
- "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_PIMD_TROTTER_DIMENSION_parameters",
- "description": "The parameters for keyword TROTTER_DIMENSION.",
- "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_cpmd_section_input_PIMD",
- "description": "Path integral molecular dynamics (PIMD)",
- "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.",
- "type": {
- "type_kind": "python",
- "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/25/section_definitions/196",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_PIMD_CLASSICAL_TEST",
- "sub_section": "/packages/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/section_definitions/208",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 210,
- "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.",
- "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.",
- "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_PROP_AVERAGED_POTENTIAL_parameters",
- "description": "The parameters for keyword AVERAGED_POTENTIAL.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CHARGES_options",
- "description": "The options given for keyword CHARGES.",
- "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_PROP_CHARGES_parameters",
- "description": "The parameters for keyword CHARGES.",
- "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_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.Quantity",
- "m_parent_index": 0,
- "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.Quantity",
- "m_parent_index": 1,
- "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": 213,
- "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",
- "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.",
- "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_PROP_CORE_SPECTRA_parameters",
- "description": "The parameters for keyword CORE_SPECTRA.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 214,
- "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.",
- "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.",
- "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_PROP_CUBECENTER_parameters",
- "description": "The parameters for keyword CUBECENTER.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_CUBEFILE_options",
- "description": "The options given for keyword CUBEFILE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_DIPOLE_MOMENT_options",
- "description": "The options given for keyword DIPOLE_MOMENT.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_EXCITED_DIPOLE_options",
- "description": "The options given for keyword EXCITED_DIPOLE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LDOS_options",
- "description": "The options given for keyword LDOS.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LOCAL_DIPOLE_options",
- "description": "The options given for keyword LOCAL_DIPOLE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_LOCALIZE_options",
- "description": "The options given for keyword LOCALIZE.",
- "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_PROP_LOCALIZE_parameters",
- "description": "The parameters for keyword LOCALIZE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_NOPRINT_ORBITALS_options",
- "description": "The options given for keyword NOPRINT_ORBITALS.",
- "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_PROP_NOPRINT_ORBITALS_parameters",
- "description": "The parameters for keyword NOPRINT_ORBITALS.",
- "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_cpmd_section_input_PROP_OPTIMIZE_SLATER_EXPONENTS",
- "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.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_POLARISABILITY_options",
- "description": "The options given for keyword POLARISABILITY.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_POPULATION_ANALYSIS_options",
- "description": "The options given for keyword POPULATION_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_cpmd_input_PROP_POPULATION_ANALYSIS_parameters",
- "description": "The parameters for keyword POPULATION_ANALYSIS.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_PROJECT_WAVEFUNCTION_options",
- "description": "The options given for keyword PROJECT_WAVEFUNCTION.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PROP_TRANSITION_MOMENT_options",
- "description": "The options given for keyword TRANSITION_MOMENT.",
- "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_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": 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.",
- "type": {
- "type_kind": "python",
- "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/25/section_definitions/210",
- "repeats": true
- },
- {
- "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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_ACCURACY_options",
- "description": "The options given for keyword ACCURACY.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_PIPULSE_options",
- "description": "The options given for keyword PIPULSE.",
- "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_PTDDFT_PIPULSE_parameters",
- "description": "The parameters for keyword PIPULSE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_PTDDFT_RESTFILE_options",
- "description": "The options given for keyword RESTFILE.",
- "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_PTDDFT_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": 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": 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.",
- "type": {
- "type_kind": "python",
- "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/25/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/25/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/25/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_AMBER_options",
- "description": "The options given for keyword AMBER.",
- "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_AMBER_parameters",
- "description": "The parameters for keyword AMBER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 233,
- "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.",
- "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.",
- "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_BOX_TOLERANCE_parameters",
- "description": "The parameters for keyword BOX_TOLERANCE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_BOX_WALLS_options",
- "description": "The options given for keyword BOX_WALLS.",
- "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_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": 235,
- "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).",
- "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.",
- "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_CAPPING_parameters",
- "description": "The parameters for keyword CAPPING.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 236,
- "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.",
- "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.",
- "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_COORDINATES_parameters",
- "description": "The parameters for keyword COORDINATES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 237,
- "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$r_{nn} \\leq r_{mix} \\leq r_{esp}$.",
- "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.",
- "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_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": 238,
- "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 $0.1 e_0$.",
- "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.",
- "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_ESPWEIGHT_parameters",
- "description": "The parameters for keyword ESPWEIGHT.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_EXCLUSION_options",
- "description": "The options given for keyword EXCLUSION.",
- "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_EXCLUSION_parameters",
- "description": "The parameters for keyword EXCLUSION.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_FLEXIBLE_WATER_options",
- "description": "The options given for keyword FLEXIBLE_WATER.",
- "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_FLEXIBLE_WATER_parameters",
- "description": "The parameters for keyword FLEXIBLE_WATER.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_GROMOS_options",
- "description": "The options given for keyword GROMOS.",
- "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_GROMOS_parameters",
- "description": "The parameters for keyword GROMOS.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_HIRSHFELD_options",
- "description": "The options given for keyword HIRSHFELD.",
- "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_HIRSHFELD_parameters",
- "description": "The parameters for keyword HIRSHFELD.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_INPUT_options",
- "description": "The options given for keyword INPUT.",
- "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_INPUT_parameters",
- "description": "The parameters for keyword INPUT.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_MAXNN_options",
- "description": "The options given for keyword MAXNN.",
- "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_MAXNN_parameters",
- "description": "The parameters for keyword MAXNN.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 245,
- "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}.",
- "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.",
- "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_NOSPLIT_parameters",
- "description": "The parameters for keyword NOSPLIT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 246,
- "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.",
- "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.",
- "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_RESTART_TRAJECTORY_parameters",
- "description": "The parameters for keyword RESTART_TRAJECTORY.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 247,
- "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.",
- "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.",
- "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_SAMPLE_INTERACTING_parameters",
- "description": "The parameters for keyword SAMPLE_INTERACTING.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 248,
- "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}.",
- "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.",
- "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_SPLIT_parameters",
- "description": "The parameters for keyword SPLIT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_TIMINGS_options",
- "description": "The options given for keyword TIMINGS.",
- "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_TIMINGS_parameters",
- "description": "The parameters for keyword TIMINGS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 250,
- "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}.",
- "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.",
- "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"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 251,
- "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.",
- "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.",
- "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_UPDATE_LIST_parameters",
- "description": "The parameters for keyword UPDATE_LIST.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 252,
- "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}.",
- "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.",
- "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_VERBOSE_parameters",
- "description": "The parameters for keyword VERBOSE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_QMMM_WRITE_LOCALTEMP_options",
- "description": "The options given for keyword WRITE_LOCALTEMP.",
- "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_WRITE_LOCALTEMP_parameters",
- "description": "The parameters for keyword WRITE_LOCALTEMP.",
- "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_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": 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.",
- "type": {
- "type_kind": "python",
- "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/25/section_definitions/232",
- "repeats": true
- },
- {
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- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_BOX_TOLERANCE",
- "sub_section": "/packages/25/section_definitions/233",
- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_CAPPING",
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- "repeats": true
- },
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- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_COORDINATES",
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- "repeats": true
- },
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- "m_parent_index": 5,
- "m_parent_sub_section": "sub_sections",
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- "m_parent_index": 13,
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- "repeats": true
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- "m_parent_index": 14,
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- "m_parent_index": 15,
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- "repeats": true
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- "m_parent_index": 16,
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- "m_parent_index": 17,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_TIMINGS",
- "sub_section": "/packages/25/section_definitions/249",
- "repeats": true
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- "m_parent_index": 18,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_TOPOLOGY",
- "sub_section": "/packages/25/section_definitions/250",
- "repeats": true
- },
- {
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- "m_parent_index": 19,
- "m_parent_sub_section": "sub_sections",
- "name": "x_cpmd_section_input_QMMM_UPDATE_LIST",
- "sub_section": "/packages/25/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/25/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/25/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_cpmd_input_RESP_DISCARD_options",
- "description": "The options given for keyword DISCARD.",
- "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_RESP_DISCARD_parameters",
- "description": "The parameters for keyword DISCARD.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_EIGENSYSTEM_options",
- "description": "The options given for keyword EIGENSYSTEM.",
- "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_RESP_EIGENSYSTEM_parameters",
- "description": "The parameters for keyword EIGENSYSTEM.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_EPR_options",
- "description": "The options given for keyword EPR.",
- "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_RESP_EPR_parameters",
- "description": "The parameters for keyword EPR.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_FUKUI_options",
- "description": "The options given for keyword FUKUI.",
- "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_RESP_FUKUI_parameters",
- "description": "The parameters for keyword FUKUI.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_HARDNESS_options",
- "description": "The options given for keyword HARDNESS.",
- "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_RESP_HARDNESS_parameters",
- "description": "The parameters for keyword HARDNESS.",
- "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_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_cpmd_input_RESP_INTERACTION_options",
- "description": "The options given for keyword INTERACTION.",
- "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_RESP_INTERACTION_parameters",
- "description": "The parameters for keyword INTERACTION.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_KEEPREALSPACE_options",
- "description": "The options given for keyword KEEPREALSPACE.",
- "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_RESP_KEEPREALSPACE_parameters",
- "description": "The parameters for keyword KEEPREALSPACE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_KPERT_options",
- "description": "The options given for keyword KPERT.",
- "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_RESP_KPERT_parameters",
- "description": "The parameters for keyword KPERT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_LANCZOS_options",
- "description": "The options given for keyword LANCZOS.",
- "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_RESP_LANCZOS_parameters",
- "description": "The parameters for keyword LANCZOS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_NMR_options",
- "description": "The options given for keyword NMR.",
- "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_RESP_NMR_parameters",
- "description": "The parameters for keyword NMR.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_NOOPT_options",
- "description": "The options given for keyword NOOPT.",
- "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_RESP_NOOPT_parameters",
- "description": "The parameters for keyword NOOPT.",
- "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_cpmd_section_input_RESP_OACP",
- "description": "Not documented.",
- "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.",
- "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_RESP_OACP_parameters",
- "description": "The parameters for keyword OACP.",
- "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_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_cpmd_input_RESP_PHONON_options",
- "description": "The options given for keyword PHONON.",
- "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_RESP_PHONON_parameters",
- "description": "The parameters for keyword PHONON.",
- "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_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_cpmd_input_RESP_POLAK_options",
- "description": "The options given for keyword POLAK.",
- "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_RESP_POLAK_parameters",
- "description": "The parameters for keyword POLAK.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_RAMAN_options",
- "description": "The options given for keyword RAMAN.",
- "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_RESP_RAMAN_parameters",
- "description": "The parameters for keyword RAMAN.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_RESP_TIGHTPREC_options",
- "description": "The options given for keyword TIGHTPREC.",
- "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_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.",
- "type": {
- "type_kind": "python",
- "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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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/25/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_cpmd_input_SYSTEM_ACCEPTOR_options",
- "description": "The options given for keyword ACCEPTOR.",
- "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_ACCEPTOR_parameters",
- "description": "The parameters for keyword ACCEPTOR.",
- "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_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_cpmd_input_SYSTEM_ANGSTROM_options",
- "description": "The options given for keyword ANGSTROM.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CELL_options",
- "description": "The options given for keyword CELL.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CHARGE_options",
- "description": "The options given for keyword 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_cpmd_input_SYSTEM_CHARGE_parameters",
- "description": "The parameters for keyword CHARGE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CHECK_SYMMETRY_options",
- "description": "The options given for keyword CHECK_SYMMETRY.",
- "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_CHECK_SYMMETRY_parameters",
- "description": "The parameters for keyword CHECK_SYMMETRY.",
- "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_cpmd_section_input_SYSTEM_CLASSICAL_CELL",
- "description": "Not documented.",
- "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.",
- "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_CLASSICAL_CELL_parameters",
- "description": "The parameters for keyword CLASSICAL_CELL.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CLUSTER_options",
- "description": "The options given for keyword CLUSTER.",
- "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_CLUSTER_parameters",
- "description": "The parameters for keyword CLUSTER.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CONSTANT_CUTOFF_options",
- "description": "The options given for keyword CONSTANT_CUTOFF.",
- "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_CONSTANT_CUTOFF_parameters",
- "description": "The parameters for keyword CONSTANT_CUTOFF.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_LINRES_options",
- "description": "The options given for keyword COUPLINGS_LINRES.",
- "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_COUPLINGS_LINRES_parameters",
- "description": "The parameters for keyword COUPLINGS_LINRES.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 281,
- "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.",
- "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.",
- "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_COUPLINGS_NSURF_parameters",
- "description": "The parameters for keyword COUPLINGS_NSURF.",
- "type": {
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_COUPLINGS_options",
- "description": "The options given for keyword COUPLINGS.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_CUTOFF_options",
- "description": "The options given for keyword CUTOFF.",
- "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_CUTOFF_parameters",
- "description": "The parameters for keyword CUTOFF.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_DENSITY_CUTOFF_options",
- "description": "The options given for keyword DENSITY_CUTOFF.",
- "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_DENSITY_CUTOFF_parameters",
- "description": "The parameters for keyword DENSITY_CUTOFF.",
- "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_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_cpmd_input_SYSTEM_DONOR_options",
- "description": "The options given for keyword DONOR.",
- "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_DONOR_parameters",
- "description": "The parameters for keyword DONOR.",
- "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_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_cpmd_input_SYSTEM_DUAL_options",
- "description": "The options given for keyword DUAL.",
- "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_DUAL_parameters",
- "description": "The parameters for keyword DUAL.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_ENERGY_PROFILE_options",
- "description": "The options given for keyword ENERGY_PROFILE.",
- "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_ENERGY_PROFILE_parameters",
- "description": "The parameters for keyword ENERGY_PROFILE.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_EXTERNAL_FIELD_options",
- "description": "The options given for keyword EXTERNAL_FIELD.",
- "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_EXTERNAL_FIELD_parameters",
- "description": "The parameters for keyword EXTERNAL_FIELD.",
- "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_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_cpmd_input_SYSTEM_HFX_CUTOFF_options",
- "description": "The options given for keyword HFX_CUTOFF.",
- "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_HFX_CUTOFF_parameters",
- "description": "The parameters for keyword HFX_CUTOFF.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 290,
- "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.",
- "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.",
- "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_ISOTROPIC_CELL_parameters",
- "description": "The parameters for keyword ISOTROPIC_CELL.",
- "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_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_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.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_KPOINTS_parameters",
- "description": "The parameters for keyword KPOINTS.",
- "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_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_cpmd_input_SYSTEM_LOW_SPIN_EXCITATION_LSETS_options",
- "description": "The options given for keyword LOW_SPIN_EXCITATION_LSETS.",
- "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_LSETS_parameters",
- "description": "The parameters for keyword LOW_SPIN_EXCITATION_LSETS.",
- "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_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": 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.",
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "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_def": "nomad.metainfo.metainfo.Quantity",
- "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_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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.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.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_SYSTEM_WGAUSS_options",
- "description": "The options given for keyword WGAUSS.",
- "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_WGAUSS_parameters",
- "description": "The parameters for keyword WGAUSS.",
- "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_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_cpmd_input_SYSTEM_ZFLEXIBLE_CELL_options",
- "description": "The options given for keyword ZFLEXIBLE_CELL.",
- "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_ZFLEXIBLE_CELL_parameters",
- "description": "The parameters for keyword ZFLEXIBLE_CELL.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 313,
- "m_parent_sub_section": "section_definitions",
- "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_cpmd_input_SYSTEM_default_keyword",
- "description": "The parameters that are present in the section SYSTEM even without a keyword.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ],
- "sub_sections": [
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- "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": [
- {
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- "m_parent_index": 0,
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_DAVIDSON_RDIIS_parameters",
- "description": "The parameters for keyword DAVIDSON_RDIIS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- }
- ]
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- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_DIAGONALIZER_options",
- "description": "The options given for keyword DIAGONALIZER.",
- "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_TDDFT_DIAGONALIZER_parameters",
- "description": "The parameters for keyword DIAGONALIZER.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_EXTPOT_options",
- "description": "The options given for keyword EXTPOT.",
- "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_TDDFT_EXTPOT_parameters",
- "description": "The parameters for keyword EXTPOT.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_FORCE_STATE_options",
- "description": "The options given for keyword FORCE_STATE.",
- "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_TDDFT_FORCE_STATE_parameters",
- "description": "The parameters for keyword FORCE_STATE.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_LOCALIZATION_options",
- "description": "The options given for keyword LOCALIZATION.",
- "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_TDDFT_LOCALIZATION_parameters",
- "description": "The parameters for keyword LOCALIZATION.",
- "type": {
- "type_kind": "python",
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_MOLECULAR_STATES_options",
- "description": "The options given for keyword MOLECULAR_STATES.",
- "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_TDDFT_MOLECULAR_STATES_parameters",
- "description": "The parameters for keyword MOLECULAR_STATES.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_PCG_PARAMETER_options",
- "description": "The options given for keyword PCG_PARAMETER.",
- "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_TDDFT_PCG_PARAMETER_parameters",
- "description": "The parameters for keyword PCG_PARAMETER.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_PROPERTY_options",
- "description": "The options given for keyword PROPERTY.",
- "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_TDDFT_PROPERTY_parameters",
- "description": "The parameters for keyword PROPERTY.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_REORDER_LOCAL_options",
- "description": "The options given for keyword REORDER_LOCAL.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_REORDER_options",
- "description": "The options given for keyword REORDER.",
- "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_TDDFT_REORDER_parameters",
- "description": "The parameters for keyword REORDER.",
- "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_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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_TDDFT_ROTATION_PARAMETER_options",
- "description": "The options given for keyword ROTATION_PARAMETER.",
- "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_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": 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.",
- "type": {
- "type_kind": "python",
- "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/25/section_definitions/314",
- "repeats": true
- },
- {
- "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/25/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/25/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/25/section_definitions/317",
- "repeats": true
- },
- {
- "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/25/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/25/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/25/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/25/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/25/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/25/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/25/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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_cpmd_input_VDW_VDW_PARAMETERS_options",
- "description": "The options given for keyword VDW_PARAMETERS.",
- "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_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",
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- },
- "shape": []
- },
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- },
- "shape": []
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- },
- "shape": []
- },
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- },
- "shape": []
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- "m_parent_index": 0,
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- "unit": "coulomb * meter"
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- "unit": "coulomb * meter"
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- "unit": "coulomb * meter"
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- }
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- "unit": "coulomb"
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- "name": "x_exciting_scf_threshold_force_change_list",
- "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF\nrun.",
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- "type_data": "float64"
- },
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- "m_parent_sub_section": "quantities",
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- "description": "Convergence tolerance for forces (not including IBS contribution) during the SCF\nrun",
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- "type_data": "float64"
- },
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- "unit": "newton"
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "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",
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- "type_data": "str"
- },
- "shape": []
- },
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- "m_parent_sub_section": "quantities",
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- "unit": "joule"
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- "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.",
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- },
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- "m_parent_sub_section": "quantities",
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- "shape": []
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- "m_parent_sub_section": "quantities",
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- "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).",
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- 4
- ]
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- "type_data": "float64"
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- "m_parent_sub_section": "quantities",
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- "m_parent_sub_section": "quantities",
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- "type": {
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
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- "shape": []
- },
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- "m_parent_sub_section": "quantities",
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- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
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- "description": "X-ray absorption spectrum",
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- "shape": []
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- {
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- "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).",
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- "type_data": "int32"
- },
- "shape": [
- 2
- ]
- },
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- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xasatom",
- "description": "Atom number for which the XAS is calculated.",
- "type": {
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- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_bse_xasedge",
- "description": "Defines the initial states of the XAS calculation.",
- "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_exciting_xs_bse_xasspecies",
- "description": "Species number for which the XAS is calculated..",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "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.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.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.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.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.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.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.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.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.Quantity",
- "m_parent_index": 35,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_screening_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": 36,
- "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.",
- "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_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"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
- "m_parent_sub_section": "quantities",
- "name": "x_exciting_xs_tddft_analytic_continuation",
- "description": "Analytic continuation for the calculation of the Kohn-Sham response function",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "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.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.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.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.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.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.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.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.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.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.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.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.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.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.Section",
- "m_parent_index": 20,
- "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/29/section_definitions/0",
- "repeats": true
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 30,
- "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": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_basis_func_l",
- "description": "-",
- "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_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": "-",
- "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_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_angular_grids_method",
- "description": "angular grids method (specifed or auto)",
- "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",
- "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_fhi_aims_controlIn_cut_pot2",
- "description": "second parameter of cut\\_pot",
- "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_fhi_aims_controlIn_cut_pot3",
- "description": "third parameter of cut\\_pot",
- "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_fhi_aims_controlIn_division1",
- "description": "first parameter of division (position)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "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_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_division",
- "description": "division parameters",
- "type": {
- "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": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_l_hartree",
- "description": "angular leven for the hartreee part",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_fhi_aims_controlIn_mass",
- "description": "mass of the nucleus in atomic mass units",
- "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_fhi_aims_controlIn_nucleus",
- "description": "charge of the nucleus",
- "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_fhi_aims_controlIn_outer_grid",
- "description": "outer grid",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
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- "m_parent_index": 22,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzzz",
- "description": "Value of the zzzz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxxy",
- "description": "Value of the xxxy component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxxz",
- "description": "Value of the xxxz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyyx",
- "description": "Value of the yyyx component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyyz",
- "description": "Value of the yyyz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzzx",
- "description": "Value of the zzzx component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzzy",
- "description": "Value of the zzzy component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxyy",
- "description": "Value of the xxyy component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxzz",
- "description": "Value of the xxzz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyzz",
- "description": "Value of the yyzz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_xxyz",
- "description": "Value of the xxyz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_yyxz",
- "description": "Value of the yyxz component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "m_parent_sub_section": "quantities",
- "name": "hexadecapole_moment_zzxy",
- "description": "Value of the zzxy component of the hexadecapole moment (Debye-Ang**3).",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "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.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": [
- "x_gaussian_number_of_lm_molecular_multipoles",
- 2
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "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).",
- "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_gaussian_molecular_multipole_values",
- "description": "Value of the multipoles (including the monopole/charge for $l$ = 0, the dipole for\n$l$ = 1, etc.).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "x_gaussian_number_of_lm_molecular_multipoles"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
- "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.",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- },
- "shape": []
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "x_gaussian_section_geometry_optimization_info",
- "description": "Specifies whether a geometry optimization is converged.",
- "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.",
- "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_gaussian_section_frequencies",
- "description": "section for the values of the frequencies, reduced masses and normal mode vectors",
- "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",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_frequency_rows"
- ]
- },
- {
- "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",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_frequencies"
- ]
- },
- {
- "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",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_reduced_masses_rows"
- ]
- },
- {
- "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",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_frequencies"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_normal_modes",
- "description": "normal mode vectors",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_normal_modes_rows"
- ]
- },
- {
- "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",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "number_of_frequencies",
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_temperature",
- "description": "Value of temperature for thermochemical values",
- "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_gaussian_pressure",
- "description": "Value of pressure for thermochemical values",
- "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_gaussian_moment_of_inertia_X",
- "description": "X component of moment of inertia",
- "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_gaussian_moment_of_inertia_Y",
- "description": "Y component of moment of inertia",
- "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_gaussian_moment_of_inertia_Z",
- "description": "Z component of moment of inertia",
- "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_gaussian_moments",
- "description": "Values of moments of inertia",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- 3
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_zero_point_energy",
- "description": "Value of zero-point energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_thermal_correction_energy",
- "description": "Value of thermal correction to total energy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_thermal_correction_enthalpy",
- "description": "Value of thermal correction to enthalpy",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_thermal_correction_free_energy",
- "description": "Value of thermal correction to Gibbs free energy",
- "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_sub_section": "quantities",
- "name": "x_gaussian_force_constants",
- "description": "Force constant matrix elements",
- "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_gaussian_force_constant_values",
- "description": "Force constant matrix element values",
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_occ_symmetry_values",
- "description": "symmetry of the alpha occupied MOs",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_alpha_occ_rows"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_vir_symmetry_values",
- "description": "symmetry of the alpha virtual MOs",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_alpha_vir_rows"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_occ_symmetry_values",
- "description": "symmetry of the beta occupied MOs",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_beta_occ_rows"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_vir_symmetry_values",
- "description": "symmetry of the beta virtual MOs",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_beta_vir_rows"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_alpha_symmetries",
- "description": "symmetry of the alpha MOs",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": [
- "number_of_alpha_mos"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_beta_symmetries",
- "description": "symmetry of the beta MOs",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_elstate_symmetry",
- "description": "symmetry group of the electronic state",
- "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_gaussian_section_elstruc_method",
- "description": "Section containing electronic structure method.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_electronic_structure_method",
- "description": "Name of electronic structure method.",
- "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_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": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp2_correction_energy",
- "description": "Difference between SCF and MP2 energies.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp3_correction_energy",
- "description": "Difference between SCF and MP3 energies.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [],
- "unit": "joule"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_gaussian_mp4dq_correction_energy",
- "description": "Difference between SCF and MP4(DQ) energies.",
- "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_gaussian_mp4sdq_correction_energy",
- "description": "Difference between SCF and MP4(SDQ) energies.",
- "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_gaussian_mp4sdtq_correction_energy",
- "description": "Difference between SCF and MP4(SDTQ) energies.",
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- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_info_energy_ion_ion",
- "description": "ion-ion interaction energy",
- "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_sub_section": "quantities",
- "name": "x_octopus_info_scf_converged_iterations",
- "description": "number of scf iterations to converge calculation",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_log_svn_revision",
- "description": "octopus svn revision",
- "type": {
- "type_kind": "numpy",
- "type_data": "int32"
- },
- "shape": []
- }
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 38,
- "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": [
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- ],
- "extends_base_section": true,
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "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/38/category_definitions/0"
- ],
- "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_octopus_input_ABShape",
- "description": "Octopus input parameter \"ABShape\" of type \"block\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_AbsorbingBoundaries",
- "description": "Octopus input parameter \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_ABWidth",
- "description": "Octopus input parameter \"ABWidth\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_AlphaFMM",
- "description": "Octopus input parameter \"AlphaFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_AnimationMultiFiles",
- "description": "Octopus input parameter \"AnimationMultiFiles\" of type \"logical\" in section\n\"Utilities::oct-xyz-anim\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "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/38/category_definitions/0"
- ],
- "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_octopus_input_ArpackInitialTolerance",
- "description": "Octopus input parameter \"ArpackInitialTolerance\" of type \"float\" in section\n\"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "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/38/category_definitions/0"
- ],
- "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_octopus_input_AxisType",
- "description": "Octopus input parameter \"AxisType\" of type \"integer\" in section \"Utilities::oct-\ncenter-geom\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_CalcDipoleMtxels",
- "description": "Octopus input parameter \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "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/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_VmtxelNumCondBands",
- "description": "Octopus input parameter \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_VmtxelNumValBands",
- "description": "Octopus input parameter \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_VmtxelPolarization",
- "description": "Octopus input parameter \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_Vxc_diag_nmax",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_Vxc_diag_nmin",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_Vxc_offdiag_nmax",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_Vxc_offdiag_nmin",
- "description": "Octopus input parameter \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BerkeleyGW_WFN_filename",
- "description": "Octopus input parameter \"BerkeleyGW_WFN_filename\" of type \"string\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BornChargeSumRuleCorrection",
- "description": "Octopus input parameter \"BornChargeSumRuleCorrection\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "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/38/category_definitions/0"
- ],
- "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_octopus_input_BoxShapeUsDef",
- "description": "Octopus input parameter \"BoxShapeUsDef\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_BoxShape",
- "description": "Octopus input parameter \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation\nBox\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "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_octopus_input_CalcEigenvalues",
- "description": "Octopus input parameter \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CalculateSelfInducedMagneticField",
- "description": "Octopus input parameter \"CalculateSelfInducedMagneticField\" of type \"logical\" in\nsection \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 29,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
- "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/38/category_definitions/0"
- ],
- "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_octopus_input_CasidaQuadratureOrder",
- "description": "Octopus input parameter \"CasidaQuadratureOrder\" of type \"integer\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_CasidaSpectrumEnergyStep",
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- "m_parent_sub_section": "quantities",
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- "description": "Octopus input parameter \"CasidaSpectrumRotationMatrix\" of type \"block\" in section\n\"Utilities::oct-casida_spectrum\"",
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- "description": "Octopus input parameter \"ComplexScalingPenalizationFactor\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
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- "description": "Octopus input parameter \"ComplexScalingRotateSpectrum\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
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- "description": "Octopus input parameter \"ComplexScaling\" of type \"flag\" in section\n\"Hamiltonian::ComplexScaling\"",
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- "description": "Octopus input parameter \"ConductivityFromForces\" of type \"logical\" in section\n\"Utilities::oct-conductivity_spectrum\"",
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- "description": "Octopus input parameter \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-conductivity_spectrum\"",
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- "description": "Octopus input parameter \"ConvertHow\" of type \"integer\" in section \"Utilities::oct-\nconvert\"",
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- "description": "Octopus input parameter \"ConvertOutputFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
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- "description": "Octopus input parameter \"ConvertOutputFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 86,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 87,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 88,
- "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/38/category_definitions/0"
- ],
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 90,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 91,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 92,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 93,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 94,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Debug",
- "description": "Octopus input parameter \"Debug\" of type \"flag\" in section \"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 95,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DegeneracyThreshold",
- "description": "Octopus input parameter \"DegeneracyThreshold\" of type \"float\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 96,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 97,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 98,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 99,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 100,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 101,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Dimensions",
- "description": "Octopus input parameter \"Dimensions\" of type \"integer\" in section \"System\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 102,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 103,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 104,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSEnergyMax",
- "description": "Octopus input parameter \"DOSEnergyMax\" of type \"float\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 105,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSEnergyMin",
- "description": "Octopus input parameter \"DOSEnergyMin\" of type \"float\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 106,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSEnergyPoints",
- "description": "Octopus input parameter \"DOSEnergyPoints\" of type \"integer\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 107,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DOSGamma",
- "description": "Octopus input parameter \"DOSGamma\" of type \"float\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 108,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 109,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DoubleGridOrder",
- "description": "Octopus input parameter \"DoubleGridOrder\" of type \"integer\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 110,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_DoubleGrid",
- "description": "Octopus input parameter \"DoubleGrid\" of type \"logical\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 111,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverArnoldiVectors",
- "description": "Octopus input parameter \"EigensolverArnoldiVectors\" of type \"integer\" in section\n\"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 112,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverArpackInitialResid",
- "description": "Octopus input parameter \"EigensolverArpackInitialResid\" of type \"integer\" in\nsection \"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 113,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverArpackSort",
- "description": "Octopus input parameter \"EigensolverArpackSort\" of type \"string\" in section\n\"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 114,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverImaginaryTime",
- "description": "Octopus input parameter \"EigensolverImaginaryTime\" of type \"float\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 115,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverMaxIter",
- "description": "Octopus input parameter \"EigensolverMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 116,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverMinimizationIter",
- "description": "Octopus input parameter \"EigensolverMinimizationIter\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 117,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EigensolverParpack",
- "description": "Octopus input parameter \"EigensolverParpack\" of type \"logical\" in section\n\"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 118,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 119,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 120,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 122,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcBornCharges",
- "description": "Octopus input parameter \"EMCalcBornCharges\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 123,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcDiagonalField",
- "description": "Octopus input parameter \"EMCalcDiagonalField\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 124,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcMagnetooptics",
- "description": "Octopus input parameter \"EMCalcMagnetooptics\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 125,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMCalcRotatoryResponse",
- "description": "Octopus input parameter \"EMCalcRotatoryResponse\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 126,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMEta",
- "description": "Octopus input parameter \"EMEta\" of type \"float\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 127,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMForceNoKdotP",
- "description": "Octopus input parameter \"EMForceNoKdotP\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 128,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMFreqsSort",
- "description": "Octopus input parameter \"EMFreqsSort\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 129,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMFreqs",
- "description": "Octopus input parameter \"EMFreqs\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 130,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 131,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMMagnetoopticsNoHVar",
- "description": "Octopus input parameter \"EMMagnetoopticsNoHVar\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 132,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMOccupiedResponse",
- "description": "Octopus input parameter \"EMOccupiedResponse\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 133,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMPerturbationType",
- "description": "Octopus input parameter \"EMPerturbationType\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 134,
- "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\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 135,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMStaticElectricField",
- "description": "Octopus input parameter \"EMStaticElectricField\" of type \"float\" in section \"Linear\nResponse::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 136,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EMVerbose",
- "description": "Octopus input parameter \"EMVerbose\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 137,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 138,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 139,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_EwaldAlpha",
- "description": "Octopus input parameter \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 140,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ExcessCharge",
- "description": "Octopus input parameter \"ExcessCharge\" of type \"float\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 141,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ExperimentalFeatures",
- "description": "Octopus input parameter \"ExperimentalFeatures\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 142,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ExtraStates",
- "description": "Octopus input parameter \"ExtraStates\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 143,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FeastContour",
- "description": "Octopus input parameter \"FeastContour\" of type \"block\" in section\n\"SCF::Eigensolver::FEAST\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 144,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FeastMaxIter",
- "description": "Octopus input parameter \"FeastMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver::FEAST\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 145,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FFTLibrary",
- "description": "Octopus input parameter \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 146,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FFTOptimize",
- "description": "Octopus input parameter \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 147,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FFTPreparePlan",
- "description": "Octopus input parameter \"FFTPreparePlan\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 148,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FilterPotentials",
- "description": "Octopus input parameter \"FilterPotentials\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 149,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 150,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 151,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ForceTotalEnforce",
- "description": "Octopus input parameter \"ForceTotalEnforce\" of type \"logical\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 152,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_FromScratch",
- "description": "Octopus input parameter \"FromScratch\" of type \"logical\" in section \"Execution\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 153,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 154,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 155,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GaugeFieldDynamics",
- "description": "Octopus input parameter \"GaugeFieldDynamics\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 156,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GaugeVectorField",
- "description": "Octopus input parameter \"GaugeVectorField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 157,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 158,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 159,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 160,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 161,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 162,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 163,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 164,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 165,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 166,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 167,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_GyromagneticRatio",
- "description": "Octopus input parameter \"GyromagneticRatio\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 168,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 169,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_IgnoreExternalIons",
- "description": "Octopus input parameter \"IgnoreExternalIons\" of type \"logical\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 170,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_InitialSpins",
- "description": "Octopus input parameter \"InitialSpins\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 171,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 172,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 173,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 174,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 175,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 176,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 177,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 178,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 179,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 180,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 181,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 182,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 183,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 184,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 185,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 186,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 187,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPointsGrid",
- "description": "Octopus input parameter \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 188,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 189,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 190,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 191,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_KPoints",
- "description": "Octopus input parameter \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 192,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 193,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 194,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 195,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 196,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 197,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 198,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOAlternative",
- "description": "Octopus input parameter \"LCAOAlternative\" of type \"logical\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 199,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOComplexYlms",
- "description": "Octopus input parameter \"LCAOComplexYlms\" of type \"logical\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 200,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAODiagTol",
- "description": "Octopus input parameter \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 201,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAODimension",
- "description": "Octopus input parameter \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 202,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 203,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 204,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 205,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOScaleFactor",
- "description": "Octopus input parameter \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 206,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LCAOStart",
- "description": "Octopus input parameter \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 207,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 208,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 209,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 210,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 211,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 212,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 213,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 214,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 215,
- "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/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 216,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDOutput",
- "description": "Octopus input parameter \"LDOutput\" of type \"flag\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 217,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDOverWrite",
- "description": "Octopus input parameter \"LDOverWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 218,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDRadiiFile",
- "description": "Octopus input parameter \"LDRadiiFile\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 219,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDRestartFolder",
- "description": "Octopus input parameter \"LDRestartFolder\" of type \"string\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 220,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDRestart",
- "description": "Octopus input parameter \"LDRestart\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 221,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDStart",
- "description": "Octopus input parameter \"LDStart\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 222,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDStep",
- "description": "Octopus input parameter \"LDStep\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 223,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDUpdate",
- "description": "Octopus input parameter \"LDUpdate\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 224,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LDUseAtomicRadii",
- "description": "Octopus input parameter \"LDUseAtomicRadii\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 225,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_libvdwxcDebug",
- "description": "Octopus input parameter \"libvdwxcDebug\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 226,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_libvdwxcMode",
- "description": "Octopus input parameter \"libvdwxcMode\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 227,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_libvdwxcVDWFactor",
- "description": "Octopus input parameter \"libvdwxcVDWFactor\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 228,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LinearSolverMaxIter",
- "description": "Octopus input parameter \"LinearSolverMaxIter\" of type \"integer\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 229,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LinearSolver",
- "description": "Octopus input parameter \"LinearSolver\" of type \"integer\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 230,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LocalDomains",
- "description": "Octopus input parameter \"LocalDomains\" of type \"block\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 231,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LocalMagneticMomentsSphereRadius",
- "description": "Octopus input parameter \"LocalMagneticMomentsSphereRadius\" of type \"float\" in\nsection \"Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 232,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRConvAbsDens",
- "description": "Octopus input parameter \"LRConvAbsDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 233,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRConvRelDens",
- "description": "Octopus input parameter \"LRConvRelDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 234,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRMaximumIter",
- "description": "Octopus input parameter \"LRMaximumIter\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 235,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRTolAdaptiveFactor",
- "description": "Octopus input parameter \"LRTolAdaptiveFactor\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 236,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRTolFinalTol",
- "description": "Octopus input parameter \"LRTolFinalTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 237,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRTolInitTol",
- "description": "Octopus input parameter \"LRTolInitTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 238,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRTolIterWindow",
- "description": "Octopus input parameter \"LRTolIterWindow\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 239,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_LRTolScheme",
- "description": "Octopus input parameter \"LRTolScheme\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 240,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Lsize",
- "description": "Octopus input parameter \"Lsize\" of type \"block\" in section \"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 241,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MagneticGaugeCorrection",
- "description": "Octopus input parameter \"MagneticGaugeCorrection\" of type \"integer\" in section\n\"Linear Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 242,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MainAxis",
- "description": "Octopus input parameter \"MainAxis\" of type \"block\" in section \"Utilities::oct-\ncenter-geom\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 243,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MassScaling",
- "description": "Octopus input parameter \"MassScaling\" of type \"block\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 244,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MaximumIterBerry",
- "description": "Octopus input parameter \"MaximumIterBerry\" of type \"integer\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 245,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MaximumIter",
- "description": "Octopus input parameter \"MaximumIter\" of type \"integer\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 246,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MemoryLimit",
- "description": "Octopus input parameter \"MemoryLimit\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 247,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshBlockSize",
- "description": "Octopus input parameter \"MeshBlockSize\" of type \"block\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 248,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshOrder",
- "description": "Octopus input parameter \"MeshOrder\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 249,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartitionDir",
- "description": "Octopus input parameter \"MeshPartitionDir\" of type \"string\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 250,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartitionPackage",
- "description": "Octopus input parameter \"MeshPartitionPackage\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 251,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartitionRead",
- "description": "Octopus input parameter \"MeshPartitionRead\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 252,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartitionStencil",
- "description": "Octopus input parameter \"MeshPartitionStencil\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 253,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartitionVirtualSize",
- "description": "Octopus input parameter \"MeshPartitionVirtualSize\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 254,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartitionWrite",
- "description": "Octopus input parameter \"MeshPartitionWrite\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 255,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshPartition",
- "description": "Octopus input parameter \"MeshPartition\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 256,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MeshUseTopology",
- "description": "Octopus input parameter \"MeshUseTopology\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 257,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MixField",
- "description": "Octopus input parameter \"MixField\" of type \"integer\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 258,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MixingPreconditioner",
- "description": "Octopus input parameter \"MixingPreconditioner\" of type \"logical\" in section\n\"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 259,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MixingScheme",
- "description": "Octopus input parameter \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 260,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Mixing",
- "description": "Octopus input parameter \"Mixing\" of type \"float\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 261,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MixInterval",
- "description": "Octopus input parameter \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 262,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MixNumberSteps",
- "description": "Octopus input parameter \"MixNumberSteps\" of type \"integer\" in section\n\"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 263,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MomentumTransfer",
- "description": "Octopus input parameter \"MomentumTransfer\" of type \"block\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 264,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MoveIons",
- "description": "Octopus input parameter \"MoveIons\" of type \"logical\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 265,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MPIDebugHook",
- "description": "Octopus input parameter \"MPIDebugHook\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 266,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MultigridLevels",
- "description": "Octopus input parameter \"MultigridLevels\" of type \"integer\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 267,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MultiResolutionArea",
- "description": "Octopus input parameter \"MultiResolutionArea\" of type \"block\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 268,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_MultiResolutionInterpolationOrder",
- "description": "Octopus input parameter \"MultiResolutionInterpolationOrder\" of type \"integer\" in\nsection \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 269,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NDimModelmb",
- "description": "Octopus input parameter \"NDimModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 270,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NFFTCutoff",
- "description": "Octopus input parameter \"NFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 271,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NFFTGuruInterface",
- "description": "Octopus input parameter \"NFFTGuruInterface\" of type \"logical\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 272,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NFFTOversampling",
- "description": "Octopus input parameter \"NFFTOversampling\" of type \"float\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 273,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NFFTPrecompute",
- "description": "Octopus input parameter \"NFFTPrecompute\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 274,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NLOperatorCompactBoundaries",
- "description": "Octopus input parameter \"NLOperatorCompactBoundaries\" of type \"logical\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 275,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NParticleModelmb",
- "description": "Octopus input parameter \"NParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 276,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_NTypeParticleModelmb",
- "description": "Octopus input parameter \"NTypeParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 277,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Occupations",
- "description": "Octopus input parameter \"Occupations\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 278,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTCheckGradient",
- "description": "Octopus input parameter \"OCTCheckGradient\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 279,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTClassicalTarget",
- "description": "Octopus input parameter \"OCTClassicalTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 280,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTControlFunctionOmegaMax",
- "description": "Octopus input parameter \"OCTControlFunctionOmegaMax\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 281,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTControlFunctionRepresentation",
- "description": "Octopus input parameter \"OCTControlFunctionRepresentation\" of type \"integer\" in\nsection \"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 282,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTControlFunctionType",
- "description": "Octopus input parameter \"OCTControlFunctionType\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 283,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTCurrentFunctional",
- "description": "Octopus input parameter \"OCTCurrentFunctional\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 284,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTCurrentWeight",
- "description": "Octopus input parameter \"OCTCurrentWeight\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 285,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTDelta",
- "description": "Octopus input parameter \"OCTDelta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 286,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTDirectStep",
- "description": "Octopus input parameter \"OCTDirectStep\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 287,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTDoubleCheck",
- "description": "Octopus input parameter \"OCTDoubleCheck\" of type \"logical\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 288,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTDumpIntermediate",
- "description": "Octopus input parameter \"OCTDumpIntermediate\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 289,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTEps",
- "description": "Octopus input parameter \"OCTEps\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 290,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTEta",
- "description": "Octopus input parameter \"OCTEta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 291,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTExcludedStates",
- "description": "Octopus input parameter \"OCTExcludedStates\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 292,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTFilter",
- "description": "Octopus input parameter \"OCTFilter\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 293,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTFixFluenceTo",
- "description": "Octopus input parameter \"OCTFixFluenceTo\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 294,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTFixInitialFluence",
- "description": "Octopus input parameter \"OCTFixInitialFluence\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 295,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTHarmonicWeight",
- "description": "Octopus input parameter \"OCTHarmonicWeight\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 296,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTInitialState",
- "description": "Octopus input parameter \"OCTInitialState\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 297,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTInitialTransformStates",
- "description": "Octopus input parameter \"OCTInitialTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 298,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTInitialUserdefined",
- "description": "Octopus input parameter \"OCTInitialUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 299,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTLaserEnvelope",
- "description": "Octopus input parameter \"OCTLaserEnvelope\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 300,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTLocalTarget",
- "description": "Octopus input parameter \"OCTLocalTarget\" of type \"string\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 301,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTMaxIter",
- "description": "Octopus input parameter \"OCTMaxIter\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 302,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTMomentumDerivatives",
- "description": "Octopus input parameter \"OCTMomentumDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 303,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTNumberCheckPoints",
- "description": "Octopus input parameter \"OCTNumberCheckPoints\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 304,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTOptimizeHarmonicSpectrum",
- "description": "Octopus input parameter \"OCTOptimizeHarmonicSpectrum\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 305,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTPenalty",
- "description": "Octopus input parameter \"OCTPenalty\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 306,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTPositionDerivatives",
- "description": "Octopus input parameter \"OCTPositionDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 307,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTRandomInitialGuess",
- "description": "Octopus input parameter \"OCTRandomInitialGuess\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 308,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTScheme",
- "description": "Octopus input parameter \"OCTScheme\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 309,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTSpatialCurrWeight",
- "description": "Octopus input parameter \"OCTSpatialCurrWeight\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 310,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTStartIterCurrTg",
- "description": "Octopus input parameter \"OCTStartIterCurrTg\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 311,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTargetDensityFromState",
- "description": "Octopus input parameter \"OCTTargetDensityFromState\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 312,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTargetDensity",
- "description": "Octopus input parameter \"OCTTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 313,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTargetOperator",
- "description": "Octopus input parameter \"OCTTargetOperator\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
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- "type_kind": "python",
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- },
- "shape": []
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- {
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- "m_parent_index": 314,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTargetSpin",
- "description": "Octopus input parameter \"OCTTargetSpin\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
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- "/packages/38/category_definitions/0"
- ],
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- "type_kind": "python",
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- "shape": []
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- "m_parent_index": 315,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTargetTransformStates",
- "description": "Octopus input parameter \"OCTTargetTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
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- "m_parent_index": 316,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTargetUserdefined",
- "description": "Octopus input parameter \"OCTTargetUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
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- ],
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- "type_kind": "python",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTTdTarget",
- "description": "Octopus input parameter \"OCTTdTarget\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
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- "type_kind": "python",
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- "m_parent_index": 318,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OCTVelocityDerivatives",
- "description": "Octopus input parameter \"OCTVelocityDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
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- "m_parent_index": 319,
- "m_parent_sub_section": "quantities",
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- "description": "Octopus input parameter \"OCTVelocityTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
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- "m_parent_index": 320,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OEPLevel",
- "description": "Octopus input parameter \"OEPLevel\" of type \"integer\" in section \"Hamiltonian::XC\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OEPMixing",
- "description": "Octopus input parameter \"OEPMixing\" of type \"float\" in section \"Hamiltonian::XC\"",
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- "/packages/38/category_definitions/0"
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- "m_parent_sub_section": "quantities",
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- "description": "Octopus input parameter \"OnlyUserDefinedInitialStates\" of type \"logical\" in\nsection \"States\"",
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- "m_parent_index": 323,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OpenCLBenchmark",
- "description": "Octopus input parameter \"OpenCLBenchmark\" of type \"logical\" in section\n\"Execution::OpenCL\"",
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- "m_parent_index": 324,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OpenCLDevice",
- "description": "Octopus input parameter \"OpenCLDevice\" of type \"integer\" in section\n\"Execution::OpenCL\"",
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- "/packages/38/category_definitions/0"
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OpenCLPlatform",
- "description": "Octopus input parameter \"OpenCLPlatform\" of type \"integer\" in section\n\"Execution::OpenCL\"",
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- "/packages/38/category_definitions/0"
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- "name": "x_octopus_input_OpenSCADIsovalue",
- "description": "Octopus input parameter \"OpenSCADIsovalue\" of type \"float\" in section \"Output\"",
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- "m_parent_index": 327,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OperateComplexSingle",
- "description": "Octopus input parameter \"OperateComplexSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
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- "/packages/38/category_definitions/0"
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- "m_parent_index": 328,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OperateComplex",
- "description": "Octopus input parameter \"OperateComplex\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OperateDouble",
- "description": "Octopus input parameter \"OperateDouble\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
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- "m_parent_index": 330,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OperateOpenCL",
- "description": "Octopus input parameter \"OperateOpenCL\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
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- "type_kind": "python",
- "type_data": "str"
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- "m_parent_index": 331,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OperateSingle",
- "description": "Octopus input parameter \"OperateSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
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- "m_parent_index": 332,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OutputBandsGnuplotMode",
- "description": "Octopus input parameter \"OutputBandsGnuplotMode\" of type \"logical\" in section\n\"Output\"",
- "categories": [
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OutputBandsGraceMode",
- "description": "Octopus input parameter \"OutputBandsGraceMode\" of type \"logical\" in section\n\"Output\"",
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- "description": "Octopus input parameter \"OutputDuringSCF\" of type \"logical\" in section \"Output\"",
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- "description": "Octopus input parameter \"OutputFormat\" of type \"flag\" in section \"Output\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OutputInterval",
- "description": "Octopus input parameter \"OutputInterval\" of type \"integer\" in section \"Output\"",
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- "type_data": "str"
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- "description": "Octopus input parameter \"OutputIterDir\" of type \"string\" in section \"Output\"",
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- "m_parent_sub_section": "quantities",
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- "description": "Octopus input parameter \"OutputMatrixElements\" of type \"flag\" in section \"Output\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OutputMEMultipoles",
- "description": "Octopus input parameter \"OutputMEMultipoles\" of type \"integer\" in section \"Output\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_OutputWfsNumber",
- "description": "Octopus input parameter \"OutputWfsNumber\" of type \"string\" in section \"Output\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Output",
- "description": "Octopus input parameter \"Output\" of type \"flag\" in section \"Output\"",
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- "m_parent_index": 342,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParallelizationNumberSlaves",
- "description": "Octopus input parameter \"ParallelizationNumberSlaves\" of type \"integer\" in section\n\"Execution::Parallelization\"",
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- "m_parent_index": 343,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParallelizationOfDerivatives",
- "description": "Octopus input parameter \"ParallelizationOfDerivatives\" of type \"integer\" in\nsection \"Execution::Parallelization\"",
- "categories": [
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- ],
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- "m_parent_index": 344,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParallelizationPoissonAllNodes",
- "description": "Octopus input parameter \"ParallelizationPoissonAllNodes\" of type \"logical\" in\nsection \"Execution::Parallelization\"",
- "categories": [
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- ],
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- "m_parent_index": 345,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParDomains",
- "description": "Octopus input parameter \"ParDomains\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
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- "m_parent_index": 346,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParKPoints",
- "description": "Octopus input parameter \"ParKPoints\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
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- ],
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- "m_parent_index": 347,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParOther",
- "description": "Octopus input parameter \"ParOther\" of type \"integer\" in section\n\"Execution::Parallelization\"",
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- ],
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- "m_parent_index": 348,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParStates",
- "description": "Octopus input parameter \"ParStates\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
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- ],
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- "m_parent_index": 349,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ParticleMass",
- "description": "Octopus input parameter \"ParticleMass\" of type \"float\" in section \"Hamiltonian\"",
- "categories": [
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- ],
- "type": {
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- "m_parent_index": 350,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PartitionPrint",
- "description": "Octopus input parameter \"PartitionPrint\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
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- "m_parent_index": 351,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMCalcMethod",
- "description": "Octopus input parameter \"PCMCalcMethod\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
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- "m_parent_index": 352,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMCalculation",
- "description": "Octopus input parameter \"PCMCalculation\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
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- "/packages/38/category_definitions/0"
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMCavity",
- "description": "Octopus input parameter \"PCMCavity\" of type \"string\" in section \"Hamiltonian::PCM\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMChargeSmearNN",
- "description": "Octopus input parameter \"PCMChargeSmearNN\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
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- "m_parent_index": 355,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMDynamicEpsilon",
- "description": "Octopus input parameter \"PCMDynamicEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
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- "m_parent_index": 356,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMGamessBenchmark",
- "description": "Octopus input parameter \"PCMGamessBenchmark\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
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- "m_parent_index": 357,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMQtotTol",
- "description": "Octopus input parameter \"PCMQtotTol\" of type \"float\" in section \"Hamiltonian::PCM\"",
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- "m_parent_index": 358,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMRadiusScaling",
- "description": "Octopus input parameter \"PCMRadiusScaling\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
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- "m_parent_index": 359,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMRenormCharges",
- "description": "Octopus input parameter \"PCMRenormCharges\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 360,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMSmearingFactor",
- "description": "Octopus input parameter \"PCMSmearingFactor\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 361,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMSpheresOnH",
- "description": "Octopus input parameter \"PCMSpheresOnH\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 362,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMStaticEpsilon",
- "description": "Octopus input parameter \"PCMStaticEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 363,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMTessSubdivider",
- "description": "Octopus input parameter \"PCMTessSubdivider\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 364,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMUpdateIter",
- "description": "Octopus input parameter \"PCMUpdateIter\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 365,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PCMVdWRadii",
- "description": "Octopus input parameter \"PCMVdWRadii\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 366,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PDBClassical",
- "description": "Octopus input parameter \"PDBClassical\" of type \"string\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 367,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PDBCoordinates",
- "description": "Octopus input parameter \"PDBCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 368,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PDBVelocities",
- "description": "Octopus input parameter \"PDBVelocities\" of type \"string\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 369,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PeriodicDimensions",
- "description": "Octopus input parameter \"PeriodicDimensions\" of type \"integer\" in section \"System\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 370,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_ARPES_grid",
- "description": "Octopus input parameter \"PES_Flux_ARPES_grid\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 371,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_AvoidAB",
- "description": "Octopus input parameter \"PES_Flux_AvoidAB\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 372,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_BZones",
- "description": "Octopus input parameter \"PES_Flux_BZones\" of type \"block\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 373,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_DeltaK",
- "description": "Octopus input parameter \"PES_Flux_DeltaK\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 374,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_EnergyGrid",
- "description": "Octopus input parameter \"PES_Flux_EnergyGrid\" of type \"block\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 375,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Gpoint_Upsample",
- "description": "Octopus input parameter \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 376,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Kmax",
- "description": "Octopus input parameter \"PES_Flux_Kmax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 377,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Lmax",
- "description": "Octopus input parameter \"PES_Flux_Lmax\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 378,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Lsize",
- "description": "Octopus input parameter \"PES_Flux_Lsize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 379,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Offset",
- "description": "Octopus input parameter \"PES_Flux_Offset\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 380,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Radius",
- "description": "Octopus input parameter \"PES_Flux_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 381,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_Shape",
- "description": "Octopus input parameter \"PES_Flux_Shape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 382,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_StepsPhiK",
- "description": "Octopus input parameter \"PES_Flux_StepsPhiK\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 383,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_StepsPhiR",
- "description": "Octopus input parameter \"PES_Flux_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 384,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_StepsThetaK",
- "description": "Octopus input parameter \"PES_Flux_StepsThetaK\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 385,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_StepsThetaR",
- "description": "Octopus input parameter \"PES_Flux_StepsThetaR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 386,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_Flux_UseMemory",
- "description": "Octopus input parameter \"PES_Flux_UseMemory\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 387,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_DeltaOmega",
- "description": "Octopus input parameter \"PES_spm_DeltaOmega\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 388,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_OmegaMax",
- "description": "Octopus input parameter \"PES_spm_OmegaMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 389,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_points",
- "description": "Octopus input parameter \"PES_spm_points\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 390,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_Radius",
- "description": "Octopus input parameter \"PES_spm_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 391,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_recipe",
- "description": "Octopus input parameter \"PES_spm_recipe\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 392,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_StepsPhiR",
- "description": "Octopus input parameter \"PES_spm_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 393,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PES_spm_StepsThetaR",
- "description": "Octopus input parameter \"PES_spm_StepsThetaR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 394,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMask2PEnlargeFactor",
- "description": "Octopus input parameter \"PESMask2PEnlargeFactor\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 395,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskEnlargeFactor",
- "description": "Octopus input parameter \"PESMaskEnlargeFactor\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 396,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskFilterCutOff",
- "description": "Octopus input parameter \"PESMaskFilterCutOff\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 397,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskIncludePsiA",
- "description": "Octopus input parameter \"PESMaskIncludePsiA\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 398,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskMode",
- "description": "Octopus input parameter \"PESMaskMode\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 399,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskPlaneWaveProjection",
- "description": "Octopus input parameter \"PESMaskPlaneWaveProjection\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 400,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskShape",
- "description": "Octopus input parameter \"PESMaskShape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 401,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskSize",
- "description": "Octopus input parameter \"PESMaskSize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 402,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskSpectEnergyMax",
- "description": "Octopus input parameter \"PESMaskSpectEnergyMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 403,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskSpectEnergyStep",
- "description": "Octopus input parameter \"PESMaskSpectEnergyStep\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 404,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PESMaskStartTime",
- "description": "Octopus input parameter \"PESMaskStartTime\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 405,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PhotoelectronSpectrumOutput",
- "description": "Octopus input parameter \"PhotoelectronSpectrumOutput\" of type \"flag\" in section\n\"Utilities::oct-photoelectron_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 406,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PhotoelectronSpectrumResolveStates",
- "description": "Octopus input parameter \"PhotoelectronSpectrumResolveStates\" of type \"block\" in\nsection \"Utilities::oct-photoelectron_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 407,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PhotoElectronSpectrum",
- "description": "Octopus input parameter \"PhotoElectronSpectrum\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 408,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PNFFTCutoff",
- "description": "Octopus input parameter \"PNFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 409,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PNFFTOversampling",
- "description": "Octopus input parameter \"PNFFTOversampling\" of type \"float\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 410,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Poisson1DSoftCoulombParam",
- "description": "Octopus input parameter \"Poisson1DSoftCoulombParam\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 411,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonCutoffRadius",
- "description": "Octopus input parameter \"PoissonCutoffRadius\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 412,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonFFTKernel",
- "description": "Octopus input parameter \"PoissonFFTKernel\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 413,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverBoundaries",
- "description": "Octopus input parameter \"PoissonSolverBoundaries\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 414,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverISFParallelData",
- "description": "Octopus input parameter \"PoissonSolverISFParallelData\" of type \"logical\" in\nsection \"Hamiltonian::Poisson::ISF\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 415,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMaxIter",
- "description": "Octopus input parameter \"PoissonSolverMaxIter\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 416,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMaxMultipole",
- "description": "Octopus input parameter \"PoissonSolverMaxMultipole\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 417,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMGMaxCycles",
- "description": "Octopus input parameter \"PoissonSolverMGMaxCycles\" of type \"integer\" in section\n\"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 418,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMGPostsmoothingSteps",
- "description": "Octopus input parameter \"PoissonSolverMGPostsmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 419,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMGPresmoothingSteps",
- "description": "Octopus input parameter \"PoissonSolverMGPresmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 420,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMGRelaxationFactor",
- "description": "Octopus input parameter \"PoissonSolverMGRelaxationFactor\" of type \"float\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 421,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMGRelaxationMethod",
- "description": "Octopus input parameter \"PoissonSolverMGRelaxationMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 422,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverMGRestrictionMethod",
- "description": "Octopus input parameter \"PoissonSolverMGRestrictionMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 423,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverNodes",
- "description": "Octopus input parameter \"PoissonSolverNodes\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 424,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolverThreshold",
- "description": "Octopus input parameter \"PoissonSolverThreshold\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 425,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PoissonSolver",
- "description": "Octopus input parameter \"PoissonSolver\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 426,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PreconditionerFilterFactor",
- "description": "Octopus input parameter \"PreconditionerFilterFactor\" of type \"float\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 427,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Preconditioner",
- "description": "Octopus input parameter \"Preconditioner\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 428,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Preorthogonalization",
- "description": "Octopus input parameter \"Preorthogonalization\" of type \"logical\" in section\n\"Linear Response::Sternheimer\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 429,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ProfilingAllNodes",
- "description": "Octopus input parameter \"ProfilingAllNodes\" of type \"logical\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 430,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ProfilingMode",
- "description": "Octopus input parameter \"ProfilingMode\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 431,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumDampFactor",
- "description": "Octopus input parameter \"PropagationSpectrumDampFactor\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 432,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumDampMode",
- "description": "Octopus input parameter \"PropagationSpectrumDampMode\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 433,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumEndTime",
- "description": "Octopus input parameter \"PropagationSpectrumEndTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 434,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumEnergyStep",
- "description": "Octopus input parameter \"PropagationSpectrumEnergyStep\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 435,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumMaxEnergy",
- "description": "Octopus input parameter \"PropagationSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 436,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumSigmaDiagonalization",
- "description": "Octopus input parameter \"PropagationSpectrumSigmaDiagonalization\" of type\n\"logical\" in section \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 437,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumStartTime",
- "description": "Octopus input parameter \"PropagationSpectrumStartTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 438,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumTransform",
- "description": "Octopus input parameter \"PropagationSpectrumTransform\" of type \"integer\" in\nsection \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 439,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PropagationSpectrumType",
- "description": "Octopus input parameter \"PropagationSpectrumType\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 440,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_PseudopotentialSet",
- "description": "Octopus input parameter \"PseudopotentialSet\" of type \"integer\" in section\n\"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 441,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Radius",
- "description": "Octopus input parameter \"Radius\" of type \"float\" in section \"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 442,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RandomVelocityTemp",
- "description": "Octopus input parameter \"RandomVelocityTemp\" of type \"float\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 443,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RashbaSpinOrbitCoupling",
- "description": "Octopus input parameter \"RashbaSpinOrbitCoupling\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 444,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RDMConvEner",
- "description": "Octopus input parameter \"RDMConvEner\" of type \"float\" in section \"SCF::RDMFT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 445,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RDMTolerance",
- "description": "Octopus input parameter \"RDMTolerance\" of type \"float\" in section \"SCF::RDMFT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 446,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RecalculateGSDuringEvolution",
- "description": "Octopus input parameter \"RecalculateGSDuringEvolution\" of type \"logical\" in\nsection \"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 447,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ReducedCoordinates",
- "description": "Octopus input parameter \"ReducedCoordinates\" of type \"block\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 448,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RelativisticCorrection",
- "description": "Octopus input parameter \"RelativisticCorrection\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 449,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ReportMemory",
- "description": "Octopus input parameter \"ReportMemory\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 450,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ResponseMethod",
- "description": "Octopus input parameter \"ResponseMethod\" of type \"integer\" in section \"Linear\nResponse\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 451,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RestartFixedOccupations",
- "description": "Octopus input parameter \"RestartFixedOccupations\" of type \"logical\" in section\n\"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 452,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RestartOptions",
- "description": "Octopus input parameter \"RestartOptions\" of type \"block\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 453,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RestartReorderOccs",
- "description": "Octopus input parameter \"RestartReorderOccs\" of type \"logical\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 454,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RestartWriteInterval",
- "description": "Octopus input parameter \"RestartWriteInterval\" of type \"integer\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 455,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RestartWrite",
- "description": "Octopus input parameter \"RestartWrite\" of type \"logical\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 456,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RootSolverAbsTolerance",
- "description": "Octopus input parameter \"RootSolverAbsTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 457,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RootSolverHavePolynomial",
- "description": "Octopus input parameter \"RootSolverHavePolynomial\" of type \"logical\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 458,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RootSolverMaxIter",
- "description": "Octopus input parameter \"RootSolverMaxIter\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 459,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RootSolverRelTolerance",
- "description": "Octopus input parameter \"RootSolverRelTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 460,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RootSolverWSRadius",
- "description": "Octopus input parameter \"RootSolverWSRadius\" of type \"float\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 461,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_RootSolver",
- "description": "Octopus input parameter \"RootSolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 462,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ScaLAPACKCompatible",
- "description": "Octopus input parameter \"ScaLAPACKCompatible\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 463,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCDM_EXX",
- "description": "Octopus input parameter \"SCDM_EXX\" of type \"logical\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 464,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCDM_verbose",
- "description": "Octopus input parameter \"SCDM_verbose\" of type \"logical\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 465,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCDMCutoffRadius",
- "description": "Octopus input parameter \"SCDMCutoffRadius\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 466,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCFCalculateDipole",
- "description": "Octopus input parameter \"SCFCalculateDipole\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 467,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCFCalculateForces",
- "description": "Octopus input parameter \"SCFCalculateForces\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 468,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCFCalculatePartialCharges",
- "description": "Octopus input parameter \"SCFCalculatePartialCharges\" of type \"logical\" in section\n\"SCF\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 469,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SCFinLCAO",
- "description": "Octopus input parameter \"SCFinLCAO\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 470,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SICCorrection",
- "description": "Octopus input parameter \"SICCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 471,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SmearingFunction",
- "description": "Octopus input parameter \"SmearingFunction\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 472,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SmearingMPOrder",
- "description": "Octopus input parameter \"SmearingMPOrder\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 473,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Smearing",
- "description": "Octopus input parameter \"Smearing\" of type \"float\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 474,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SOStrength",
- "description": "Octopus input parameter \"SOStrength\" of type \"float\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 475,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Spacing",
- "description": "Octopus input parameter \"Spacing\" of type \"float\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 476,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITAbsTolerance",
- "description": "Octopus input parameter \"SPARSKITAbsTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 477,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITIterOut",
- "description": "Octopus input parameter \"SPARSKITIterOut\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 478,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITKrylovSubspaceSize",
- "description": "Octopus input parameter \"SPARSKITKrylovSubspaceSize\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 479,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITMaxIter",
- "description": "Octopus input parameter \"SPARSKITMaxIter\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 480,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITRelTolerance",
- "description": "Octopus input parameter \"SPARSKITRelTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 481,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITSolver",
- "description": "Octopus input parameter \"SPARSKITSolver\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 482,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SPARSKITVerboseSolver",
- "description": "Octopus input parameter \"SPARSKITVerboseSolver\" of type \"logical\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 483,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SpeciesProjectorSphereThreshold",
- "description": "Octopus input parameter \"SpeciesProjectorSphereThreshold\" of type \"float\" in\nsection \"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 484,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SpeciesTimeDependent",
- "description": "Octopus input parameter \"SpeciesTimeDependent\" of type \"logical\" in section\n\"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 485,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Species",
- "description": "Octopus input parameter \"Species\" of type \"block\" in section \"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 486,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SpectrumMethod",
- "description": "Octopus input parameter \"SpectrumMethod\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 487,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SpectrumSignalNoise",
- "description": "Octopus input parameter \"SpectrumSignalNoise\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 488,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SpinComponents",
- "description": "Octopus input parameter \"SpinComponents\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 489,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Splines",
- "description": "Octopus input parameter \"Splines\" of type \"integer\" in section \"Execution\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 490,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StatesBlockSize",
- "description": "Octopus input parameter \"StatesBlockSize\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 491,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StatesCLDeviceMemory",
- "description": "Octopus input parameter \"StatesCLDeviceMemory\" of type \"float\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 492,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StatesOrthogonalization",
- "description": "Octopus input parameter \"StatesOrthogonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 493,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StatesPack",
- "description": "Octopus input parameter \"StatesPack\" of type \"logical\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 494,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StaticElectricField",
- "description": "Octopus input parameter \"StaticElectricField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 495,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StaticMagneticField2DGauge",
- "description": "Octopus input parameter \"StaticMagneticField2DGauge\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 496,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_StaticMagneticField",
- "description": "Octopus input parameter \"StaticMagneticField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 497,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_stderr",
- "description": "Octopus input parameter \"stderr\" of type \"string\" in section \"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 498,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_stdout",
- "description": "Octopus input parameter \"stdout\" of type \"string\" in section \"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 499,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SubspaceDiagonalization",
- "description": "Octopus input parameter \"SubspaceDiagonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 500,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SubSystemCoordinates",
- "description": "Octopus input parameter \"SubSystemCoordinates\" of type \"block\" in section\n\"System::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 501,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SubSystems",
- "description": "Octopus input parameter \"SubSystems\" of type \"block\" in section\n\"System::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 502,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SymmetriesCompute",
- "description": "Octopus input parameter \"SymmetriesCompute\" of type \"logical\" in section\n\"Execution::Symmetries\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 503,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SymmetrizeDensity",
- "description": "Octopus input parameter \"SymmetrizeDensity\" of type \"logical\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 504,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SymmetrizeDynamicalMatrix",
- "description": "Octopus input parameter \"SymmetrizeDynamicalMatrix\" of type \"logical\" in section\n\"Linear Response::Vibrational Modes\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 505,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_SymmetryBreakDir",
- "description": "Octopus input parameter \"SymmetryBreakDir\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 506,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDDeltaKickTime",
- "description": "Octopus input parameter \"TDDeltaKickTime\" of type \"float\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 507,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDDeltaStrengthMode",
- "description": "Octopus input parameter \"TDDeltaStrengthMode\" of type \"integer\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 508,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDDeltaStrength",
- "description": "Octopus input parameter \"TDDeltaStrength\" of type \"float\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 509,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDDeltaUserDefined",
- "description": "Octopus input parameter \"TDDeltaUserDefined\" of type \"string\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 510,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDDynamics",
- "description": "Octopus input parameter \"TDDynamics\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 511,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDEnergyUpdateIter",
- "description": "Octopus input parameter \"TDEnergyUpdateIter\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 512,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDExcitedStatesToProject",
- "description": "Octopus input parameter \"TDExcitedStatesToProject\" of type \"block\" in section\n\"Time-Dependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 513,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDExponentialMethod",
- "description": "Octopus input parameter \"TDExponentialMethod\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 514,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDExpOrder",
- "description": "Octopus input parameter \"TDExpOrder\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 515,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDExternalFields",
- "description": "Octopus input parameter \"TDExternalFields\" of type \"block\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 516,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDFloquetDimension",
- "description": "Octopus input parameter \"TDFloquetDimension\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 517,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDFloquetFrequency",
- "description": "Octopus input parameter \"TDFloquetFrequency\" of type \"float\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 518,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDFloquetSample",
- "description": "Octopus input parameter \"TDFloquetSample\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 519,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDFreezeHXC",
- "description": "Octopus input parameter \"TDFreezeHXC\" of type \"logical\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 520,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDFreezeOrbitals",
- "description": "Octopus input parameter \"TDFreezeOrbitals\" of type \"integer\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 521,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDFunctions",
- "description": "Octopus input parameter \"TDFunctions\" of type \"block\" in section \"Time-Dependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 522,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDGlobalForce",
- "description": "Octopus input parameter \"TDGlobalForce\" of type \"string\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 523,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDIonicTimeScale",
- "description": "Octopus input parameter \"TDIonicTimeScale\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 524,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDKickFunction",
- "description": "Octopus input parameter \"TDKickFunction\" of type \"block\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 525,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDLanczosTol",
- "description": "Octopus input parameter \"TDLanczosTol\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 526,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDMaxSteps",
- "description": "Octopus input parameter \"TDMaxSteps\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 527,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDMomentumTransfer",
- "description": "Octopus input parameter \"TDMomentumTransfer\" of type \"block\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 528,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDMultipoleLmax",
- "description": "Octopus input parameter \"TDMultipoleLmax\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 529,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDOutput",
- "description": "Octopus input parameter \"TDOutput\" of type \"flag\" in section \"Time-Dependent::TD\nOutput\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 530,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDPolarizationDirection",
- "description": "Octopus input parameter \"TDPolarizationDirection\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 531,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDPolarizationEquivAxes",
- "description": "Octopus input parameter \"TDPolarizationEquivAxes\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 532,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDPolarizationWprime",
- "description": "Octopus input parameter \"TDPolarizationWprime\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 533,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDPolarization",
- "description": "Octopus input parameter \"TDPolarization\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 534,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDProjStateStart",
- "description": "Octopus input parameter \"TDProjStateStart\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 535,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDPropagationTime",
- "description": "Octopus input parameter \"TDPropagationTime\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 536,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDPropagator",
- "description": "Octopus input parameter \"TDPropagator\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 537,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDSCFThreshold",
- "description": "Octopus input parameter \"TDSCFThreshold\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 538,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDStepsWithSelfConsistency",
- "description": "Octopus input parameter \"TDStepsWithSelfConsistency\" of type \"integer\" in section\n\"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 539,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TDTimeStep",
- "description": "Octopus input parameter \"TDTimeStep\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 540,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TemperatureFunction",
- "description": "Octopus input parameter \"TemperatureFunction\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 541,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TestMaxBlockSize",
- "description": "Octopus input parameter \"TestMaxBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 542,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TestMinBlockSize",
- "description": "Octopus input parameter \"TestMinBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 543,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TestMode",
- "description": "Octopus input parameter \"TestMode\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 544,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TestRepetitions",
- "description": "Octopus input parameter \"TestRepetitions\" of type \"integer\" in section\n\"Utilities::oct-test\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 545,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TestType",
- "description": "Octopus input parameter \"TestType\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 546,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TheoryLevel",
- "description": "Octopus input parameter \"TheoryLevel\" of type \"integer\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 547,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_ThermostatMass",
- "description": "Octopus input parameter \"ThermostatMass\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 548,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Thermostat",
- "description": "Octopus input parameter \"Thermostat\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 549,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TimeZero",
- "description": "Octopus input parameter \"TimeZero\" of type \"logical\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 550,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TnaddFactor",
- "description": "Octopus input parameter \"TnaddFactor\" of type \"float\" in section\n\"Hamiltonian::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 551,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TnaddFunctional",
- "description": "Octopus input parameter \"TnaddFunctional\" of type \"integer\" in section\n\"Hamiltonian::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 552,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TnaddPolarized",
- "description": "Octopus input parameter \"TnaddPolarized\" of type \"logical\" in section\n\"Hamiltonian::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 553,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TotalStates",
- "description": "Octopus input parameter \"TotalStates\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 554,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_TransformStates",
- "description": "Octopus input parameter \"TransformStates\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 555,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_UnitsInput",
- "description": "Octopus input parameter \"UnitsInput\" of type \"integer\" in section\n\"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 556,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_UnitsOutput",
- "description": "Octopus input parameter \"UnitsOutput\" of type \"integer\" in section\n\"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 557,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_UnitsXYZFiles",
- "description": "Octopus input parameter \"UnitsXYZFiles\" of type \"integer\" in section\n\"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 558,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Units",
- "description": "Octopus input parameter \"Units\" of type \"integer\" in section \"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 559,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_UnoccShowOccStates",
- "description": "Octopus input parameter \"UnoccShowOccStates\" of type \"logical\" in section\n\"Calculation Modes::Unoccupied States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 560,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_UseFineMesh",
- "description": "Octopus input parameter \"UseFineMesh\" of type \"logical\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 561,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_UserDefinedStates",
- "description": "Octopus input parameter \"UserDefinedStates\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 562,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_VDWCorrection",
- "description": "Octopus input parameter \"VDWCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 563,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_vdWNPoints",
- "description": "Octopus input parameter \"vdWNPoints\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 564,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_VDWSelfConsistent",
- "description": "Octopus input parameter \"VDWSelfConsistent\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 565,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Velocities",
- "description": "Octopus input parameter \"Velocities\" of type \"block\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 566,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_VibrationalSpectrumTimeStepFactor",
- "description": "Octopus input parameter \"VibrationalSpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-vibrational_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 567,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_VibrationalSpectrumTime",
- "description": "Octopus input parameter \"VibrationalSpectrumTime\" of type \"integer\" in section\n\"Utilities::oct-vibrational_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 568,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_WatterstromODESolverNSteps",
- "description": "Octopus input parameter \"WatterstromODESolverNSteps\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 569,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_WatterstromODESolver",
- "description": "Octopus input parameter \"WatterstromODESolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 570,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_WorkDir",
- "description": "Octopus input parameter \"WorkDir\" of type \"string\" in section \"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 571,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Xalpha",
- "description": "Octopus input parameter \"Xalpha\" of type \"float\" in section \"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 572,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCDensityCorrectionCutoff",
- "description": "Octopus input parameter \"XCDensityCorrectionCutoff\" of type \"float\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 573,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCDensityCorrectionMinimum",
- "description": "Octopus input parameter \"XCDensityCorrectionMinimum\" of type \"logical\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 574,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCDensityCorrectionNormalize",
- "description": "Octopus input parameter \"XCDensityCorrectionNormalize\" of type \"logical\" in\nsection \"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 575,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCDensityCorrectionOptimize",
- "description": "Octopus input parameter \"XCDensityCorrectionOptimize\" of type \"logical\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 576,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCDensityCorrection",
- "description": "Octopus input parameter \"XCDensityCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 577,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCFunctional",
- "description": "Octopus input parameter \"XCFunctional\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 578,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCKernelLRCAlpha",
- "description": "Octopus input parameter \"XCKernelLRCAlpha\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 579,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCKernel",
- "description": "Octopus input parameter \"XCKernel\" of type \"integer\" in section \"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 580,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCParallel",
- "description": "Octopus input parameter \"XCParallel\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 581,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XCUseGaugeIndependentKED",
- "description": "Octopus input parameter \"XCUseGaugeIndependentKED\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 582,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_Xlength",
- "description": "Octopus input parameter \"Xlength\" of type \"float\" in section \"Mesh::Simulation\nBox\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 583,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XSFCoordinatesAnimStep",
- "description": "Octopus input parameter \"XSFCoordinatesAnimStep\" of type \"integer\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 584,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XSFCoordinates",
- "description": "Octopus input parameter \"XSFCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 585,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XSFVelocities",
- "description": "Octopus input parameter \"XSFVelocities\" of type \"string\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 586,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XYZCoordinates",
- "description": "Octopus input parameter \"XYZCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 587,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_input_XYZVelocities",
- "description": "Octopus input parameter \"XYZVelocities\" of type \"string\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/0"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 588,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ABCapHeight",
- "description": "Octopus parser log entry \"ABCapHeight\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 589,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ABShape",
- "description": "Octopus parser log entry \"ABShape\" of type \"block\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 590,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_AbsorbingBoundaries",
- "description": "Octopus parser log entry \"AbsorbingBoundaries\" of type \"flag\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 591,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ABWidth",
- "description": "Octopus parser log entry \"ABWidth\" of type \"float\" in section \"Time-\nDependent::Absorbing Boundaries\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 592,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_AlphaFMM",
- "description": "Octopus parser log entry \"AlphaFMM\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 593,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_AnimationMultiFiles",
- "description": "Octopus parser log entry \"AnimationMultiFiles\" of type \"logical\" in section\n\"Utilities::oct-xyz-anim\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 594,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_AnimationSampling",
- "description": "Octopus parser log entry \"AnimationSampling\" of type \"integer\" in section\n\"Utilities::oct-xyz-anim\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 595,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ArpackInitialTolerance",
- "description": "Octopus parser log entry \"ArpackInitialTolerance\" of type \"float\" in section\n\"SCF::Eigensolver::ARPACK\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 596,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_AtomsMagnetDirection",
- "description": "Octopus parser log entry \"AtomsMagnetDirection\" of type \"block\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 597,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_AxisType",
- "description": "Octopus parser log entry \"AxisType\" of type \"integer\" in section \"Utilities::oct-\ncenter-geom\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 598,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_CalcDipoleMtxels",
- "description": "Octopus parser log entry \"BerkeleyGW_CalcDipoleMtxels\" of type \"logical\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 599,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_CalcExchange",
- "description": "Octopus parser log entry \"BerkeleyGW_CalcExchange\" of type \"logical\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 600,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_NumberBands",
- "description": "Octopus parser log entry \"BerkeleyGW_NumberBands\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 601,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_VmtxelNumCondBands",
- "description": "Octopus parser log entry \"BerkeleyGW_VmtxelNumCondBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 602,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_VmtxelNumValBands",
- "description": "Octopus parser log entry \"BerkeleyGW_VmtxelNumValBands\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 603,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_VmtxelPolarization",
- "description": "Octopus parser log entry \"BerkeleyGW_VmtxelPolarization\" of type \"block\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 604,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmax",
- "description": "Octopus parser log entry \"BerkeleyGW_Vxc_diag_nmax\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 605,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmin",
- "description": "Octopus parser log entry \"BerkeleyGW_Vxc_diag_nmin\" of type \"integer\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 606,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmax",
- "description": "Octopus parser log entry \"BerkeleyGW_Vxc_offdiag_nmax\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 607,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmin",
- "description": "Octopus parser log entry \"BerkeleyGW_Vxc_offdiag_nmin\" of type \"integer\" in\nsection \"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 608,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BerkeleyGW_WFN_filename",
- "description": "Octopus parser log entry \"BerkeleyGW_WFN_filename\" of type \"string\" in section\n\"Output::BerkeleyGW\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 609,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BornChargeSumRuleCorrection",
- "description": "Octopus parser log entry \"BornChargeSumRuleCorrection\" of type \"logical\" in\nsection \"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 610,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BoxShapeImage",
- "description": "Octopus parser log entry \"BoxShapeImage\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 611,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BoxShapeUsDef",
- "description": "Octopus parser log entry \"BoxShapeUsDef\" of type \"string\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 612,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_BoxShape",
- "description": "Octopus parser log entry \"BoxShape\" of type \"integer\" in section \"Mesh::Simulation\nBox\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 613,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CalcEigenvalues",
- "description": "Octopus parser log entry \"CalcEigenvalues\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 614,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CalcInfrared",
- "description": "Octopus parser log entry \"CalcInfrared\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 615,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CalcNormalModeWfs",
- "description": "Octopus parser log entry \"CalcNormalModeWfs\" of type \"logical\" in section \"Linear\nResponse::Vibrational Modes\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 616,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CalculateSelfInducedMagneticField",
- "description": "Octopus parser log entry \"CalculateSelfInducedMagneticField\" of type \"logical\" in\nsection \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 617,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CalculationMode",
- "description": "Octopus parser log entry \"CalculationMode\" of type \"integer\" in section\n\"Calculation Modes\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 618,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaCalcForcesKernel",
- "description": "Octopus parser log entry \"CasidaCalcForcesKernel\" of type \"logical\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 619,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaCalcForcesSCF",
- "description": "Octopus parser log entry \"CasidaCalcForcesSCF\" of type \"logical\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 620,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaCalcForces",
- "description": "Octopus parser log entry \"CasidaCalcForces\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 621,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaCalcTriplet",
- "description": "Octopus parser log entry \"CasidaCalcTriplet\" of type \"logical\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 622,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaHermitianConjugate",
- "description": "Octopus parser log entry \"CasidaHermitianConjugate\" of type \"logical\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 623,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaKohnShamStates",
- "description": "Octopus parser log entry \"CasidaKohnShamStates\" of type \"string\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 624,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaKSEnergyWindow",
- "description": "Octopus parser log entry \"CasidaKSEnergyWindow\" of type \"float\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 625,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaMomentumTransfer",
- "description": "Octopus parser log entry \"CasidaMomentumTransfer\" of type \"block\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 626,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaQuadratureOrder",
- "description": "Octopus parser log entry \"CasidaQuadratureOrder\" of type \"integer\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 627,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaSpectrumBroadening",
- "description": "Octopus parser log entry \"CasidaSpectrumBroadening\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 628,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaSpectrumEnergyStep",
- "description": "Octopus parser log entry \"CasidaSpectrumEnergyStep\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 629,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaSpectrumMaxEnergy",
- "description": "Octopus parser log entry \"CasidaSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 630,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaSpectrumMinEnergy",
- "description": "Octopus parser log entry \"CasidaSpectrumMinEnergy\" of type \"float\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 631,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaSpectrumRotationMatrix",
- "description": "Octopus parser log entry \"CasidaSpectrumRotationMatrix\" of type \"block\" in section\n\"Utilities::oct-casida_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 632,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaTheoryLevel",
- "description": "Octopus parser log entry \"CasidaTheoryLevel\" of type \"flag\" in section \"Linear\nResponse::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 633,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CasidaTransitionDensities",
- "description": "Octopus parser log entry \"CasidaTransitionDensities\" of type \"string\" in section\n\"Linear Response::Casida\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 634,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ClassicalPotential",
- "description": "Octopus parser log entry \"ClassicalPotential\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
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- "m_parent_index": 635,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingAlphaLeft",
- "description": "Octopus parser log entry \"ComplexScalingAlphaLeft\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 636,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingAlpha",
- "description": "Octopus parser log entry \"ComplexScalingAlpha\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 637,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingLocalizationRadius",
- "description": "Octopus parser log entry \"ComplexScalingLocalizationRadius\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 638,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingLocalizationThreshold",
- "description": "Octopus parser log entry \"ComplexScalingLocalizationThreshold\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 639,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingLocalizedStates",
- "description": "Octopus parser log entry \"ComplexScalingLocalizedStates\" of type \"integer\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 640,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingPenalizationFactor",
- "description": "Octopus parser log entry \"ComplexScalingPenalizationFactor\" of type \"float\" in\nsection \"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 641,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingRotateSpectrum",
- "description": "Octopus parser log entry \"ComplexScalingRotateSpectrum\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "m_parent_index": 642,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScalingTheta",
- "description": "Octopus parser log entry \"ComplexScalingTheta\" of type \"float\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 643,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ComplexScaling",
- "description": "Octopus parser log entry \"ComplexScaling\" of type \"flag\" in section\n\"Hamiltonian::ComplexScaling\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
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- "m_parent_index": 644,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConductivityFromForces",
- "description": "Octopus parser log entry \"ConductivityFromForces\" of type \"logical\" in section\n\"Utilities::oct-conductivity_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
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- "m_parent_index": 645,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConductivitySpectrumTimeStepFactor",
- "description": "Octopus parser log entry \"ConductivitySpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-conductivity_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "str"
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- "m_parent_index": 646,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvAbsDens",
- "description": "Octopus parser log entry \"ConvAbsDens\" of type \"float\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "type_data": "float64"
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- "m_parent_index": 647,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvAbsEv",
- "description": "Octopus parser log entry \"ConvAbsEv\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 648,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvEigenError",
- "description": "Octopus parser log entry \"ConvEigenError\" of type \"logical\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 649,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvEnergy",
- "description": "Octopus parser log entry \"ConvEnergy\" of type \"float\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 650,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertEnd",
- "description": "Octopus parser log entry \"ConvertEnd\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 651,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertEnergyMax",
- "description": "Octopus parser log entry \"ConvertEnergyMax\" of type \"float\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 652,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertEnergyMin",
- "description": "Octopus parser log entry \"ConvertEnergyMin\" of type \"float\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "m_parent_index": 653,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertEnergyStep",
- "description": "Octopus parser log entry \"ConvertEnergyStep\" of type \"float\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 654,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertFilename",
- "description": "Octopus parser log entry \"ConvertFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 655,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertFolder",
- "description": "Octopus parser log entry \"ConvertFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 656,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertFTMethod",
- "description": "Octopus parser log entry \"ConvertFTMethod\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 657,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertHow",
- "description": "Octopus parser log entry \"ConvertHow\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 658,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertIterateFolder",
- "description": "Octopus parser log entry \"ConvertIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 659,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertOutputFilename",
- "description": "Octopus parser log entry \"ConvertOutputFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 660,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertOutputFolder",
- "description": "Octopus parser log entry \"ConvertOutputFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 661,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertReadSize",
- "description": "Octopus parser log entry \"ConvertReadSize\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 662,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertScalarOperation",
- "description": "Octopus parser log entry \"ConvertScalarOperation\" of type \"block\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 663,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertStart",
- "description": "Octopus parser log entry \"ConvertStart\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 664,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertStep",
- "description": "Octopus parser log entry \"ConvertStep\" of type \"integer\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 665,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertSubtractFilename",
- "description": "Octopus parser log entry \"ConvertSubtractFilename\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 666,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertSubtractFolder",
- "description": "Octopus parser log entry \"ConvertSubtractFolder\" of type \"string\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 667,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvertSubtract",
- "description": "Octopus parser log entry \"ConvertSubtract\" of type \"logical\" in section\n\"Utilities::oct-convert\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 668,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvForce",
- "description": "Octopus parser log entry \"ConvForce\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 669,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvRelDens",
- "description": "Octopus parser log entry \"ConvRelDens\" of type \"float\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 670,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ConvRelEv",
- "description": "Octopus parser log entry \"ConvRelEv\" of type \"float\" in section \"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 671,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Coordinates",
- "description": "Octopus parser log entry \"Coordinates\" of type \"block\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 672,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_CurrentDensity",
- "description": "Octopus parser log entry \"CurrentDensity\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 673,
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- "name": "x_octopus_parserlog_CurrentThroughPlane",
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- "description": "Octopus parser log entry \"CurvModineJrange\" of type \"float\" in section\n\"Mesh::Curvilinear::Modine\"",
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- "description": "Octopus parser log entry \"DerivativesStencil\" of type \"integer\" in section\n\"Mesh::Derivatives\"",
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- "description": "Octopus parser log entry \"EigensolverArpackSort\" of type \"string\" in section\n\"SCF::Eigensolver::ARPACK\"",
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- "description": "Octopus parser log entry \"ELFWithCurrentTerm\" of type \"logical\" in section\n\"Output\"",
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- "description": "Octopus parser log entry \"EMCalcMagnetooptics\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
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- "description": "Octopus parser log entry \"EMCalcRotatoryResponse\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
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- "description": "Octopus parser log entry \"EMForceNoKdotP\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
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- "description": "Octopus parser log entry \"EMFreqsSort\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
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- "description": "Octopus parser log entry \"EMFreqs\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
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- "m_parent_index": 718,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMHyperpol",
- "description": "Octopus parser log entry \"EMHyperpol\" of type \"block\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 719,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMMagnetoopticsNoHVar",
- "description": "Octopus parser log entry \"EMMagnetoopticsNoHVar\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 720,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMOccupiedResponse",
- "description": "Octopus parser log entry \"EMOccupiedResponse\" of type \"logical\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 721,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMPerturbationType",
- "description": "Octopus parser log entry \"EMPerturbationType\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 722,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMStartDensityIsZeroField",
- "description": "Octopus parser log entry \"EMStartDensityIsZeroField\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 723,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMStaticElectricField",
- "description": "Octopus parser log entry \"EMStaticElectricField\" of type \"float\" in section\n\"Linear Response::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 724,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMVerbose",
- "description": "Octopus parser log entry \"EMVerbose\" of type \"logical\" in section \"Linear\nResponse::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 725,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMWavefunctionsFromScratch",
- "description": "Octopus parser log entry \"EMWavefunctionsFromScratch\" of type \"logical\" in section\n\"Linear Response::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 726,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EMWriteRestartDensities",
- "description": "Octopus parser log entry \"EMWriteRestartDensities\" of type \"logical\" in section\n\"Linear Response::Static Polarization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 727,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_EwaldAlpha",
- "description": "Octopus parser log entry \"EwaldAlpha\" of type \"float\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 728,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ExcessCharge",
- "description": "Octopus parser log entry \"ExcessCharge\" of type \"float\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 729,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ExperimentalFeatures",
- "description": "Octopus parser log entry \"ExperimentalFeatures\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 730,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ExtraStates",
- "description": "Octopus parser log entry \"ExtraStates\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 731,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FeastContour",
- "description": "Octopus parser log entry \"FeastContour\" of type \"block\" in section\n\"SCF::Eigensolver::FEAST\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 732,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FeastMaxIter",
- "description": "Octopus parser log entry \"FeastMaxIter\" of type \"integer\" in section\n\"SCF::Eigensolver::FEAST\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 733,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FFTLibrary",
- "description": "Octopus parser log entry \"FFTLibrary\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 734,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FFTOptimize",
- "description": "Octopus parser log entry \"FFTOptimize\" of type \"logical\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 735,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FFTPreparePlan",
- "description": "Octopus parser log entry \"FFTPreparePlan\" of type \"integer\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 736,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FilterPotentials",
- "description": "Octopus parser log entry \"FilterPotentials\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 737,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FlushMessages",
- "description": "Octopus parser log entry \"FlushMessages\" of type \"logical\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 738,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ForceComplex",
- "description": "Octopus parser log entry \"ForceComplex\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 739,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ForceTotalEnforce",
- "description": "Octopus parser log entry \"ForceTotalEnforce\" of type \"logical\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 740,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FromScratch",
- "description": "Octopus parser log entry \"FromScratch\" of type \"logical\" in section \"Execution\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 741,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FrozenDir",
- "description": "Octopus parser log entry \"FrozenDir\" of type \"string\" in section\n\"Output::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 742,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_FrozenStates",
- "description": "Octopus parser log entry \"FrozenStates\" of type \"integer\" in section\n\"Output::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 743,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GaugeFieldDynamics",
- "description": "Octopus parser log entry \"GaugeFieldDynamics\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 744,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GaugeVectorField",
- "description": "Octopus parser log entry \"GaugeVectorField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 745,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOCenter",
- "description": "Octopus parser log entry \"GOCenter\" of type \"logical\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 746,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOFireMass",
- "description": "Octopus parser log entry \"GOFireMass\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 747,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOLineTol",
- "description": "Octopus parser log entry \"GOLineTol\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 748,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOMaxIter",
- "description": "Octopus parser log entry \"GOMaxIter\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 749,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOMethod",
- "description": "Octopus parser log entry \"GOMethod\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 750,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOMinimumMove",
- "description": "Octopus parser log entry \"GOMinimumMove\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 751,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOObjective",
- "description": "Octopus parser log entry \"GOObjective\" of type \"integer\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 752,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOStep",
- "description": "Octopus parser log entry \"GOStep\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 753,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GOTolerance",
- "description": "Octopus parser log entry \"GOTolerance\" of type \"float\" in section \"Calculation\nModes::Geometry Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 754,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GuessMagnetDensity",
- "description": "Octopus parser log entry \"GuessMagnetDensity\" of type \"integer\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 755,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_GyromagneticRatio",
- "description": "Octopus parser log entry \"GyromagneticRatio\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 756,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_HamiltonianVariation",
- "description": "Octopus parser log entry \"HamiltonianVariation\" of type \"integer\" in section\n\"Linear Response::Sternheimer\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 757,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_IgnoreExternalIons",
- "description": "Octopus parser log entry \"IgnoreExternalIons\" of type \"logical\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 758,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_InitialSpins",
- "description": "Octopus parser log entry \"InitialSpins\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 759,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Interaction1DScreening",
- "description": "Octopus parser log entry \"Interaction1DScreening\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 760,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Interaction1D",
- "description": "Octopus parser log entry \"Interaction1D\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 761,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_InvertKSConvAbsDens",
- "description": "Octopus parser log entry \"InvertKSConvAbsDens\" of type \"float\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 762,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_InvertKSMaxIter",
- "description": "Octopus parser log entry \"InvertKSMaxIter\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 763,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_InvertKSmethod",
- "description": "Octopus parser log entry \"InvertKSmethod\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 764,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_InvertKSTargetDensity",
- "description": "Octopus parser log entry \"InvertKSTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 765,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_InvertKSVerbosity",
- "description": "Octopus parser log entry \"InvertKSVerbosity\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 766,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_IonicInteraction",
- "description": "Octopus parser log entry \"IonicInteraction\" of type \"block\" in section\n\"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 767,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_IonsConstantVelocity",
- "description": "Octopus parser log entry \"IonsConstantVelocity\" of type \"logical\" in section\n\"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 768,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_IonsTimeDependentDisplacements",
- "description": "Octopus parser log entry \"IonsTimeDependentDisplacements\" of type \"block\" in\nsection \"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 769,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KdotPCalcSecondOrder",
- "description": "Octopus parser log entry \"KdotPCalcSecondOrder\" of type \"logical\" in section\n\"Linear Response::KdotP\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 770,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KdotPCalculateEffectiveMasses",
- "description": "Octopus parser log entry \"KdotPCalculateEffectiveMasses\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 771,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KdotPEta",
- "description": "Octopus parser log entry \"KdotPEta\" of type \"float\" in section \"Linear\nResponse::KdotP\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 772,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KdotPOccupiedSolutionMethod",
- "description": "Octopus parser log entry \"KdotPOccupiedSolutionMethod\" of type \"integer\" in\nsection \"Linear Response::KdotP\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 773,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KdotPUseNonLocalPseudopotential",
- "description": "Octopus parser log entry \"KdotPUseNonLocalPseudopotential\" of type \"logical\" in\nsection \"Linear Response::KdotP\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 774,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KdotPVelMethod",
- "description": "Octopus parser log entry \"KdotPVelMethod\" of type \"integer\" in section \"Linear\nResponse::KdotP\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 775,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KPointsGrid",
- "description": "Octopus parser log entry \"KPointsGrid\" of type \"block\" in section \"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 776,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KPointsReduced",
- "description": "Octopus parser log entry \"KPointsReduced\" of type \"block\" in section\n\"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 777,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KPointsUseSymmetries",
- "description": "Octopus parser log entry \"KPointsUseSymmetries\" of type \"logical\" in section\n\"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 778,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KPointsUseTimeReversal",
- "description": "Octopus parser log entry \"KPointsUseTimeReversal\" of type \"logical\" in section\n\"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 779,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KPoints",
- "description": "Octopus parser log entry \"KPoints\" of type \"block\" in section \"Mesh::KPoints\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 780,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KSInversionAsymptotics",
- "description": "Octopus parser log entry \"KSInversionAsymptotics\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 781,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_KSInversionLevel",
- "description": "Octopus parser log entry \"KSInversionLevel\" of type \"integer\" in section\n\"Calculation Modes::Invert KS\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 782,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LatticeParameters",
- "description": "Octopus parser log entry \"LatticeParameters\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- {
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- "m_parent_index": 783,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LatticeVectors",
- "description": "Octopus parser log entry \"LatticeVectors\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 784,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LB94_modified",
- "description": "Octopus parser log entry \"LB94_modified\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
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- "shape": []
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- "m_parent_index": 785,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LB94_threshold",
- "description": "Octopus parser log entry \"LB94_threshold\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 786,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOAlternative",
- "description": "Octopus parser log entry \"LCAOAlternative\" of type \"logical\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_parent_index": 787,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOComplexYlms",
- "description": "Octopus parser log entry \"LCAOComplexYlms\" of type \"logical\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "shape": []
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- "m_parent_index": 788,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAODiagTol",
- "description": "Octopus parser log entry \"LCAODiagTol\" of type \"float\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 789,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAODimension",
- "description": "Octopus parser log entry \"LCAODimension\" of type \"integer\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 790,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOExtraOrbitals",
- "description": "Octopus parser log entry \"LCAOExtraOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "bool"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 791,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOKeepOrbitals",
- "description": "Octopus parser log entry \"LCAOKeepOrbitals\" of type \"logical\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 792,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOMaximumOrbitalRadius",
- "description": "Octopus parser log entry \"LCAOMaximumOrbitalRadius\" of type \"float\" in section\n\"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 793,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOScaleFactor",
- "description": "Octopus parser log entry \"LCAOScaleFactor\" of type \"float\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 794,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LCAOStart",
- "description": "Octopus parser log entry \"LCAOStart\" of type \"integer\" in section \"SCF::LCAO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 795,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDBaderThreshold",
- "description": "Octopus parser log entry \"LDBaderThreshold\" of type \"float\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 796,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDEnd",
- "description": "Octopus parser log entry \"LDEnd\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 797,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDExtraWrite",
- "description": "Octopus parser log entry \"LDExtraWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "bool"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 798,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDFilename",
- "description": "Octopus parser log entry \"LDFilename\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "str"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 799,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDFolder",
- "description": "Octopus parser log entry \"LDFolder\" of type \"string\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 800,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDIonicDipole",
- "description": "Octopus parser log entry \"LDIonicDipole\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "bool"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 801,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDIterateFolder",
- "description": "Octopus parser log entry \"LDIterateFolder\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "type_data": "bool"
- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 802,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDMultipoleLmax",
- "description": "Octopus parser log entry \"LDMultipoleLmax\" of type \"integer\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 803,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDOutputFormat",
- "description": "Octopus parser log entry \"LDOutputFormat\" of type \"flag\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 804,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDOutput",
- "description": "Octopus parser log entry \"LDOutput\" of type \"flag\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- },
- "shape": []
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 805,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDOverWrite",
- "description": "Octopus parser log entry \"LDOverWrite\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 806,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDRadiiFile",
- "description": "Octopus parser log entry \"LDRadiiFile\" of type \"string\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 807,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDRestartFolder",
- "description": "Octopus parser log entry \"LDRestartFolder\" of type \"string\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 808,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDRestart",
- "description": "Octopus parser log entry \"LDRestart\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 809,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDStart",
- "description": "Octopus parser log entry \"LDStart\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 810,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDStep",
- "description": "Octopus parser log entry \"LDStep\" of type \"integer\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 811,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDUpdate",
- "description": "Octopus parser log entry \"LDUpdate\" of type \"logical\" in section \"Utilities::oct-\nlocal_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 812,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LDUseAtomicRadii",
- "description": "Octopus parser log entry \"LDUseAtomicRadii\" of type \"logical\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 813,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_libvdwxcDebug",
- "description": "Octopus parser log entry \"libvdwxcDebug\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 814,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_libvdwxcMode",
- "description": "Octopus parser log entry \"libvdwxcMode\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 815,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_libvdwxcVDWFactor",
- "description": "Octopus parser log entry \"libvdwxcVDWFactor\" of type \"float\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 816,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LinearSolverMaxIter",
- "description": "Octopus parser log entry \"LinearSolverMaxIter\" of type \"integer\" in section\n\"Linear Response::Solver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 817,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LinearSolver",
- "description": "Octopus parser log entry \"LinearSolver\" of type \"integer\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 818,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LocalDomains",
- "description": "Octopus parser log entry \"LocalDomains\" of type \"block\" in section\n\"Utilities::oct-local_multipoles\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 819,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LocalMagneticMomentsSphereRadius",
- "description": "Octopus parser log entry \"LocalMagneticMomentsSphereRadius\" of type \"float\" in\nsection \"Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 820,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRConvAbsDens",
- "description": "Octopus parser log entry \"LRConvAbsDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 821,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRConvRelDens",
- "description": "Octopus parser log entry \"LRConvRelDens\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 822,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRMaximumIter",
- "description": "Octopus parser log entry \"LRMaximumIter\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 823,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRTolAdaptiveFactor",
- "description": "Octopus parser log entry \"LRTolAdaptiveFactor\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 824,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRTolFinalTol",
- "description": "Octopus parser log entry \"LRTolFinalTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 825,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRTolInitTol",
- "description": "Octopus parser log entry \"LRTolInitTol\" of type \"float\" in section \"Linear\nResponse::Solver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 826,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRTolIterWindow",
- "description": "Octopus parser log entry \"LRTolIterWindow\" of type \"float\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 827,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_LRTolScheme",
- "description": "Octopus parser log entry \"LRTolScheme\" of type \"integer\" in section \"Linear\nResponse::SCF in LR calculations\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 828,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Lsize",
- "description": "Octopus parser log entry \"Lsize\" of type \"block\" in section \"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 829,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MagneticGaugeCorrection",
- "description": "Octopus parser log entry \"MagneticGaugeCorrection\" of type \"integer\" in section\n\"Linear Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 830,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MainAxis",
- "description": "Octopus parser log entry \"MainAxis\" of type \"block\" in section \"Utilities::oct-\ncenter-geom\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 831,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MassScaling",
- "description": "Octopus parser log entry \"MassScaling\" of type \"block\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 832,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MaximumIterBerry",
- "description": "Octopus parser log entry \"MaximumIterBerry\" of type \"integer\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 833,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MaximumIter",
- "description": "Octopus parser log entry \"MaximumIter\" of type \"integer\" in section\n\"SCF::Convergence\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 834,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MemoryLimit",
- "description": "Octopus parser log entry \"MemoryLimit\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 835,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshBlockSize",
- "description": "Octopus parser log entry \"MeshBlockSize\" of type \"block\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 836,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshOrder",
- "description": "Octopus parser log entry \"MeshOrder\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 837,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartitionDir",
- "description": "Octopus parser log entry \"MeshPartitionDir\" of type \"string\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 838,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartitionPackage",
- "description": "Octopus parser log entry \"MeshPartitionPackage\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 839,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartitionRead",
- "description": "Octopus parser log entry \"MeshPartitionRead\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 840,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartitionStencil",
- "description": "Octopus parser log entry \"MeshPartitionStencil\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 841,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartitionVirtualSize",
- "description": "Octopus parser log entry \"MeshPartitionVirtualSize\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 842,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartitionWrite",
- "description": "Octopus parser log entry \"MeshPartitionWrite\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 843,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshPartition",
- "description": "Octopus parser log entry \"MeshPartition\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 844,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MeshUseTopology",
- "description": "Octopus parser log entry \"MeshUseTopology\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 845,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MixField",
- "description": "Octopus parser log entry \"MixField\" of type \"integer\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 846,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MixingPreconditioner",
- "description": "Octopus parser log entry \"MixingPreconditioner\" of type \"logical\" in section\n\"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 847,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MixingScheme",
- "description": "Octopus parser log entry \"MixingScheme\" of type \"integer\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 848,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Mixing",
- "description": "Octopus parser log entry \"Mixing\" of type \"float\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 849,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MixInterval",
- "description": "Octopus parser log entry \"MixInterval\" of type \"integer\" in section \"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 850,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MixNumberSteps",
- "description": "Octopus parser log entry \"MixNumberSteps\" of type \"integer\" in section\n\"SCF::Mixing\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 851,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MomentumTransfer",
- "description": "Octopus parser log entry \"MomentumTransfer\" of type \"block\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 852,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MoveIons",
- "description": "Octopus parser log entry \"MoveIons\" of type \"logical\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 853,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MPIDebugHook",
- "description": "Octopus parser log entry \"MPIDebugHook\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 854,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MultigridLevels",
- "description": "Octopus parser log entry \"MultigridLevels\" of type \"integer\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 855,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MultiResolutionArea",
- "description": "Octopus parser log entry \"MultiResolutionArea\" of type \"block\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 856,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_MultiResolutionInterpolationOrder",
- "description": "Octopus parser log entry \"MultiResolutionInterpolationOrder\" of type \"integer\" in\nsection \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 857,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NDimModelmb",
- "description": "Octopus parser log entry \"NDimModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 858,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NFFTCutoff",
- "description": "Octopus parser log entry \"NFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 859,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NFFTGuruInterface",
- "description": "Octopus parser log entry \"NFFTGuruInterface\" of type \"logical\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 860,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NFFTOversampling",
- "description": "Octopus parser log entry \"NFFTOversampling\" of type \"float\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 861,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NFFTPrecompute",
- "description": "Octopus parser log entry \"NFFTPrecompute\" of type \"integer\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 862,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NLOperatorCompactBoundaries",
- "description": "Octopus parser log entry \"NLOperatorCompactBoundaries\" of type \"logical\" in\nsection \"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 863,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NParticleModelmb",
- "description": "Octopus parser log entry \"NParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 864,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_NTypeParticleModelmb",
- "description": "Octopus parser log entry \"NTypeParticleModelmb\" of type \"integer\" in section\n\"States::ModelMB\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 865,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Occupations",
- "description": "Octopus parser log entry \"Occupations\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 866,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTCheckGradient",
- "description": "Octopus parser log entry \"OCTCheckGradient\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 867,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTClassicalTarget",
- "description": "Octopus parser log entry \"OCTClassicalTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 868,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTControlFunctionOmegaMax",
- "description": "Octopus parser log entry \"OCTControlFunctionOmegaMax\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 869,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTControlFunctionRepresentation",
- "description": "Octopus parser log entry \"OCTControlFunctionRepresentation\" of type \"integer\" in\nsection \"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 870,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTControlFunctionType",
- "description": "Octopus parser log entry \"OCTControlFunctionType\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 871,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTCurrentFunctional",
- "description": "Octopus parser log entry \"OCTCurrentFunctional\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 872,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTCurrentWeight",
- "description": "Octopus parser log entry \"OCTCurrentWeight\" of type \"float\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 873,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTDelta",
- "description": "Octopus parser log entry \"OCTDelta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 874,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTDirectStep",
- "description": "Octopus parser log entry \"OCTDirectStep\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 875,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTDoubleCheck",
- "description": "Octopus parser log entry \"OCTDoubleCheck\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 876,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTDumpIntermediate",
- "description": "Octopus parser log entry \"OCTDumpIntermediate\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 877,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTEps",
- "description": "Octopus parser log entry \"OCTEps\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 878,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTEta",
- "description": "Octopus parser log entry \"OCTEta\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 879,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTExcludedStates",
- "description": "Octopus parser log entry \"OCTExcludedStates\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 880,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTFilter",
- "description": "Octopus parser log entry \"OCTFilter\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 881,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTFixFluenceTo",
- "description": "Octopus parser log entry \"OCTFixFluenceTo\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 882,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTFixInitialFluence",
- "description": "Octopus parser log entry \"OCTFixInitialFluence\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 883,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTHarmonicWeight",
- "description": "Octopus parser log entry \"OCTHarmonicWeight\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 884,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTInitialState",
- "description": "Octopus parser log entry \"OCTInitialState\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 885,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTInitialTransformStates",
- "description": "Octopus parser log entry \"OCTInitialTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 886,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTInitialUserdefined",
- "description": "Octopus parser log entry \"OCTInitialUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 887,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTLaserEnvelope",
- "description": "Octopus parser log entry \"OCTLaserEnvelope\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 888,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTLocalTarget",
- "description": "Octopus parser log entry \"OCTLocalTarget\" of type \"string\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 889,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTMaxIter",
- "description": "Octopus parser log entry \"OCTMaxIter\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 890,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTMomentumDerivatives",
- "description": "Octopus parser log entry \"OCTMomentumDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 891,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTNumberCheckPoints",
- "description": "Octopus parser log entry \"OCTNumberCheckPoints\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 892,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTOptimizeHarmonicSpectrum",
- "description": "Octopus parser log entry \"OCTOptimizeHarmonicSpectrum\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 893,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTPenalty",
- "description": "Octopus parser log entry \"OCTPenalty\" of type \"float\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 894,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTPositionDerivatives",
- "description": "Octopus parser log entry \"OCTPositionDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 895,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTRandomInitialGuess",
- "description": "Octopus parser log entry \"OCTRandomInitialGuess\" of type \"logical\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 896,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OCTScheme",
- "description": "Octopus parser log entry \"OCTScheme\" of type \"integer\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
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- "name": "x_octopus_parserlog_OCTSpatialCurrWeight",
- "description": "Octopus parser log entry \"OCTSpatialCurrWeight\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
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- "name": "x_octopus_parserlog_OCTStartIterCurrTg",
- "description": "Octopus parser log entry \"OCTStartIterCurrTg\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
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- "name": "x_octopus_parserlog_OCTTargetDensityFromState",
- "description": "Octopus parser log entry \"OCTTargetDensityFromState\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
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- "name": "x_octopus_parserlog_OCTTargetDensity",
- "description": "Octopus parser log entry \"OCTTargetDensity\" of type \"string\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
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- "name": "x_octopus_parserlog_OCTTargetOperator",
- "description": "Octopus parser log entry \"OCTTargetOperator\" of type \"integer\" in section\n\"Calculation Modes::Optimal Control\"",
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- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OCTTargetSpin",
- "description": "Octopus parser log entry \"OCTTargetSpin\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
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- "name": "x_octopus_parserlog_OCTTargetTransformStates",
- "description": "Octopus parser log entry \"OCTTargetTransformStates\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
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- "name": "x_octopus_parserlog_OCTTargetUserdefined",
- "description": "Octopus parser log entry \"OCTTargetUserdefined\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_OCTTdTarget",
- "description": "Octopus parser log entry \"OCTTdTarget\" of type \"block\" in section \"Calculation\nModes::Optimal Control\"",
- "categories": [
- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_OCTVelocityDerivatives",
- "description": "Octopus parser log entry \"OCTVelocityDerivatives\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
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- "name": "x_octopus_parserlog_OCTVelocityTarget",
- "description": "Octopus parser log entry \"OCTVelocityTarget\" of type \"block\" in section\n\"Calculation Modes::Optimal Control\"",
- "categories": [
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- "name": "x_octopus_parserlog_OEPLevel",
- "description": "Octopus parser log entry \"OEPLevel\" of type \"integer\" in section \"Hamiltonian::XC\"",
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- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_OEPMixing",
- "description": "Octopus parser log entry \"OEPMixing\" of type \"float\" in section \"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OnlyUserDefinedInitialStates",
- "description": "Octopus parser log entry \"OnlyUserDefinedInitialStates\" of type \"logical\" in\nsection \"States\"",
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- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_OpenCLBenchmark",
- "description": "Octopus parser log entry \"OpenCLBenchmark\" of type \"logical\" in section\n\"Execution::OpenCL\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OpenCLDevice",
- "description": "Octopus parser log entry \"OpenCLDevice\" of type \"integer\" in section\n\"Execution::OpenCL\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OpenCLPlatform",
- "description": "Octopus parser log entry \"OpenCLPlatform\" of type \"integer\" in section\n\"Execution::OpenCL\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "name": "x_octopus_parserlog_OpenSCADIsovalue",
- "description": "Octopus parser log entry \"OpenSCADIsovalue\" of type \"float\" in section \"Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OperateComplexSingle",
- "description": "Octopus parser log entry \"OperateComplexSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OperateComplex",
- "description": "Octopus parser log entry \"OperateComplex\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OperateDouble",
- "description": "Octopus parser log entry \"OperateDouble\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
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- ],
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- "name": "x_octopus_parserlog_OperateOpenCL",
- "description": "Octopus parser log entry \"OperateOpenCL\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OperateSingle",
- "description": "Octopus parser log entry \"OperateSingle\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
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- "name": "x_octopus_parserlog_OutputBandsGnuplotMode",
- "description": "Octopus parser log entry \"OutputBandsGnuplotMode\" of type \"logical\" in section\n\"Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_OutputBandsGraceMode",
- "description": "Octopus parser log entry \"OutputBandsGraceMode\" of type \"logical\" in section\n\"Output\"",
- "categories": [
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- "description": "Octopus parser log entry \"OutputDuringSCF\" of type \"logical\" in section \"Output\"",
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- "name": "x_octopus_parserlog_OutputFormat",
- "description": "Octopus parser log entry \"OutputFormat\" of type \"flag\" in section \"Output\"",
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- "name": "x_octopus_parserlog_OutputInterval",
- "description": "Octopus parser log entry \"OutputInterval\" of type \"integer\" in section \"Output\"",
- "categories": [
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- "name": "x_octopus_parserlog_OutputIterDir",
- "description": "Octopus parser log entry \"OutputIterDir\" of type \"string\" in section \"Output\"",
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- "name": "x_octopus_parserlog_OutputMatrixElements",
- "description": "Octopus parser log entry \"OutputMatrixElements\" of type \"flag\" in section \"Output\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_OutputMEMultipoles",
- "description": "Octopus parser log entry \"OutputMEMultipoles\" of type \"integer\" in section\n\"Output\"",
- "categories": [
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- "name": "x_octopus_parserlog_OutputWfsNumber",
- "description": "Octopus parser log entry \"OutputWfsNumber\" of type \"string\" in section \"Output\"",
- "categories": [
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- "name": "x_octopus_parserlog_Output",
- "description": "Octopus parser log entry \"Output\" of type \"flag\" in section \"Output\"",
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- "name": "x_octopus_parserlog_ParallelizationNumberSlaves",
- "description": "Octopus parser log entry \"ParallelizationNumberSlaves\" of type \"integer\" in\nsection \"Execution::Parallelization\"",
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- "description": "Octopus parser log entry \"ParallelizationOfDerivatives\" of type \"integer\" in\nsection \"Execution::Parallelization\"",
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ParallelizationPoissonAllNodes",
- "description": "Octopus parser log entry \"ParallelizationPoissonAllNodes\" of type \"logical\" in\nsection \"Execution::Parallelization\"",
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- "name": "x_octopus_parserlog_ParDomains",
- "description": "Octopus parser log entry \"ParDomains\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
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- "name": "x_octopus_parserlog_ParKPoints",
- "description": "Octopus parser log entry \"ParKPoints\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_ParOther",
- "description": "Octopus parser log entry \"ParOther\" of type \"integer\" in section\n\"Execution::Parallelization\"",
- "categories": [
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ParStates",
- "description": "Octopus parser log entry \"ParStates\" of type \"integer\" in section\n\"Execution::Parallelization\"",
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- "m_parent_index": 937,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ParticleMass",
- "description": "Octopus parser log entry \"ParticleMass\" of type \"float\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
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- "type": {
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- "name": "x_octopus_parserlog_PartitionPrint",
- "description": "Octopus parser log entry \"PartitionPrint\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
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- "type": {
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMCalcMethod",
- "description": "Octopus parser log entry \"PCMCalcMethod\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
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- "name": "x_octopus_parserlog_PCMCalculation",
- "description": "Octopus parser log entry \"PCMCalculation\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
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- ],
- "type": {
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- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMCavity",
- "description": "Octopus parser log entry \"PCMCavity\" of type \"string\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
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- "name": "x_octopus_parserlog_PCMChargeSmearNN",
- "description": "Octopus parser log entry \"PCMChargeSmearNN\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 943,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMDynamicEpsilon",
- "description": "Octopus parser log entry \"PCMDynamicEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 944,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMGamessBenchmark",
- "description": "Octopus parser log entry \"PCMGamessBenchmark\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 945,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMQtotTol",
- "description": "Octopus parser log entry \"PCMQtotTol\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 946,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMRadiusScaling",
- "description": "Octopus parser log entry \"PCMRadiusScaling\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 947,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMRenormCharges",
- "description": "Octopus parser log entry \"PCMRenormCharges\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 948,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMSmearingFactor",
- "description": "Octopus parser log entry \"PCMSmearingFactor\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 949,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMSpheresOnH",
- "description": "Octopus parser log entry \"PCMSpheresOnH\" of type \"logical\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 950,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMStaticEpsilon",
- "description": "Octopus parser log entry \"PCMStaticEpsilon\" of type \"float\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 951,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMTessSubdivider",
- "description": "Octopus parser log entry \"PCMTessSubdivider\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 952,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMUpdateIter",
- "description": "Octopus parser log entry \"PCMUpdateIter\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 953,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PCMVdWRadii",
- "description": "Octopus parser log entry \"PCMVdWRadii\" of type \"integer\" in section\n\"Hamiltonian::PCM\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 954,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PDBClassical",
- "description": "Octopus parser log entry \"PDBClassical\" of type \"string\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 955,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PDBCoordinates",
- "description": "Octopus parser log entry \"PDBCoordinates\" of type \"string\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 956,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PDBVelocities",
- "description": "Octopus parser log entry \"PDBVelocities\" of type \"string\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 957,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PeriodicDimensions",
- "description": "Octopus parser log entry \"PeriodicDimensions\" of type \"integer\" in section\n\"System\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 958,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_ARPES_grid",
- "description": "Octopus parser log entry \"PES_Flux_ARPES_grid\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 959,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_AvoidAB",
- "description": "Octopus parser log entry \"PES_Flux_AvoidAB\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 960,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_BZones",
- "description": "Octopus parser log entry \"PES_Flux_BZones\" of type \"block\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 961,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_DeltaK",
- "description": "Octopus parser log entry \"PES_Flux_DeltaK\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 962,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_EnergyGrid",
- "description": "Octopus parser log entry \"PES_Flux_EnergyGrid\" of type \"block\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 963,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Gpoint_Upsample",
- "description": "Octopus parser log entry \"PES_Flux_Gpoint_Upsample\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 964,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Kmax",
- "description": "Octopus parser log entry \"PES_Flux_Kmax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 965,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Lmax",
- "description": "Octopus parser log entry \"PES_Flux_Lmax\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 966,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Lsize",
- "description": "Octopus parser log entry \"PES_Flux_Lsize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 967,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Offset",
- "description": "Octopus parser log entry \"PES_Flux_Offset\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 968,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Radius",
- "description": "Octopus parser log entry \"PES_Flux_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 969,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_Shape",
- "description": "Octopus parser log entry \"PES_Flux_Shape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 970,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_StepsPhiK",
- "description": "Octopus parser log entry \"PES_Flux_StepsPhiK\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 971,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_StepsPhiR",
- "description": "Octopus parser log entry \"PES_Flux_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 972,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_StepsThetaK",
- "description": "Octopus parser log entry \"PES_Flux_StepsThetaK\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 973,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_StepsThetaR",
- "description": "Octopus parser log entry \"PES_Flux_StepsThetaR\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 974,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_Flux_UseMemory",
- "description": "Octopus parser log entry \"PES_Flux_UseMemory\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 975,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_DeltaOmega",
- "description": "Octopus parser log entry \"PES_spm_DeltaOmega\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 976,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_OmegaMax",
- "description": "Octopus parser log entry \"PES_spm_OmegaMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 977,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_points",
- "description": "Octopus parser log entry \"PES_spm_points\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 978,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_Radius",
- "description": "Octopus parser log entry \"PES_spm_Radius\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 979,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_recipe",
- "description": "Octopus parser log entry \"PES_spm_recipe\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 980,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_StepsPhiR",
- "description": "Octopus parser log entry \"PES_spm_StepsPhiR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 981,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PES_spm_StepsThetaR",
- "description": "Octopus parser log entry \"PES_spm_StepsThetaR\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 982,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMask2PEnlargeFactor",
- "description": "Octopus parser log entry \"PESMask2PEnlargeFactor\" of type \"float\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 983,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskEnlargeFactor",
- "description": "Octopus parser log entry \"PESMaskEnlargeFactor\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 984,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskFilterCutOff",
- "description": "Octopus parser log entry \"PESMaskFilterCutOff\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 985,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskIncludePsiA",
- "description": "Octopus parser log entry \"PESMaskIncludePsiA\" of type \"logical\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 986,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskMode",
- "description": "Octopus parser log entry \"PESMaskMode\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 987,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskPlaneWaveProjection",
- "description": "Octopus parser log entry \"PESMaskPlaneWaveProjection\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 988,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskShape",
- "description": "Octopus parser log entry \"PESMaskShape\" of type \"integer\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 989,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskSize",
- "description": "Octopus parser log entry \"PESMaskSize\" of type \"block\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 990,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskSpectEnergyMax",
- "description": "Octopus parser log entry \"PESMaskSpectEnergyMax\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 991,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskSpectEnergyStep",
- "description": "Octopus parser log entry \"PESMaskSpectEnergyStep\" of type \"float\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 992,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PESMaskStartTime",
- "description": "Octopus parser log entry \"PESMaskStartTime\" of type \"float\" in section \"Time-\nDependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 993,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PhotoelectronSpectrumOutput",
- "description": "Octopus parser log entry \"PhotoelectronSpectrumOutput\" of type \"flag\" in section\n\"Utilities::oct-photoelectron_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 994,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PhotoelectronSpectrumResolveStates",
- "description": "Octopus parser log entry \"PhotoelectronSpectrumResolveStates\" of type \"block\" in\nsection \"Utilities::oct-photoelectron_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 995,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PhotoElectronSpectrum",
- "description": "Octopus parser log entry \"PhotoElectronSpectrum\" of type \"integer\" in section\n\"Time-Dependent::PhotoElectronSpectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 996,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PNFFTCutoff",
- "description": "Octopus parser log entry \"PNFFTCutoff\" of type \"integer\" in section \"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 997,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PNFFTOversampling",
- "description": "Octopus parser log entry \"PNFFTOversampling\" of type \"float\" in section\n\"Mesh::FFTs\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 998,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Poisson1DSoftCoulombParam",
- "description": "Octopus parser log entry \"Poisson1DSoftCoulombParam\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 999,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonCutoffRadius",
- "description": "Octopus parser log entry \"PoissonCutoffRadius\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1000,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonFFTKernel",
- "description": "Octopus parser log entry \"PoissonFFTKernel\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1001,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverBoundaries",
- "description": "Octopus parser log entry \"PoissonSolverBoundaries\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1002,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverISFParallelData",
- "description": "Octopus parser log entry \"PoissonSolverISFParallelData\" of type \"logical\" in\nsection \"Hamiltonian::Poisson::ISF\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1003,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMaxIter",
- "description": "Octopus parser log entry \"PoissonSolverMaxIter\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1004,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMaxMultipole",
- "description": "Octopus parser log entry \"PoissonSolverMaxMultipole\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1005,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMGMaxCycles",
- "description": "Octopus parser log entry \"PoissonSolverMGMaxCycles\" of type \"integer\" in section\n\"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1006,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMGPostsmoothingSteps",
- "description": "Octopus parser log entry \"PoissonSolverMGPostsmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1007,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMGPresmoothingSteps",
- "description": "Octopus parser log entry \"PoissonSolverMGPresmoothingSteps\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1008,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMGRelaxationFactor",
- "description": "Octopus parser log entry \"PoissonSolverMGRelaxationFactor\" of type \"float\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1009,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMGRelaxationMethod",
- "description": "Octopus parser log entry \"PoissonSolverMGRelaxationMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1010,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverMGRestrictionMethod",
- "description": "Octopus parser log entry \"PoissonSolverMGRestrictionMethod\" of type \"integer\" in\nsection \"Hamiltonian::Poisson::Multigrid\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
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- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1011,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverNodes",
- "description": "Octopus parser log entry \"PoissonSolverNodes\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1012,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolverThreshold",
- "description": "Octopus parser log entry \"PoissonSolverThreshold\" of type \"float\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1013,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PoissonSolver",
- "description": "Octopus parser log entry \"PoissonSolver\" of type \"integer\" in section\n\"Hamiltonian::Poisson\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1014,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PreconditionerFilterFactor",
- "description": "Octopus parser log entry \"PreconditionerFilterFactor\" of type \"float\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1015,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Preconditioner",
- "description": "Octopus parser log entry \"Preconditioner\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1016,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Preorthogonalization",
- "description": "Octopus parser log entry \"Preorthogonalization\" of type \"logical\" in section\n\"Linear Response::Sternheimer\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1017,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ProfilingAllNodes",
- "description": "Octopus parser log entry \"ProfilingAllNodes\" of type \"logical\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1018,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ProfilingMode",
- "description": "Octopus parser log entry \"ProfilingMode\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1019,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumDampFactor",
- "description": "Octopus parser log entry \"PropagationSpectrumDampFactor\" of type \"float\" in\nsection \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1020,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumDampMode",
- "description": "Octopus parser log entry \"PropagationSpectrumDampMode\" of type \"integer\" in\nsection \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1021,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumEndTime",
- "description": "Octopus parser log entry \"PropagationSpectrumEndTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1022,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumEnergyStep",
- "description": "Octopus parser log entry \"PropagationSpectrumEnergyStep\" of type \"float\" in\nsection \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1023,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumMaxEnergy",
- "description": "Octopus parser log entry \"PropagationSpectrumMaxEnergy\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1024,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumSigmaDiagonalization",
- "description": "Octopus parser log entry \"PropagationSpectrumSigmaDiagonalization\" of type\n\"logical\" in section \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1025,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumStartTime",
- "description": "Octopus parser log entry \"PropagationSpectrumStartTime\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1026,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumTransform",
- "description": "Octopus parser log entry \"PropagationSpectrumTransform\" of type \"integer\" in\nsection \"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1027,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PropagationSpectrumType",
- "description": "Octopus parser log entry \"PropagationSpectrumType\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1028,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_PseudopotentialSet",
- "description": "Octopus parser log entry \"PseudopotentialSet\" of type \"integer\" in section\n\"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1029,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Radius",
- "description": "Octopus parser log entry \"Radius\" of type \"float\" in section \"Mesh::Simulation\nBox\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1030,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RandomVelocityTemp",
- "description": "Octopus parser log entry \"RandomVelocityTemp\" of type \"float\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1031,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RashbaSpinOrbitCoupling",
- "description": "Octopus parser log entry \"RashbaSpinOrbitCoupling\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1032,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RDMConvEner",
- "description": "Octopus parser log entry \"RDMConvEner\" of type \"float\" in section \"SCF::RDMFT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1033,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RDMTolerance",
- "description": "Octopus parser log entry \"RDMTolerance\" of type \"float\" in section \"SCF::RDMFT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1034,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RecalculateGSDuringEvolution",
- "description": "Octopus parser log entry \"RecalculateGSDuringEvolution\" of type \"logical\" in\nsection \"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1035,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ReducedCoordinates",
- "description": "Octopus parser log entry \"ReducedCoordinates\" of type \"block\" in section\n\"System::Coordinates\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1036,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RelativisticCorrection",
- "description": "Octopus parser log entry \"RelativisticCorrection\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1037,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ReportMemory",
- "description": "Octopus parser log entry \"ReportMemory\" of type \"logical\" in section\n\"Execution::Debug\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1038,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ResponseMethod",
- "description": "Octopus parser log entry \"ResponseMethod\" of type \"integer\" in section \"Linear\nResponse\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1039,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RestartFixedOccupations",
- "description": "Octopus parser log entry \"RestartFixedOccupations\" of type \"logical\" in section\n\"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1040,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RestartOptions",
- "description": "Octopus parser log entry \"RestartOptions\" of type \"block\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1041,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RestartReorderOccs",
- "description": "Octopus parser log entry \"RestartReorderOccs\" of type \"logical\" in section\n\"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1042,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RestartWriteInterval",
- "description": "Octopus parser log entry \"RestartWriteInterval\" of type \"integer\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1043,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RestartWrite",
- "description": "Octopus parser log entry \"RestartWrite\" of type \"logical\" in section\n\"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1044,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RootSolverAbsTolerance",
- "description": "Octopus parser log entry \"RootSolverAbsTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1045,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RootSolverHavePolynomial",
- "description": "Octopus parser log entry \"RootSolverHavePolynomial\" of type \"logical\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1046,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RootSolverMaxIter",
- "description": "Octopus parser log entry \"RootSolverMaxIter\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1047,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RootSolverRelTolerance",
- "description": "Octopus parser log entry \"RootSolverRelTolerance\" of type \"float\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1048,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RootSolverWSRadius",
- "description": "Octopus parser log entry \"RootSolverWSRadius\" of type \"float\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1049,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_RootSolver",
- "description": "Octopus parser log entry \"RootSolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1050,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ScaLAPACKCompatible",
- "description": "Octopus parser log entry \"ScaLAPACKCompatible\" of type \"logical\" in section\n\"Execution::Parallelization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1051,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCDM_EXX",
- "description": "Octopus parser log entry \"SCDM_EXX\" of type \"logical\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1052,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCDM_verbose",
- "description": "Octopus parser log entry \"SCDM_verbose\" of type \"logical\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1053,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCDMCutoffRadius",
- "description": "Octopus parser log entry \"SCDMCutoffRadius\" of type \"float\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1054,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCFCalculateDipole",
- "description": "Octopus parser log entry \"SCFCalculateDipole\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1055,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCFCalculateForces",
- "description": "Octopus parser log entry \"SCFCalculateForces\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1056,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCFCalculatePartialCharges",
- "description": "Octopus parser log entry \"SCFCalculatePartialCharges\" of type \"logical\" in section\n\"SCF\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1057,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SCFinLCAO",
- "description": "Octopus parser log entry \"SCFinLCAO\" of type \"logical\" in section \"SCF\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1058,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SICCorrection",
- "description": "Octopus parser log entry \"SICCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1059,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SmearingFunction",
- "description": "Octopus parser log entry \"SmearingFunction\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1060,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SmearingMPOrder",
- "description": "Octopus parser log entry \"SmearingMPOrder\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1061,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Smearing",
- "description": "Octopus parser log entry \"Smearing\" of type \"float\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1062,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SOStrength",
- "description": "Octopus parser log entry \"SOStrength\" of type \"float\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1063,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Spacing",
- "description": "Octopus parser log entry \"Spacing\" of type \"float\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1064,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITAbsTolerance",
- "description": "Octopus parser log entry \"SPARSKITAbsTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1065,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITIterOut",
- "description": "Octopus parser log entry \"SPARSKITIterOut\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1066,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITKrylovSubspaceSize",
- "description": "Octopus parser log entry \"SPARSKITKrylovSubspaceSize\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1067,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITMaxIter",
- "description": "Octopus parser log entry \"SPARSKITMaxIter\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1068,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITRelTolerance",
- "description": "Octopus parser log entry \"SPARSKITRelTolerance\" of type \"float\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1069,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITSolver",
- "description": "Octopus parser log entry \"SPARSKITSolver\" of type \"integer\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1070,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SPARSKITVerboseSolver",
- "description": "Octopus parser log entry \"SPARSKITVerboseSolver\" of type \"logical\" in section\n\"Math::SPARSKIT\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1071,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SpeciesProjectorSphereThreshold",
- "description": "Octopus parser log entry \"SpeciesProjectorSphereThreshold\" of type \"float\" in\nsection \"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1072,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SpeciesTimeDependent",
- "description": "Octopus parser log entry \"SpeciesTimeDependent\" of type \"logical\" in section\n\"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1073,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Species",
- "description": "Octopus parser log entry \"Species\" of type \"block\" in section \"System::Species\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1074,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SpectrumMethod",
- "description": "Octopus parser log entry \"SpectrumMethod\" of type \"integer\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1075,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SpectrumSignalNoise",
- "description": "Octopus parser log entry \"SpectrumSignalNoise\" of type \"float\" in section\n\"Utilities::oct-propagation_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1076,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SpinComponents",
- "description": "Octopus parser log entry \"SpinComponents\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1077,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Splines",
- "description": "Octopus parser log entry \"Splines\" of type \"integer\" in section \"Execution\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1078,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StatesBlockSize",
- "description": "Octopus parser log entry \"StatesBlockSize\" of type \"integer\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1079,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StatesCLDeviceMemory",
- "description": "Octopus parser log entry \"StatesCLDeviceMemory\" of type \"float\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1080,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StatesOrthogonalization",
- "description": "Octopus parser log entry \"StatesOrthogonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1081,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StatesPack",
- "description": "Octopus parser log entry \"StatesPack\" of type \"logical\" in section\n\"Execution::Optimization\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1082,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StaticElectricField",
- "description": "Octopus parser log entry \"StaticElectricField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1083,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StaticMagneticField2DGauge",
- "description": "Octopus parser log entry \"StaticMagneticField2DGauge\" of type \"integer\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1084,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_StaticMagneticField",
- "description": "Octopus parser log entry \"StaticMagneticField\" of type \"block\" in section\n\"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1085,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_stderr",
- "description": "Octopus parser log entry \"stderr\" of type \"string\" in section \"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1086,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_stdout",
- "description": "Octopus parser log entry \"stdout\" of type \"string\" in section \"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1087,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SubspaceDiagonalization",
- "description": "Octopus parser log entry \"SubspaceDiagonalization\" of type \"integer\" in section\n\"SCF::Eigensolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1088,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SubSystemCoordinates",
- "description": "Octopus parser log entry \"SubSystemCoordinates\" of type \"block\" in section\n\"System::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1089,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SubSystems",
- "description": "Octopus parser log entry \"SubSystems\" of type \"block\" in section\n\"System::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1090,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SymmetriesCompute",
- "description": "Octopus parser log entry \"SymmetriesCompute\" of type \"logical\" in section\n\"Execution::Symmetries\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1091,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SymmetrizeDensity",
- "description": "Octopus parser log entry \"SymmetrizeDensity\" of type \"logical\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1092,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SymmetrizeDynamicalMatrix",
- "description": "Octopus parser log entry \"SymmetrizeDynamicalMatrix\" of type \"logical\" in section\n\"Linear Response::Vibrational Modes\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1093,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_SymmetryBreakDir",
- "description": "Octopus parser log entry \"SymmetryBreakDir\" of type \"block\" in section\n\"Mesh::Simulation Box\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1094,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDDeltaKickTime",
- "description": "Octopus parser log entry \"TDDeltaKickTime\" of type \"float\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1095,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDDeltaStrengthMode",
- "description": "Octopus parser log entry \"TDDeltaStrengthMode\" of type \"integer\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1096,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDDeltaStrength",
- "description": "Octopus parser log entry \"TDDeltaStrength\" of type \"float\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1097,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDDeltaUserDefined",
- "description": "Octopus parser log entry \"TDDeltaUserDefined\" of type \"string\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1098,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDDynamics",
- "description": "Octopus parser log entry \"TDDynamics\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1099,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDEnergyUpdateIter",
- "description": "Octopus parser log entry \"TDEnergyUpdateIter\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1100,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDExcitedStatesToProject",
- "description": "Octopus parser log entry \"TDExcitedStatesToProject\" of type \"block\" in section\n\"Time-Dependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1101,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDExponentialMethod",
- "description": "Octopus parser log entry \"TDExponentialMethod\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1102,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDExpOrder",
- "description": "Octopus parser log entry \"TDExpOrder\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1103,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDExternalFields",
- "description": "Octopus parser log entry \"TDExternalFields\" of type \"block\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1104,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDFloquetDimension",
- "description": "Octopus parser log entry \"TDFloquetDimension\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1105,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDFloquetFrequency",
- "description": "Octopus parser log entry \"TDFloquetFrequency\" of type \"float\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1106,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDFloquetSample",
- "description": "Octopus parser log entry \"TDFloquetSample\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1107,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDFreezeHXC",
- "description": "Octopus parser log entry \"TDFreezeHXC\" of type \"logical\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1108,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDFreezeOrbitals",
- "description": "Octopus parser log entry \"TDFreezeOrbitals\" of type \"integer\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1109,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDFunctions",
- "description": "Octopus parser log entry \"TDFunctions\" of type \"block\" in section \"Time-Dependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1110,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDGlobalForce",
- "description": "Octopus parser log entry \"TDGlobalForce\" of type \"string\" in section \"Time-\nDependent\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1111,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDIonicTimeScale",
- "description": "Octopus parser log entry \"TDIonicTimeScale\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1112,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDKickFunction",
- "description": "Octopus parser log entry \"TDKickFunction\" of type \"block\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1113,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDLanczosTol",
- "description": "Octopus parser log entry \"TDLanczosTol\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1114,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDMaxSteps",
- "description": "Octopus parser log entry \"TDMaxSteps\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1115,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDMomentumTransfer",
- "description": "Octopus parser log entry \"TDMomentumTransfer\" of type \"block\" in section \"Time-\nDependent::Response\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1116,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDMultipoleLmax",
- "description": "Octopus parser log entry \"TDMultipoleLmax\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1117,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDOutput",
- "description": "Octopus parser log entry \"TDOutput\" of type \"flag\" in section \"Time-Dependent::TD\nOutput\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1118,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDPolarizationDirection",
- "description": "Octopus parser log entry \"TDPolarizationDirection\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1119,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDPolarizationEquivAxes",
- "description": "Octopus parser log entry \"TDPolarizationEquivAxes\" of type \"integer\" in section\n\"Time-Dependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1120,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDPolarizationWprime",
- "description": "Octopus parser log entry \"TDPolarizationWprime\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1121,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDPolarization",
- "description": "Octopus parser log entry \"TDPolarization\" of type \"block\" in section \"Time-\nDependent::Response::Dipole\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1122,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDProjStateStart",
- "description": "Octopus parser log entry \"TDProjStateStart\" of type \"integer\" in section \"Time-\nDependent::TD Output\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1123,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDPropagationTime",
- "description": "Octopus parser log entry \"TDPropagationTime\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1124,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDPropagator",
- "description": "Octopus parser log entry \"TDPropagator\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1125,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDSCFThreshold",
- "description": "Octopus parser log entry \"TDSCFThreshold\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1126,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDStepsWithSelfConsistency",
- "description": "Octopus parser log entry \"TDStepsWithSelfConsistency\" of type \"integer\" in section\n\"Time-Dependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1127,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TDTimeStep",
- "description": "Octopus parser log entry \"TDTimeStep\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1128,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TemperatureFunction",
- "description": "Octopus parser log entry \"TemperatureFunction\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1129,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TestMaxBlockSize",
- "description": "Octopus parser log entry \"TestMaxBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1130,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TestMinBlockSize",
- "description": "Octopus parser log entry \"TestMinBlockSize\" of type \"integer\" in section\n\"Utilities::oct-test\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1131,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TestMode",
- "description": "Octopus parser log entry \"TestMode\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1132,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TestRepetitions",
- "description": "Octopus parser log entry \"TestRepetitions\" of type \"integer\" in section\n\"Utilities::oct-test\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1133,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TestType",
- "description": "Octopus parser log entry \"TestType\" of type \"integer\" in section \"Utilities::oct-\ntest\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1134,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TheoryLevel",
- "description": "Octopus parser log entry \"TheoryLevel\" of type \"integer\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1135,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_ThermostatMass",
- "description": "Octopus parser log entry \"ThermostatMass\" of type \"float\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1136,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Thermostat",
- "description": "Octopus parser log entry \"Thermostat\" of type \"integer\" in section \"Time-\nDependent::Propagation\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1137,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TimeZero",
- "description": "Octopus parser log entry \"TimeZero\" of type \"logical\" in section \"Hamiltonian\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1138,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TnaddFactor",
- "description": "Octopus parser log entry \"TnaddFactor\" of type \"float\" in section\n\"Hamiltonian::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1139,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TnaddFunctional",
- "description": "Octopus parser log entry \"TnaddFunctional\" of type \"integer\" in section\n\"Hamiltonian::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1140,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TnaddPolarized",
- "description": "Octopus parser log entry \"TnaddPolarized\" of type \"logical\" in section\n\"Hamiltonian::Subsystems\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1141,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TotalStates",
- "description": "Octopus parser log entry \"TotalStates\" of type \"integer\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1142,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_TransformStates",
- "description": "Octopus parser log entry \"TransformStates\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1143,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_UnitsInput",
- "description": "Octopus parser log entry \"UnitsInput\" of type \"integer\" in section\n\"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1144,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_UnitsOutput",
- "description": "Octopus parser log entry \"UnitsOutput\" of type \"integer\" in section\n\"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1145,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_UnitsXYZFiles",
- "description": "Octopus parser log entry \"UnitsXYZFiles\" of type \"integer\" in section\n\"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1146,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Units",
- "description": "Octopus parser log entry \"Units\" of type \"integer\" in section \"Execution::Units\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1147,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_UnoccShowOccStates",
- "description": "Octopus parser log entry \"UnoccShowOccStates\" of type \"logical\" in section\n\"Calculation Modes::Unoccupied States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1148,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_UseFineMesh",
- "description": "Octopus parser log entry \"UseFineMesh\" of type \"logical\" in section \"Mesh\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1149,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_UserDefinedStates",
- "description": "Octopus parser log entry \"UserDefinedStates\" of type \"block\" in section \"States\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1150,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_VDWCorrection",
- "description": "Octopus parser log entry \"VDWCorrection\" of type \"integer\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1151,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_vdWNPoints",
- "description": "Octopus parser log entry \"vdWNPoints\" of type \"integer\" in section \"Linear\nResponse::Polarizabilities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1152,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_VDWSelfConsistent",
- "description": "Octopus parser log entry \"VDWSelfConsistent\" of type \"logical\" in section\n\"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1153,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Velocities",
- "description": "Octopus parser log entry \"Velocities\" of type \"block\" in section\n\"System::Velocities\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1154,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_VibrationalSpectrumTimeStepFactor",
- "description": "Octopus parser log entry \"VibrationalSpectrumTimeStepFactor\" of type \"integer\" in\nsection \"Utilities::oct-vibrational_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1155,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_VibrationalSpectrumTime",
- "description": "Octopus parser log entry \"VibrationalSpectrumTime\" of type \"integer\" in section\n\"Utilities::oct-vibrational_spectrum\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1156,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_WatterstromODESolverNSteps",
- "description": "Octopus parser log entry \"WatterstromODESolverNSteps\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1157,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_WatterstromODESolver",
- "description": "Octopus parser log entry \"WatterstromODESolver\" of type \"integer\" in section\n\"Math::RootSolver\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1158,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_WorkDir",
- "description": "Octopus parser log entry \"WorkDir\" of type \"string\" in section \"Execution::IO\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "str"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1159,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_Xalpha",
- "description": "Octopus parser log entry \"Xalpha\" of type \"float\" in section \"Hamiltonian::XC\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1160,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_XCDensityCorrectionCutoff",
- "description": "Octopus parser log entry \"XCDensityCorrectionCutoff\" of type \"float\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1161,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_XCDensityCorrectionMinimum",
- "description": "Octopus parser log entry \"XCDensityCorrectionMinimum\" of type \"logical\" in section\n\"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1162,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_XCDensityCorrectionNormalize",
- "description": "Octopus parser log entry \"XCDensityCorrectionNormalize\" of type \"logical\" in\nsection \"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1163,
- "m_parent_sub_section": "quantities",
- "name": "x_octopus_parserlog_XCDensityCorrectionOptimize",
- "description": "Octopus parser log entry \"XCDensityCorrectionOptimize\" of type \"logical\" in\nsection \"Hamiltonian::XC::DensityCorrection\"",
- "categories": [
- "/packages/38/category_definitions/1"
- ],
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "shape": []
- },
- {
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- "description": "Fock energy",
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- "shape": []
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- {
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- {
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- "m_parent_sub_section": "quantities",
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- "description": "Total energy decomposition: contribution name",
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_energy_decomposition_value",
- "description": "Total energy decomposition: contribution value",
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- "shape": [
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- "m_parent_sub_section": "quantities",
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- "description": "Total per-cell magnetization",
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- "type_data": "float64"
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- "shape": []
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- {
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- "name": "x_qe_magnetization_absolute",
- "description": "Absolute per-cell magnetization",
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- "description": "Flag: Exact-exchange refinement is active",
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- {
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- "description": "Exact-exchange has been reached (flag)",
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- "description": "Output datafile",
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- "m_parent_sub_section": "quantities",
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- "name": "x_qe_t_force_x",
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_force_y",
- "description": "-",
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_force_z",
- "description": "-",
- "type": {
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_dispersion_force_atom_idx",
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_atom_dispersion_force",
- "description": "-",
- "type": {
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- "shape": [
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- 3
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_dispersion_force_x",
- "description": "-",
- "type": {
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_dispersion_force_y",
- "description": "-",
- "type": {
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- "type_data": "float64"
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_dispersion_force_z",
- "description": "-",
- "type": {
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- "type_data": "float64"
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_dispersion_force_total",
- "description": "-",
- "type": {
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- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_force_total",
- "description": "-",
- "type": {
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_force_total_scf_correction",
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- "type": {
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_pressure",
- "description": "-",
- "type": {
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- "name": "x_qe_t_stress_x",
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- "type": {
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_stress_y",
- "description": "-",
- "type": {
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- "shape": []
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- {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_stress_z",
- "description": "-",
- "type": {
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- {
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- "type": {
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- "m_parent_sub_section": "quantities",
- "name": "x_qe_t_md_time",
- "description": "MD step: time",
- "type": {
- "type_kind": "numpy",
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- "shape": []
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "Temporary storage for MD, temperature",
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- "description": "Temporary storage for MD, total energy",
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- "description": "Temporary storage for MD, sum of energies",
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- "description": "Temporary storage for cpu time after write-datafile (MD, (vc-)relax)",
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- "name": "x_qe_t_md_extrapolation_charge",
- "description": "Temporary storage for charge extrapolation scheme (MD, (vc-)relax)",
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- "type_kind": "python",
- "type_data": "str"
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- "shape": []
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- {
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- "description": "Temporary storage for wave function extrapolation scheme (MD, (vc-)relax)",
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- {
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- "description": "Temporary storage for extrapolated starting charge (MD, (vc-)relax)",
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- {
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- "description": "Temporary storage for extrapolated starting charge, renormalized (MD, (vc-)relax)",
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- {
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- "description": "Temporary storage for max_steps-reached flag (MD, (vc-)relax)",
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- {
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- "description": "Temporary storage for end-of-md flag (MD, (vc-)relax)",
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- "description": "Temporary storage for diffusion coeffients (MD), atom index",
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- "description": "Temporary storage for diffusion coeffients (MD), mean coeffient",
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- {
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- "m_parent_sub_section": "quantities",
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- "description": "Temporary storage for number of scf cycles (relax)",
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- "description": "Temporary storage for number of steps (relax)",
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- "description": "Temporary storage for 'old' energy (relax)",
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- "description": "Temporary storage for 'old' enthalpy (relax)",
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- "description": "Temporary storage for BFGS case, energy comparison (relax)",
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- "name": "x_qe_t_md_bfgs_reset",
- "description": "Temporary storage for BFGS history reset reason (relax)",
- "type": {
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- "description": "Temporary storage for new trust radius (relax)",
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- "description": "Temporary storage for new electronic convergence threshold (relax)",
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- "description": "Temporary storage for old negative starting charge (MD, (vc-)relax)",
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- "description": "Temporary storage for 'converged' flag ((vc-)relax)",
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- {
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- "description": "Temporary storage for converged criteria ((vc-)relax)",
- "type": {
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- {
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- "type": {
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- {
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- "name": "x_qe_t_md_new_volume",
- "description": "Temporary storage for new cell volume ((vc-)relax)",
- "type": {
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- {
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- "name": "x_qe_t_md_isolated_system_method_martyna_tuckerman_alpha",
- "description": "Temporary MD: Isolated system with Martyna-Tuckerman method, parameter alpha",
- "type": {
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- "description": "Temporary MD: Isolated system with Martyna-Tuckerman method, parameter beta",
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- "m_parent_sub_section": "section_definitions",
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- "quantities": [
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- "quantities": [
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- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
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- "type": {
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- "type_data": "bool_"
- }
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- "type": {
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- "type_data": "bool_"
- }
- },
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- "description": "Config file name.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
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- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_csc",
- "description": "Are we doing a CSC calculation?",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "description": "",
- "type": {
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- }
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc",
- "description": "dc correction on yes or no?",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_dmft",
- "description": "Whether to use DMFT or DFT occupations:\n DC with DMFT occupation in each iteration -> True\n DC with DFT occupations after each DFT cycle -> False",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_type",
- "description": "Type of double counting correction considered: * 0: FLL * 1: held formula,\nneeds to be used with slater-kanamori h_int_type=2 * 2: AMF * 3: FLL for eg orbitals\nonly with U,J for Kanamori.",
- "type": {
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- }
- },
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dft_mu",
- "description": "DFT mu file.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_diag_delta",
- "description": "Option to remove off-diagonal terms in the hybridization function.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_energy_shift_orbitals",
- "description": "Orbitals will be shifted by this energy. The entries can be python code, to be\ncombined with configparser's interpolation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_enforce_off_diag",
- "description": "Enforce off diagonal elements in block structure finder.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_fixed_mu_value",
- "description": "If given, the chemical potential remains fixed in calculations.",
- "type": {
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- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_g0_conv_crit",
- "description": "Stop the calculation if sum_w 1/(w^0.6) ||G0-G0_prev|| is smaller than threshold.",
- "type": {
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- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_g0_mix",
- "description": "Mixing the Weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_g0_mix_type",
- "description": "Which type of mixing is used. Possible values are: linear, linear mixing broyden, broyden mixing.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_gimp_conv_crit",
- "description": "Stop the calculation if sum_w 1/(w^0.6) ||Gimp-Gloc|| is smaller than threshold.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_h5_save_freq",
- "description": "How often is the output saved to the h5 archive.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_h_field",
- "description": "Magnetic field.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_h_field_it",
- "description": "",
- "type": {
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- "type_data": "int64"
- }
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_h_int_basis",
- "description": "",
- "type": {
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- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_h_int_type",
- "description": "Interaction type:\n density_density: used for full d-shell or eg- or t2g-subset\n kanamori: only physical for the t2g or the eg subset\n full_slater: used for full d-shell or eg- or t2g-subset\n crpa: use the cRPA matrix as interaction Hamiltonian\n crpa_density_density: use the density-density terms of the cRPA matrix\n dynamic: use dynamic U from h5 archive. Needs to be stored as Matsubara Gf under dynamic_U/U_iw in the input h5",
- "type": {
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- "type_data": "str_"
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- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_jobname",
- "description": "One or multiple jobnames specifying the output directories.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
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- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_legendre_fit",
- "description": "",
- "type": {
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- }
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- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 30,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_load_sigma",
- "description": "Load a old sigma from h5 file.",
- "type": {
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- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 31,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_magmom",
- "description": "Initialize magnetic moments if magnetic is on. length must be #imps. This will be\nused as factor for each imp in the initial self energy, with up (or ud for\nspin-orbit coupling) (1+fac)*sigma, and with down (1-fac)*sigma.",
- "type": {
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- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 32,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_magnetic",
- "description": "Are we doing a magnetic calculations? If yes put magnetic to True. Not implemented for CSC calculations",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 33,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_measure_chi_SzSz",
- "description": "Measure the dynamic spin suszeptibility chi(sz,sz(tau))\ntriqs.github.io/cthyb/unstable/guide/dynamic_susceptibility_notebook.html.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 34,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_measure_chi_insertions",
- "description": "Number of insertation for measurement of chi.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 35,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_mu_gap_gb2_threshold",
- "description": "Threshold of the absolute of the lattice GF at tau=beta/2 for use of MaxEnt\u2019s\nlattice spectral function to put the chemical potential into the middle of the gap.\nDoes not work if system completely full or empty, mu mixing is not applied to it.\nRecommended value 0.01.",
- "type": {
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- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 36,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_mu_initial_guess",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 37,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_mu_mix_const",
- "description": "Constant term of the mixing of the chemical potential. See mu_mix_per_occupation_offset.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 38,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_mu_mix_per_occupation_offset",
- "description": "Mu mixing proportional to the occupation offset. Mixing between the dichotomy result\nand the previous mui,\n\nmu_next = factor * mu_dichotomy + (1-factor) * mu_previous, with factor = mu_mix_per_occupation_offset * abs(n - n_target) + mu_mix_const.\n\nThe program ensures that 0 <= factor <= 1. mu_mix_const = 1.0 and\nmu_mix_per_occupation_offset = 0.0 means no mixing.",
- "type": {
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- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 39,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_mu_update_freq",
- "description": "The chemical potential will be updated every # iteration.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 40,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_iter_dmft",
- "description": "Number of iterations per dmft cycle after first cycle.",
- "type": {
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- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 41,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_iw",
- "description": "Number of Matsubara frequencies; default = 1025.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 42,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_tau",
- "description": "Number of imaginary time points; default = 10001.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 43,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_noise_level_initial_sigma",
- "description": "Spread of Gaussian noise applied to the initial Sigma.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 44,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_occ_conv_crit",
- "description": "Stop the calculation if a certain threshold for the imp occ change is reached.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 45,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_oneshot_postproc_gamma_file",
- "description": "Write the GAMMA file for vasp after completed one-shot calculations.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 46,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_prec_mu",
- "description": "General precision for determining the chemical potential at any time calc_mu is called.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 47,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_previous_file",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 48,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_ratio_F4_F2",
- "description": "Ratio between the Slater integrals F_4 and F_2. Only used for the interaction\nHamiltonians 'density_density' and 'full_slater' and only for d-shell impurities,\nwhere the default is 0.63.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 49,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_seedname",
- "description": "Seedname for h5 archive or for multiple if calculations should be connected.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 50,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_set_rot",
- "description": "Use density_mat_dft to diagonalize occupations = 'den' or use hloc_dft to diagonalize\noccupations = 'hloc'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 51,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_sigma_conv_crit",
- "description": "Stop the calculation if sum_w 1/(w^0.6) ||Sigma-Sigma_prev|| is smaller than threshold.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 52,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_sigma_mix",
- "description": "Sigma mixing can break orbital symmetries, use G0 mixing mixing sigma with previous\niteration sigma for better convergency. 1.0 means no mixing.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 53,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_solver_type",
- "description": "type of solver chosen for the calculation, currently supports: 'cthyb', 'ctint',\n'ftps', 'hubbardI', 'ctseg'.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 54,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_store_solver",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "x_soliddmft_solver_parameters",
- "description": "Section containing the solver parameters of solid_dmft.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_fit_max_moment",
- "description": "Max moment to be fitted.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_fit_max_w",
- "description": "Highest matsubara frequency to fit.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_fit_min_w",
- "description": "Start matsubara frequency to start with.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_imag_threshold",
- "description": "Threshold for imag part of G0_tau. be warned if symmetries are off in projection\nscheme imag parts can occur in G0_tau.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_length_cycle",
- "description": "Length of each cycle; number of sweeps before measurement is taken.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_measure_G_l",
- "description": "Measure Legendre Greens function.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_measure_density_matrix",
- "description": "Measures the impurity density matrix and sets also use_norm_as_weight to true.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_measure_pert_order",
- "description": "Measure perturbation order histograms: triqs.github.io/cthyb/latest/guide/perturbation_order_notebook.html\n\nThe result is stored in the h5 archive under 'DMFT_results' at every iteration in\nthe subgroups 'pert_order_imp_X' and 'pert_order_total_imp_X'",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_move_double",
- "description": "Double moves in solver.",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_move_shift",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_cycles",
- "description": "Total number of sweeps.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_warmup_cycles",
- "description": "Number of warmup cycles before real measurement sets in.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_off_diag_threshold",
- "description": "Threshold for off-diag elements in Hloc0.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_perform_tail_fit",
- "description": "Tail fitting if legendre is off?",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_use_norm_as_weight",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "x_soliddmft_advanced_parameters",
- "description": "Section containing the advanced parameters of solid_dmft.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_J",
- "description": "J values for DC determination if only one value is given, the same J is assumed for\nall impurities.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_U",
- "description": "U values for DC determination if only one value is given, the same U is assumed for\nall impurities.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_factor",
- "description": "If given, scales the dc energy by multiplying with this factor, usually < 1.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_fixed_occ",
- "description": "If given, the occupation for the DC for each impurity is set to the provided value.\nStill uses the same kind of DC!",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_fixed_value",
- "description": "If given, it sets the DC (energy/imp) to this fixed value. Overwrites EVERY other\nDC configuration parameter if DC is turned on.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dc_nominal",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "bool_"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_map_solver_struct",
- "description": "Additional manual mapping of the solver block structure, applied after the block\nstructure finder for each impurity. Give exactly one dict per ineq impurity. see\nalso triqs.github.io/dft_tools/latest/_python_api/triqs_dft_tools.block_structure.BlockStructure.map_gf_struct_solver.html",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_pick_solver_struct",
- "description": "",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "x_soliddmft_impurity_parameters",
- "description": "Section containing the impurity parameters.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_SO",
- "description": "1 if spin-orbit interaction is included, 0 otherwise.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_atom",
- "description": "Atom index.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dim",
- "description": "Number of orbitals in the atom.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_irep",
- "description": "Dummy integer 0.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_l",
- "description": "Angular quantum number.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_sort",
- "description": "Defines the equivalency of the atoms.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "x_soliddmft_dft_input_parameters",
- "description": "Section containing the DFT input parameters of solid_dmft (as coming from DFFTools).",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_SO",
- "description": "1 if spin-orbit interaction is included, 0 otherwise.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_SP",
- "description": "1 for spin-polarised Hamiltonian, 0 for paramagnetic Hamiltonian.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_T",
- "description": "Transformation matrix from the spherical harmonics to impurity problem basis\nnormally the real cubic harmonics). This matrix can be used to calculate the\n4-index U matrix, not automatically done.\n dim n_inequiv_corr_shell x [max(corr_shell[\u2018dim\u2019]),max(corr_shell[\u2018dim\u2019])]",
- "type": {
- "type_kind": "numpy",
- "type_data": "complex128"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_bz_weights",
- "description": "Weights of the k-points for the k summation. Soon be replaced by kpt_weights.\n dim n_k",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_charge_below",
- "description": "Number of electrons in the crystal below the correlated orbitals. Note that this\nis for compatibility with dmftproj, otherwise set to 0.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_corr_to_inequiv",
- "description": "Mapping from correlated shells to inequivalent correlated shells. A list of\nlength n_corr_shells containing integers, where same numbers mark equivalent\nsites.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_density_required",
- "description": "Required total electron density. Needed to determine the chemical potential. The\ndensity in the projection window is then density_required-charge_below.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_energy_unit",
- "description": "Unit of energy used for the calculation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_hopping",
- "description": "Non-interacting Hamiltonian matrix for each k point. As for proj_mat, all matrices\nhave to be of the same size.\n dim [n_k,SP+1-SO,max(n_orbitals),max(n_orbitals)]",
- "type": {
- "type_kind": "numpy",
- "type_data": "complex128"
- },
- "shape": [
- "*",
- "*",
- "*",
- "*",
- "*"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_inequiv_to_corr",
- "description": "A list of length n_inequiv_shells containing list indices as integers pointing\nto the corresponding sites in corr_to_inequiv.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_k_dep_projection",
- "description": "1 if the dimension of the projection operators depend on the k-point, 0 otherwise.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_kpt_basis",
- "description": "Basis for the k-point mesh, reciprocal lattice vectors.\n dim [3, 3]",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_kpt_weights",
- "description": "Weights of the k-points for the k summation.\n dim [n_k]",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 13,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_kpts",
- "description": "k-points given in reciprocal coordinates.\n dim [n_k, 3]",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 14,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_corr_shells",
- "description": "Number of correlated atomic shells. If there are two correlated equivalent atoms\nin the unit cell, n_corr_shells is 2.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 15,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_inequiv_shells",
- "description": "Number of inequivalent atomic shells. Needs to be smaller than n_corr_shells. The\nup / downfolding routines mediate between all correlated shells and the actual\ninequivalent shells, by using the self-energy etc. for all equal shells belonging\nto the same class of inequivalent shells. The mapping is performed with information\nstored in corr_to_inequiv and inequiv_to_corr.",
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- "type_kind": "numpy",
- "type_data": "int64"
- }
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- "m_parent_index": 16,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_k",
- "description": "Number of k-points used for the BZ integration.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 17,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_orbitals",
- "description": "Number of Bloch bands included in the projection window for each k-point. If\nSP+1-SO=2, the number of included bands may depend on the spin projection up/down.\n dim [n_k,SP+1-SO]",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 18,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_reps",
- "description": "Number of irreducible representations of the correlated shell. e.g. 2 if eg/t2g\nsplitting is used.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 19,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_n_shells",
- "description": "Number of atomic shells for which post-processing is possible. Note: this is not\nthe number of correlated orbitals! If there are two equivalent atoms in the unit\ncell, n_shells is 2.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 20,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_proj_mat",
- "description": "Projection matrices from Bloch bands to Wannier orbitals. For efficient storage\nreasons, all matrices must be of the same size (given by last two indices). For\nk-points with fewer bands, only the first entries are used, the rest are zero. e.g.\nif number of Bloch bands ranges from 4-6, all matrices are of size 6.\n dim [n_k,SP+1-SO,n_corr_shells,max(corr_shell[\u2018dim\u2019]),max(n_orbitals)]",
- "type": {
- "type_kind": "numpy",
- "type_data": "complex128"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 21,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_proj_or_hk",
- "description": "Switch determining whether the Vasp converter is running in projection mode proj,\nor in Hamiltonian mode hk. In Hamiltonian mode, the hopping matrix is written in\norbital basis, whereas in projection mode hopping is written in band basis.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 22,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_rot_mat",
- "description": "Rotation matrices for correlated shells, if use_rotations. These rotations are\nautomatically applied for up / downfolding. Set to the unity matrix if no rotations\nare used.\n dim n_corr_shells x [corr_shells[\u2018dim\u2019],corr_shells[\u2018dim\u2019]]",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 23,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_rot_mat_time_inv",
- "description": "If SP is 1, 1 if the coordinate transformation contains inversion, 0 otherwise.\nIf use_rotations or SP is 0, give a list of zeros.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 24,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_symm_op",
- "description": "1 if symmetry operations are used for the BZ sums, 0 if all k-points are directly\nincluded in the input.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 25,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_use_rotations",
- "description": "1 if local and global coordinate systems are used, 0 otherwise.",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 26,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_band_window",
- "description": "Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed\nfor writing out the GAMMA file.\n dim [n_k, 2]",
- "type": {
- "type_kind": "numpy",
- "type_data": "int64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 27,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_dft_fermi_weights",
- "description": "DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation\nof density matrix correction.\n dim [n_k, SP+1-SO, max(n_orbitals)]",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 28,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_kpts_cart",
- "description": "",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- }
- ],
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_shells",
- "sub_section": "/packages/43/section_definitions/3",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_corr_shells",
- "sub_section": "/packages/43/section_definitions/3",
- "repeats": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_dim_reps",
- "sub_section": "/packages/43/section_definitions/3",
- "repeats": true
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "Method",
- "description": "Contains the specifications of the method.",
- "base_sections": [
- "/packages/0/section_definitions/30"
- ],
- "extends_base_section": true,
- "sub_sections": [
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 0,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_dft_input",
- "sub_section": "/packages/43/section_definitions/4",
- "repeats": false
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 1,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_general",
- "sub_section": "/packages/43/section_definitions/0",
- "repeats": false
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 2,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_solver",
- "sub_section": "/packages/43/section_definitions/1",
- "repeats": false
- },
- {
- "m_def": "nomad.metainfo.metainfo.SubSection",
- "m_parent_index": 3,
- "m_parent_sub_section": "sub_sections",
- "name": "x_soliddmft_advanced",
- "sub_section": "/packages/43/section_definitions/2",
- "repeats": false
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "Program",
- "description": "Contains the specifications of the program.",
- "base_sections": [
- "/packages/3/section_definitions/0"
- ],
- "extends_base_section": true,
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_hash",
- "description": "Hash label for the solid_dmft repository branch used.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_solver_hash",
- "description": "Hash label for the solver repository branch used.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_triqs_hash",
- "description": "Hash label for the TRIQS repository branch used.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_solver_version",
- "description": "Version tag of solver.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_triqs_version",
- "description": "Version tag of TRIQS.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "x_soliddmft_convergence_obs_parameters",
- "description": "Section containing the convergence of each observable of solid_dmft.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_d_Etot",
- "description": "Total energy stepwise difference.",
- "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_soliddmft_d_G0",
- "description": "",
- "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_soliddmft_d_Gimp",
- "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_soliddmft_d_Sigma",
- "description": "",
- "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_soliddmft_d_imp_occ",
- "description": "Impurity occupation stepwise difference",
- "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_soliddmft_d_mu",
- "description": "Chemical potential stepwise difference.",
- "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_soliddmft_d_orb_occ",
- "description": "Orbital occupation stepwise difference.",
- "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_soliddmft_observables_parameters",
- "description": "Section containing the post-processed observables of solid_dmft.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_E_DC",
- "description": "EDC in the total energy expression. Double counting energy contribution.",
- "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_soliddmft_E_bandcorr",
- "description": "Sum of the E_DC and E_int_imp terms.",
- "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_soliddmft_E_corr_en",
- "description": "Ecorr in the total energy expression. DMFT correction to the kinetic energy.",
- "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_soliddmft_E_dft",
- "description": "EDFT in the total energy expression. System energy as computed by the DFT code at\nevery csc iteration.",
- "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_soliddmft_E_int",
- "description": "Eint in the total energy expression. Energy contribution from the electronic\ninteractions within the single impurity.",
- "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_soliddmft_E_tot",
- "description": "Total energy computed as:\n Etot = Edft + Ecorr + Eint - EDC",
- "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_soliddmft_mu",
- "description": "Chemical potential fed to the solver at the present iteration (pre-dichotomy adjustement).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": []
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_imp_gb2",
- "description": "Site G(beta/2), proxy for total density of states at the Fermi level. Low values\ncorrelate with the presence of a gap.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "*"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_imp_occ",
- "description": "Total mean site occupation.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "*"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_orb_Z",
- "description": "Orbital resolved quasiparticle weight (eff_mass / renormalized_mass). As obtained\nby linearizing the self-energy around w=0:\n Z = inv(1.0 - d [Re Sigma] / dw at w=0)",
- "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_soliddmft_orb_gb2",
- "description": "Orbital resolved G(beta/2), proxy for projected density of states at the Fermi\nlevel. Low value of orb_gb2 correlated with the presence of a gap.",
- "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_soliddmft_orb_occ",
- "description": "Orbital mean site occupation.",
- "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_soliddmft_iter_parameters",
- "description": "Section containing the post-processed observables of solid_dmft.",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_DC_energ",
- "description": "Double counting correction. After parser dim = ['n_inequiv_shells']",
- "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_soliddmft_DC_pot",
- "description": "Double counting potential. After parser dim = ['2 * n_inequiv_shells',\n'n_correlated_orbitals', 'n_correlated_orbitals'].",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "*",
- "*",
- "*"
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- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_Delta_time",
- "description": "Imaginary time hybridization function.\n dim n_inequiv_shells x corr_shells.dim x n_tau x 2 (real+imag)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
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- "*",
- "*"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "x_soliddmft_G0_freq",
- "description": "Imaginary frequency Weiss field.\n dim n_inequiv_shells x corr_shells.dim x 2*n_iw x 2 (real+imag)",
- "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_soliddmft_Gimp_freq",
- "description": "Imaginary frequency impurity green function.\n dim n_inequiv_shells x corr_shells.dim x 2*n_iw x 2 (real+imag)",
- "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_soliddmft_Gimp_time",
- "description": "Imaginary time representation of the impurity green function.\n dim n_inequiv_shells x corr_shells.dim x n_tau x 2 (real+imag)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- },
- "shape": [
- "*",
- "*",
- "*"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
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- }
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- "type_data": "str"
- }
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- }
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- }
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- "type_data": "float64"
- }
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- "name": "x_w2dynamics_hkfile",
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- "type": {
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- "type_data": "str"
- }
- },
- {
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- "name": "x_w2dynamics_magnetism",
- "description": "Magnetic state for DMFT calculation: 'para', 'ferro', 'antiferro'. Default = 'para'.",
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- "type_data": "str"
- }
- },
- {
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- }
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- }
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- "description": "Chemical potential.",
- "more": {
- "units": "electron_volt"
- },
- "type": {
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- }
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- {
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- }
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- },
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- "type": {
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- }
- },
- {
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- "type": {
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- {
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- {
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- "description": "Default: uses General.mu as mu if General.EPSN == 0; always: when reading old\noutput, uses mu from last iteration as mu even if General.EPSN == 0.",
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- "name": "x_w2dynamics_selfenergy",
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- "name": "x_w2dynamics_sgwnlfile",
- "description": "File that contains the NON-LOCAL GW self-energy.",
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- {
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- "description": "SIW moments: 'estimate', 'extract'. Default = 'estimate'.",
- "type": {
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- }
- },
- {
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- "viewers.user_id"
- ]
- },
- "name": "user_id",
- "description": "The unique, persistent keycloak UUID",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "username",
- "description": "The unique, persistent, user chosen username",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "created",
- "description": "The time the account was created",
- "type": {
- "type_kind": "custom",
- "type_data": "nomad.metainfo.metainfo._Datetime"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "repo_user_id",
- "description": "Optional, legacy user id from the old NOMAD CoE repository.",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "is_admin",
- "description": "Bool that indicated, iff the user the use admin user",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "virtual": true
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "is_oasis_admin",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- },
- "default": false
- }
- ]
- }
- ],
- "category_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 0,
- "m_parent_sub_section": "category_definitions",
- "name": "EntryDataCategory"
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 1,
- "m_parent_sub_section": "category_definitions",
- "name": "ElnIntegrationCategory",
- "label": "Third-party ELN Integration",
- "categories": [
- "/packages/48/category_definitions/0"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 2,
- "m_parent_sub_section": "category_definitions",
- "name": "BasicElnCategory",
- "label": "Basic ELN",
- "categories": [
- "/packages/48/category_definitions/0"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 3,
- "m_parent_sub_section": "category_definitions",
- "name": "ElnExampleCategory",
- "label": "Example ELNs",
- "categories": [
- "/packages/48/category_definitions/0"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 4,
- "m_parent_sub_section": "category_definitions",
- "name": "UseCaseElnCategory",
- "label": "Use-cases",
- "categories": [
- "/packages/48/category_definitions/0"
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Category",
- "m_parent_index": 5,
- "m_parent_sub_section": "category_definitions",
- "name": "WorkflowsElnCategory",
- "label": "Workflows",
- "categories": [
- "/packages/48/category_definitions/0"
- ]
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 49,
- "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": 50,
- "m_parent_sub_section": "packages",
- "name": "nomad.datamodel.metainfo.eln.ikz_hall.hall_instrument",
- "section_definitions": [
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 0,
- "m_parent_sub_section": "section_definitions",
- "name": "MeasurementStateMachine",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "use_instruments",
- "description": "Do you have instruments connected to the computer? True for measurement setups and false for office computers.",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "system_model",
- "description": "What is the Model number of your used Hall Measurement system? 0=[75XX-LVWR(-HS)] 1=[75XX-LVWR-SWT(-HS), 77XX-LVWR] 2=[75XX-HVWR(-HS), 77XX-HVWR] 3=[76XX] 4=[95XX-LVWR(-HS)] 5=[95XX-LVWR-SWT(-HS), 97XX-LVWR] 6=[95XX-HVWR(-HS), 97XX-HVWR] 7=[77XXA] 8=[97XXA]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "wiring",
- "description": "What is the wiring setup,either 0=[van der Pauw] or 1=[Hall Bar]?",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "reconfirm_ammeter_removal",
- "description": "Is the safety question on for Amperemeter removal above 2mA?",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "electrometer",
- "description": "If there is a control electrometer installed, which one is it? 0=[Keithley 6512] 1=[Keithley 6514]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "control_electrometer",
- "description": "Is a control electrometer installed in the setup?",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "numberofsamples",
- "description": "How many samples are measured at the same time? Only applicable for certain Systems. Options: 1, 2 or 4",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "voltmeter",
- "description": "Which voltmeter is used in your setup? 0=[Keithley 2000] 1=[Keithley 2182] 2=[Keithley 182]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "currentmeter",
- "description": "Which amperemeter is used in your setup? 0=[Keithley 6485] 1=[Keithley 485/6/7]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "current_source",
- "description": "Which current source is used in your setup? 0=[Keithley 220] 1=[Keithley 6220]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 10,
- "m_parent_sub_section": "quantities",
- "name": "ac_hall",
- "description": "Does your setup use AC Hall measurements.",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 11,
- "m_parent_sub_section": "quantities",
- "name": "ac_hall_type",
- "description": "If your setup uses AC Hall measurements, does it use 0=[AC Current only] or 1=[AC Field and Current]?",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 12,
- "m_parent_sub_section": "quantities",
- "name": "contact_blasting",
- "description": "Is the contact blasting option turned on? Only for Keithley 2400 at IEEE address 24.",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 1,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley7001",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "resting_state",
- "description": "Are all relays in the switch matrix 0=[closed (defalut)] or 1=[open] in resting state?",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 2,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley6485",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "reading_rate",
- "description": "What is the reading rate of the current meter? 0=[Slow (default)] 1=[Medium] 2=[Fast]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "median_filter",
- "description": "Is a median filter turned on? False=[off (default)]",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "median_filter_rank",
- "description": "If the median filter is turned on, what is its rank? Value must be between 1 and 5.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter",
- "description": "Is a digitial filter turned on? False=[off (default)]",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_type",
- "description": "If the digital filter is turned on, what is its mode? 0=[Repeat] 1=[Moving]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_count",
- "description": "If the digital filter is turned on, what is its count? Value must be between 1 and 100.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "advanced_filter",
- "description": "If the digital filter is turned on, do you use and advanced filter? False=[off (default)]",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "noise_window",
- "description": "What is the cut off noise window in % of the full scale for the advanced filter? Value must be between 0 and 105.",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 3,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley220",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "compliance_voltage",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 4,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley2000",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "reading_rate",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_type",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_count",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 5,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley2182",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "line_synchronization",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "reading_rate",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "analog_filter",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_type",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_window",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_count",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 6,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley182",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "integration_time",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "analog_filter",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 7,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley2700",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "line_synchronization",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "reading_rate",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_type",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_window",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "digital_filter_count",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 8,
- "m_parent_sub_section": "section_definitions",
- "name": "Keithley2400",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "compliance_voltage",
- "description": "FILL THE DESCRIPTION",
- "type": {
- "type_kind": "python",
- "type_data": "int"
- }
- }
- ]
- },
- {
- "m_def": "nomad.metainfo.metainfo.Section",
- "m_parent_index": 9,
- "m_parent_sub_section": "section_definitions",
- "name": "FieldController",
- "description": "Representation of an instrument",
- "quantities": [
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 0,
- "m_parent_sub_section": "quantities",
- "name": "gaussmeter",
- "description": "Which gaussmeter is used in your setup? 0=[LS450] 1=[LS475] 2=[LS736]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 1,
- "m_parent_sub_section": "quantities",
- "name": "use_ls475_built_in_pi_controller",
- "description": "If you use LS475, do you also use the built-in PI Control? True=[yes (default)]",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 2,
- "m_parent_sub_section": "quantities",
- "name": "setpoint_ramping",
- "description": "If you use LS475 with the built-in PI Control, do you use setpoint ramping? False=[no (default)]",
- "type": {
- "type_kind": "python",
- "type_data": "bool"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 3,
- "m_parent_sub_section": "quantities",
- "name": "ramp_rate",
- "description": "If you use LS475 with the built-in PI Control and setpoint ramping, what is the ramp rate in gauss/s (default = 500 gauss/s).",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 4,
- "m_parent_sub_section": "quantities",
- "name": "field_p",
- "description": "What is the loop gain P in the loop control (PID) of the field? (default=1)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 5,
- "m_parent_sub_section": "quantities",
- "name": "field_i",
- "description": "What is the reciprocal loop reset time I in the loop control (PID) of the field? (default=25)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 6,
- "m_parent_sub_section": "quantities",
- "name": "field_d",
- "description": "What is the loop rate time D in the loop control (PID) of the field? (default=0)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 7,
- "m_parent_sub_section": "quantities",
- "name": "power_supply",
- "description": "Which power supply is used in your setup? 0=[642,643, or 662 (Max. 70 Amp)] 1=[665 (Max. 100 Amp)] 2=[648 or 668 (Max. 135 Amp)] 3=[647 (Max. 72 Amp Must be controlled via EXT input terminal)]",
- "type": {
- "type_kind": "python",
- "type_data": "str"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 8,
- "m_parent_sub_section": "quantities",
- "name": "settle_band",
- "description": "What is the set settle band in gauss [G]? (default=2)",
- "type": {
- "type_kind": "numpy",
- "type_data": "float64"
- }
- },
- {
- "m_def": "nomad.metainfo.metainfo.Quantity",
- "m_parent_index": 9,
- "m_parent_sub_section": "quantities",
- "name": "settle_time",
- "description": "What is the set settle time in seconds [sec]? (default=1)",
+ "name": "settle_time",
+ "description": "What is the set settle time in seconds [sec]? (default=1)",
"type": {
"type_kind": "numpy",
"type_data": "float64"
@@ -226223,77 +62455,77 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "keithley_182",
- "sub_section": "/packages/50/section_definitions/6"
+ "sub_section": "/packages/18/section_definitions/6"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "keithley_220",
- "sub_section": "/packages/50/section_definitions/3"
+ "sub_section": "/packages/18/section_definitions/3"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "keithley_2000",
- "sub_section": "/packages/50/section_definitions/4"
+ "sub_section": "/packages/18/section_definitions/4"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 3,
"m_parent_sub_section": "sub_sections",
"name": "keithley_2182",
- "sub_section": "/packages/50/section_definitions/5"
+ "sub_section": "/packages/18/section_definitions/5"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 4,
"m_parent_sub_section": "sub_sections",
"name": "keithley_2400",
- "sub_section": "/packages/50/section_definitions/8"
+ "sub_section": "/packages/18/section_definitions/8"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
"name": "keithley_2700",
- "sub_section": "/packages/50/section_definitions/7"
+ "sub_section": "/packages/18/section_definitions/7"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 6,
"m_parent_sub_section": "sub_sections",
"name": "keithley_6485",
- "sub_section": "/packages/50/section_definitions/2"
+ "sub_section": "/packages/18/section_definitions/2"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "keithley_7001",
- "sub_section": "/packages/50/section_definitions/1"
+ "sub_section": "/packages/18/section_definitions/1"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
"name": "field_controller",
- "sub_section": "/packages/50/section_definitions/9"
+ "sub_section": "/packages/18/section_definitions/9"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
"name": "temperature_controller",
- "sub_section": "/packages/50/section_definitions/10"
+ "sub_section": "/packages/18/section_definitions/10"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
"name": "temperature_domain",
- "sub_section": "/packages/50/section_definitions/11",
+ "sub_section": "/packages/18/section_definitions/11",
"repeats": true
}
]
@@ -226302,7 +62534,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 51,
+ "m_parent_index": 19,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.eln.ikz_hall.measurement",
"section_definitions": [
@@ -226828,7 +63060,7 @@ window.nomadArtifacts = {
"name": "IVCurveMeasurement",
"description": "Representation of an IV curve measurement",
"base_sections": [
- "/packages/51/section_definitions/3"
+ "/packages/19/section_definitions/3"
],
"quantities": [
{
@@ -226931,7 +63163,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "contact_sets",
- "sub_section": "/packages/51/section_definitions/0",
+ "sub_section": "/packages/19/section_definitions/0",
"repeats": true
}
]
@@ -226943,7 +63175,7 @@ window.nomadArtifacts = {
"name": "VariableFieldMeasurement",
"description": "Representation of an variable magnetic field hall measurement",
"base_sections": [
- "/packages/51/section_definitions/3"
+ "/packages/19/section_definitions/3"
],
"quantities": [
{
@@ -227160,7 +63392,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "data",
- "sub_section": "/packages/51/section_definitions/1",
+ "sub_section": "/packages/19/section_definitions/1",
"repeats": true
}
]
@@ -227172,7 +63404,7 @@ window.nomadArtifacts = {
"name": "VariableTemperatureMeasurement",
"description": "Representation of a variable temperature hall measurement",
"base_sections": [
- "/packages/51/section_definitions/3"
+ "/packages/19/section_definitions/3"
],
"quantities": [
{
@@ -227343,7 +63575,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "data",
- "sub_section": "/packages/51/section_definitions/2",
+ "sub_section": "/packages/19/section_definitions/2",
"repeats": true
}
]
@@ -227352,7 +63584,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 52,
+ "m_parent_index": 20,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.simulation.workflow",
"section_definitions": [
@@ -227362,7 +63594,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SimulationWorkflowMethod",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
]
},
{
@@ -227371,7 +63603,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SimulationWorkflowResults",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -227381,7 +63613,7 @@ window.nomadArtifacts = {
"name": "calculation_result_ref",
"description": "Reference to calculation result. In the case of serial workflows, this corresponds\nto the final step in the simulation. For the parallel case, it refers to the original system.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -227397,7 +63629,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SimulationWorkflow",
"base_sections": [
- "/packages/54/section_definitions/3"
+ "/packages/22/section_definitions/3"
],
"sub_sections": [
{
@@ -227405,14 +63637,14 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/52/section_definitions/0"
+ "sub_section": "/packages/20/section_definitions/0"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/52/section_definitions/1"
+ "sub_section": "/packages/20/section_definitions/1"
}
]
},
@@ -227539,7 +63771,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "decomposition",
- "sub_section": "/packages/52/section_definitions/3",
+ "sub_section": "/packages/20/section_definitions/3",
"repeats": true
}
]
@@ -227550,7 +63782,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "ThermodynamicsResults",
"base_sections": [
- "/packages/52/section_definitions/1"
+ "/packages/20/section_definitions/1"
],
"quantities": [
{
@@ -227801,7 +64033,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "stability",
- "sub_section": "/packages/52/section_definitions/4",
+ "sub_section": "/packages/20/section_definitions/4",
"repeats": false
}
]
@@ -227812,7 +64044,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SinglePointResults",
"base_sections": [
- "/packages/52/section_definitions/1"
+ "/packages/20/section_definitions/1"
],
"quantities": [
{
@@ -227956,7 +64188,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SinglePointMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
],
"quantities": [
{
@@ -227979,7 +64211,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SinglePoint",
"base_sections": [
- "/packages/52/section_definitions/2"
+ "/packages/20/section_definitions/2"
],
"sub_sections": [
{
@@ -227987,14 +64219,14 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/52/section_definitions/7"
+ "sub_section": "/packages/20/section_definitions/7"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/52/section_definitions/6"
+ "sub_section": "/packages/20/section_definitions/6"
}
]
},
@@ -228004,7 +64236,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "ParallelSimulation",
"base_sections": [
- "/packages/52/section_definitions/2"
+ "/packages/20/section_definitions/2"
]
},
{
@@ -228013,7 +64245,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "SerialSimulation",
"base_sections": [
- "/packages/52/section_definitions/2"
+ "/packages/20/section_definitions/2"
]
},
{
@@ -228022,7 +64254,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimizationMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
],
"quantities": [
{
@@ -228126,7 +64358,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimizationResults",
"base_sections": [
- "/packages/52/section_definitions/1"
+ "/packages/20/section_definitions/1"
],
"quantities": [
{
@@ -228229,7 +64461,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimization",
"base_sections": [
- "/packages/52/section_definitions/10"
+ "/packages/20/section_definitions/10"
],
"sub_sections": [
{
@@ -228237,14 +64469,14 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/52/section_definitions/11"
+ "sub_section": "/packages/20/section_definitions/11"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/52/section_definitions/12"
+ "sub_section": "/packages/20/section_definitions/12"
}
]
},
@@ -228401,7 +64633,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamicsMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
],
"quantities": [
{
@@ -228521,7 +64753,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "thermostat_parameters",
- "sub_section": "/packages/52/section_definitions/14",
+ "sub_section": "/packages/20/section_definitions/14",
"repeats": false
},
{
@@ -228529,7 +64761,7 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "barostat_parameters",
- "sub_section": "/packages/52/section_definitions/15",
+ "sub_section": "/packages/20/section_definitions/15",
"repeats": false
}
]
@@ -228598,7 +64830,7 @@ window.nomadArtifacts = {
"name": "RadialDistributionFunctionValues",
"description": "Section containing information regarding the values of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/52/section_definitions/17"
+ "/packages/20/section_definitions/17"
],
"quantities": [
{
@@ -228639,7 +64871,7 @@ window.nomadArtifacts = {
"name": "EnsembleProperty",
"description": "Generic section containing information about a calculation of any static observable from a trajectory (i.e., from an ensemble average).",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -228716,7 +64948,7 @@ window.nomadArtifacts = {
"name": "RadialDistributionFunction",
"description": "Section containing information about the calculation of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/52/section_definitions/19"
+ "/packages/20/section_definitions/19"
],
"sub_sections": [
{
@@ -228724,7 +64956,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_function_values",
- "sub_section": "/packages/52/section_definitions/18",
+ "sub_section": "/packages/20/section_definitions/18",
"repeats": true
}
]
@@ -228736,7 +64968,7 @@ window.nomadArtifacts = {
"name": "TrajectoryProperty",
"description": "Generic section containing information about a calculation of any observable defined and stored at each individual frame of a trajectory.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -228856,7 +65088,7 @@ window.nomadArtifacts = {
"name": "RadiusOfGyration",
"description": "Section containing information about the calculation of radius of gyration (Rg).",
"base_sections": [
- "/packages/52/section_definitions/21"
+ "/packages/20/section_definitions/21"
],
"quantities": [
{
@@ -228978,7 +65210,7 @@ window.nomadArtifacts = {
"name": "MeanSquaredDisplacementValues",
"description": "Section containing information regarding the values of a mean squared displacements (msds).",
"base_sections": [
- "/packages/52/section_definitions/24"
+ "/packages/20/section_definitions/24"
],
"quantities": [
{
@@ -229032,7 +65264,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "diffusion_constant",
- "sub_section": "/packages/52/section_definitions/23",
+ "sub_section": "/packages/20/section_definitions/23",
"repeats": false
}
]
@@ -229044,7 +65276,7 @@ window.nomadArtifacts = {
"name": "CorrelationFunction",
"description": "Generic section containing information about a calculation of any time correlation function from a trajectory.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -229103,7 +65335,7 @@ window.nomadArtifacts = {
"name": "MeanSquaredDisplacement",
"description": "Section containing information about a calculation of any mean squared displacements (msds).",
"base_sections": [
- "/packages/52/section_definitions/26"
+ "/packages/20/section_definitions/26"
],
"sub_sections": [
{
@@ -229111,7 +65343,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "mean_squared_displacement_values",
- "sub_section": "/packages/52/section_definitions/25",
+ "sub_section": "/packages/20/section_definitions/25",
"repeats": true
}
]
@@ -229122,7 +65354,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamicsResults",
"base_sections": [
- "/packages/52/section_definitions/5"
+ "/packages/20/section_definitions/5"
],
"quantities": [
{
@@ -229170,7 +65402,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_functions",
- "sub_section": "/packages/52/section_definitions/20",
+ "sub_section": "/packages/20/section_definitions/20",
"repeats": true
},
{
@@ -229178,7 +65410,7 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "radius_of_gyration",
- "sub_section": "/packages/52/section_definitions/22",
+ "sub_section": "/packages/20/section_definitions/22",
"repeats": true
},
{
@@ -229186,7 +65418,7 @@ window.nomadArtifacts = {
"m_parent_index": 2,
"m_parent_sub_section": "sub_sections",
"name": "mean_squared_displacements",
- "sub_section": "/packages/52/section_definitions/27",
+ "sub_section": "/packages/20/section_definitions/27",
"repeats": true
}
]
@@ -229197,7 +65429,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamics",
"base_sections": [
- "/packages/52/section_definitions/10"
+ "/packages/20/section_definitions/10"
],
"sub_sections": [
{
@@ -229205,14 +65437,14 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/52/section_definitions/16"
+ "sub_section": "/packages/20/section_definitions/16"
},
{
"m_def": "nomad.metainfo.metainfo.SubSection",
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/52/section_definitions/28"
+ "sub_section": "/packages/20/section_definitions/28"
}
]
},
@@ -229222,7 +65454,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "PhononMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
],
"quantities": [
{
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+ "/packages/20/section_definitions/5"
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+ "/packages/20/section_definitions/0"
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+ "/packages/20/section_definitions/5"
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"m_parent_sub_section": "sub_sections",
"name": "strain_diagrams",
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+ "sub_section": "/packages/20/section_definitions/33",
"repeats": true
}
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+ "/packages/20/section_definitions/9"
],
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- "sub_section": "/packages/52/section_definitions/35"
+ "sub_section": "/packages/20/section_definitions/35"
}
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+ "/packages/20/section_definitions/0"
]
},
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+ "/packages/20/section_definitions/10"
],
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- "sub_section": "/packages/52/section_definitions/5"
+ "sub_section": "/packages/20/section_definitions/5"
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+ "/packages/20/section_definitions/1"
],
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"name": "GWMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
+ ],
+ "quantities": [
+ {
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+ "m_parent_index": 0,
+ "m_parent_sub_section": "quantities",
+ "name": "gw_method_ref",
+ "description": "GW methodology reference.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/20"
+ }
+ },
+ {
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+ "m_parent_index": 1,
+ "m_parent_sub_section": "quantities",
+ "name": "starting_point",
+ "description": "Starting point (XC functional or HF) used.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/13"
+ }
+ },
+ {
+ "m_def": "nomad.metainfo.metainfo.Quantity",
+ "m_parent_index": 2,
+ "m_parent_sub_section": "quantities",
+ "name": "basis_set",
+ "description": "Basis set used.",
+ "type": {
+ "type_kind": "reference",
+ "type_data": "/packages/0/section_definitions/9"
+ }
+ }
]
},
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"name": "GW",
"base_sections": [
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+ "/packages/20/section_definitions/10"
],
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- "sub_section": "/packages/52/section_definitions/39"
+ "sub_section": "/packages/20/section_definitions/39"
}
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"name": "PhotonPolarizationResults",
"base_sections": [
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+ "/packages/20/section_definitions/1"
],
"quantities": [
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"name": "PhotonPolarizationMethod",
"base_sections": [
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+ "/packages/20/section_definitions/0"
]
},
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"name": "PhotonPolarization",
"base_sections": [
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+ "/packages/20/section_definitions/9"
],
"sub_sections": [
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},
{
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- "sub_section": "/packages/52/section_definitions/42"
+ "sub_section": "/packages/20/section_definitions/42"
}
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"name": "ParticleHoleExcitationsResults",
"base_sections": [
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+ "/packages/20/section_definitions/1"
],
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"m_parent_sub_section": "sub_sections",
"name": "spectra",
- "sub_section": "/packages/52/section_definitions/42",
+ "sub_section": "/packages/20/section_definitions/42",
"repeats": true
}
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@@ -230316,7 +66583,7 @@ window.nomadArtifacts = {
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"name": "ParticleHoleExcitationsMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
]
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"name": "ParticleHoleExcitations",
"base_sections": [
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+ "/packages/20/section_definitions/10"
],
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"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/52/section_definitions/46"
+ "sub_section": "/packages/20/section_definitions/46"
},
{
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"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/52/section_definitions/45"
+ "sub_section": "/packages/20/section_definitions/45"
}
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},
@@ -230350,7 +66617,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "EquationOfStateMethod",
"base_sections": [
- "/packages/52/section_definitions/0"
+ "/packages/20/section_definitions/0"
],
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"name": "EquationOfStateResults",
"base_sections": [
- "/packages/52/section_definitions/1"
+ "/packages/20/section_definitions/1"
],
"quantities": [
{
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"m_parent_sub_section": "sub_sections",
"name": "eos_fit",
- "sub_section": "/packages/52/section_definitions/49",
+ "sub_section": "/packages/20/section_definitions/49",
"repeats": true
}
]
@@ -230535,7 +66802,7 @@ window.nomadArtifacts = {
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"name": "EquationOfState",
"base_sections": [
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+ "/packages/20/section_definitions/9"
],
"sub_sections": [
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"m_parent_sub_section": "sub_sections",
"name": "method",
- "sub_section": "/packages/52/section_definitions/48"
+ "sub_section": "/packages/20/section_definitions/48"
},
{
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"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/52/section_definitions/50"
+ "sub_section": "/packages/20/section_definitions/50"
}
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@@ -230558,7 +66825,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 53,
+ "m_parent_index": 21,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.workflow",
"section_definitions": [
@@ -231305,7 +67572,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "eos_fit",
- "sub_section": "/packages/53/section_definitions/6",
+ "sub_section": "/packages/21/section_definitions/6",
"repeats": true
}
]
@@ -231426,15 +67693,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "GeometryOptimization",
"description": "Section containing the results of a geometry_optimization workflow.",
- "extending_sections": [
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- "/packages/22/section_definitions/52",
- "/packages/24/section_definitions/24",
- "/packages/26/section_definitions/23",
- "/packages/39/section_definitions/61",
- "/packages/44/section_definitions/5",
- "/packages/18/section_definitions/11"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -232360,7 +68618,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "strain_diagrams",
- "sub_section": "/packages/53/section_definitions/11",
+ "sub_section": "/packages/21/section_definitions/11",
"repeats": true
}
]
@@ -232488,7 +68746,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "decomposition",
- "sub_section": "/packages/53/section_definitions/13",
+ "sub_section": "/packages/21/section_definitions/13",
"repeats": true
}
]
@@ -232733,7 +68991,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "stability",
- "sub_section": "/packages/53/section_definitions/14",
+ "sub_section": "/packages/21/section_definitions/14",
"repeats": false
}
]
@@ -232997,7 +69255,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "thermostat_parameters",
- "sub_section": "/packages/53/section_definitions/16",
+ "sub_section": "/packages/21/section_definitions/16",
"repeats": false
},
{
@@ -233005,7 +69263,7 @@ window.nomadArtifacts = {
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"m_parent_sub_section": "sub_sections",
"name": "barostat_parameters",
- "sub_section": "/packages/53/section_definitions/17",
+ "sub_section": "/packages/21/section_definitions/17",
"repeats": false
}
]
@@ -233022,7 +69280,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_functions",
- "sub_section": "/packages/53/section_definitions/25",
+ "sub_section": "/packages/21/section_definitions/25",
"repeats": true
},
{
@@ -233030,7 +69288,7 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "mean_squared_displacements",
- "sub_section": "/packages/53/section_definitions/30",
+ "sub_section": "/packages/21/section_definitions/30",
"repeats": true
}
]
@@ -233041,12 +69299,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "MolecularDynamics",
"description": "Section containing results of molecular dynamics workflow.",
- "extending_sections": [
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- "/packages/26/section_definitions/24",
- "/packages/35/section_definitions/10",
- "/packages/39/section_definitions/62"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -233113,7 +69365,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "integration_parameters",
- "sub_section": "/packages/53/section_definitions/18",
+ "sub_section": "/packages/21/section_definitions/18",
"repeats": false
},
{
@@ -233121,7 +69373,7 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "results",
- "sub_section": "/packages/53/section_definitions/19",
+ "sub_section": "/packages/21/section_definitions/19",
"repeats": false
}
]
@@ -233324,7 +69576,7 @@ window.nomadArtifacts = {
"name": "RadialDistributionFunctionValues",
"description": "Section containing information regarding the values of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/53/section_definitions/22"
+ "/packages/21/section_definitions/22"
],
"quantities": [
{
@@ -233365,7 +69617,7 @@ window.nomadArtifacts = {
"name": "RadialDistributionFunction",
"description": "Section containing information about the calculation of radial distribution functions (rdfs).",
"base_sections": [
- "/packages/53/section_definitions/23"
+ "/packages/21/section_definitions/23"
],
"sub_sections": [
{
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"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "radial_distribution_function_values",
- "sub_section": "/packages/53/section_definitions/24",
+ "sub_section": "/packages/21/section_definitions/24",
"repeats": true
}
]
@@ -233548,7 +69800,7 @@ window.nomadArtifacts = {
"name": "MeanSquaredDisplacementValues",
"description": "Section containing information regarding the values of a mean squared displacements (msds).",
"base_sections": [
- "/packages/53/section_definitions/26"
+ "/packages/21/section_definitions/26"
],
"quantities": [
{
@@ -233602,7 +69854,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "diffusion_constant",
- "sub_section": "/packages/53/section_definitions/28",
+ "sub_section": "/packages/21/section_definitions/28",
"repeats": false
}
]
@@ -233614,7 +69866,7 @@ window.nomadArtifacts = {
"name": "MeanSquaredDisplacement",
"description": "Section containing information about a calculation of any mean squared displacements (msds).",
"base_sections": [
- "/packages/53/section_definitions/27"
+ "/packages/21/section_definitions/27"
],
"sub_sections": [
{
@@ -233622,7 +69874,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "mean_squared_displacement_values",
- "sub_section": "/packages/53/section_definitions/29",
+ "sub_section": "/packages/21/section_definitions/29",
"repeats": true
}
]
@@ -233813,7 +70065,7 @@ window.nomadArtifacts = {
"description": "Reference to the input workflow.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/53/section_definitions/34"
+ "type_data": "/packages/21/section_definitions/34"
},
"shape": []
},
@@ -233825,7 +70077,7 @@ window.nomadArtifacts = {
"description": "Reference to the output workflow.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/53/section_definitions/34"
+ "type_data": "/packages/21/section_definitions/34"
},
"shape": []
},
@@ -233873,9 +70125,6 @@ window.nomadArtifacts = {
"m_parent_sub_section": "section_definitions",
"name": "Workflow",
"description": "Section containing the results of a workflow.",
- "extending_sections": [
- "/packages/24/section_definitions/25"
- ],
"quantities": [
{
"m_def": "nomad.metainfo.metainfo.Quantity",
@@ -233942,7 +70191,7 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -233983,7 +70232,7 @@ window.nomadArtifacts = {
"name": "run_ref",
"description": "Links the section workflow to the section run that contains the calculations.",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
@@ -234010,11 +70259,11 @@ window.nomadArtifacts = {
"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/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/53/section_definitions/34"
+ "type_data": "/packages/21/section_definitions/34"
},
"shape": [
"n_references"
@@ -234027,7 +70276,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "task",
- "sub_section": "/packages/53/section_definitions/33",
+ "sub_section": "/packages/21/section_definitions/33",
"repeats": true
},
{
@@ -234036,9 +70285,9 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "single_point",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
- "sub_section": "/packages/53/section_definitions/32",
+ "sub_section": "/packages/21/section_definitions/32",
"repeats": false
},
{
@@ -234047,9 +70296,9 @@ window.nomadArtifacts = {
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"name": "gw",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
- "sub_section": "/packages/53/section_definitions/31",
+ "sub_section": "/packages/21/section_definitions/31",
"repeats": false
},
{
@@ -234058,9 +70307,9 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "geometry_optimization",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
- "sub_section": "/packages/53/section_definitions/9",
+ "sub_section": "/packages/21/section_definitions/9",
"repeats": false
},
{
@@ -234069,9 +70318,9 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "phonon",
"categories": [
- "/packages/49/category_definitions/0"
+ "/packages/17/category_definitions/0"
],
- "sub_section": "/packages/53/section_definitions/10",
+ "sub_section": "/packages/21/section_definitions/10",
"repeats": false
},
{
@@ -234079,7 +70328,7 @@ window.nomadArtifacts = {
"m_parent_index": 5,
"m_parent_sub_section": "sub_sections",
"name": "elastic",
- "sub_section": "/packages/53/section_definitions/12",
+ "sub_section": "/packages/21/section_definitions/12",
"repeats": false
},
{
@@ -234087,7 +70336,7 @@ window.nomadArtifacts = {
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"m_parent_sub_section": "sub_sections",
"name": "molecular_dynamics",
- "sub_section": "/packages/53/section_definitions/20",
+ "sub_section": "/packages/21/section_definitions/20",
"repeats": false
},
{
@@ -234095,7 +70344,7 @@ window.nomadArtifacts = {
"m_parent_index": 7,
"m_parent_sub_section": "sub_sections",
"name": "debye_model",
- "sub_section": "/packages/53/section_definitions/8",
+ "sub_section": "/packages/21/section_definitions/8",
"repeats": false
},
{
@@ -234103,7 +70352,7 @@ window.nomadArtifacts = {
"m_parent_index": 8,
"m_parent_sub_section": "sub_sections",
"name": "equation_of_state",
- "sub_section": "/packages/53/section_definitions/7",
+ "sub_section": "/packages/21/section_definitions/7",
"repeats": false
},
{
@@ -234111,7 +70360,7 @@ window.nomadArtifacts = {
"m_parent_index": 9,
"m_parent_sub_section": "sub_sections",
"name": "nudged_elastic_band",
- "sub_section": "/packages/53/section_definitions/5",
+ "sub_section": "/packages/21/section_definitions/5",
"repeats": false
},
{
@@ -234119,7 +70368,7 @@ window.nomadArtifacts = {
"m_parent_index": 10,
"m_parent_sub_section": "sub_sections",
"name": "convex_hull",
- "sub_section": "/packages/53/section_definitions/4",
+ "sub_section": "/packages/21/section_definitions/4",
"repeats": false
},
{
@@ -234127,7 +70376,7 @@ window.nomadArtifacts = {
"m_parent_index": 11,
"m_parent_sub_section": "sub_sections",
"name": "adsorption",
- "sub_section": "/packages/53/section_definitions/3",
+ "sub_section": "/packages/21/section_definitions/3",
"repeats": false
},
{
@@ -234135,7 +70384,7 @@ window.nomadArtifacts = {
"m_parent_index": 12,
"m_parent_sub_section": "sub_sections",
"name": "magnetic_ordering",
- "sub_section": "/packages/53/section_definitions/2",
+ "sub_section": "/packages/21/section_definitions/2",
"repeats": false
},
{
@@ -234143,7 +70392,7 @@ window.nomadArtifacts = {
"m_parent_index": 13,
"m_parent_sub_section": "sub_sections",
"name": "raman",
- "sub_section": "/packages/53/section_definitions/1",
+ "sub_section": "/packages/21/section_definitions/1",
"repeats": false
},
{
@@ -234151,7 +70400,7 @@ window.nomadArtifacts = {
"m_parent_index": 14,
"m_parent_sub_section": "sub_sections",
"name": "interface",
- "sub_section": "/packages/53/section_definitions/0",
+ "sub_section": "/packages/21/section_definitions/0",
"repeats": false
},
{
@@ -234159,7 +70408,7 @@ window.nomadArtifacts = {
"m_parent_index": 15,
"m_parent_sub_section": "sub_sections",
"name": "thermodynamics",
- "sub_section": "/packages/53/section_definitions/15",
+ "sub_section": "/packages/21/section_definitions/15",
"repeats": false
}
]
@@ -234168,7 +70417,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 54,
+ "m_parent_index": 22,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.metainfo.workflow2",
"section_definitions": [
@@ -234179,7 +70428,7 @@ window.nomadArtifacts = {
"name": "Link",
"description": "Instances of Link are used to represent either a single input or single output of a Task. Using a separate section for links allows to put\nadditional information (e.g. a name) on an input or output.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -234215,7 +70464,7 @@ window.nomadArtifacts = {
"description": "A reference to the section that contains the actual input or output data.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/48/section_definitions/0"
+ "type_data": "/packages/16/section_definitions/0"
}
}
]
@@ -234227,7 +70476,7 @@ window.nomadArtifacts = {
"name": "Task",
"description": "Instances of Task are used to represent an activity that happened during workflow execution and that was acting on inputs to produce outputs.",
"base_sections": [
- "/packages/48/section_definitions/0"
+ "/packages/16/section_definitions/0"
],
"quantities": [
{
@@ -234256,7 +70505,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "inputs",
"description": "All the links to sections that represent the inputs for this task.",
- "sub_section": "/packages/54/section_definitions/0",
+ "sub_section": "/packages/22/section_definitions/0",
"repeats": true
},
{
@@ -234265,7 +70514,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "outputs",
"description": "All the links to sections that represent the outputs for this task.",
- "sub_section": "/packages/54/section_definitions/0",
+ "sub_section": "/packages/22/section_definitions/0",
"repeats": true
}
]
@@ -234274,19 +70523,10 @@ window.nomadArtifacts = {
"m_def": "nomad.metainfo.metainfo.Section",
"m_parent_index": 2,
"m_parent_sub_section": "section_definitions",
- "m_annotations": {
- "eln": [
- {
- "hide": [
- "name"
- ]
- }
- ]
- },
"name": "TaskReference",
"description": "A proxy section that can be used to compose a workflow of tasks that are contained in a different entry or workflow.",
"base_sections": [
- "/packages/54/section_definitions/1"
+ "/packages/22/section_definitions/1"
],
"quantities": [
{
@@ -234304,7 +70544,7 @@ window.nomadArtifacts = {
"description": "A reference to the task that this section is a proxy for.",
"type": {
"type_kind": "reference",
- "type_data": "/packages/54/section_definitions/1"
+ "type_data": "/packages/22/section_definitions/1"
}
}
]
@@ -234316,11 +70556,11 @@ window.nomadArtifacts = {
"name": "Workflow",
"description": "Instances of Workflow are used to represent a set of Tasks that connect input and output data objects to produce a provenance graph for those data.\n\nWorkflows themselves can be tasks. This allows to build nested workflows where some\nof the workflow tasks are workflows themselves.",
"categories": [
- "/packages/48/category_definitions/5"
+ "/packages/16/category_definitions/5"
],
"base_sections": [
- "/packages/54/section_definitions/1",
- "/packages/48/section_definitions/1"
+ "/packages/22/section_definitions/1",
+ "/packages/16/section_definitions/1"
],
"sub_sections": [
{
@@ -234329,7 +70569,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "tasks",
"description": "The tasks of this workflow as a repeating sub section. Use TaskReference if tasks cannot be contained.",
- "sub_section": "/packages/54/section_definitions/2",
+ "sub_section": "/packages/22/section_definitions/1",
"repeats": true
}
]
@@ -234338,7 +70578,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 55,
+ "m_parent_index": 23,
"m_parent_sub_section": "packages",
"name": "nomad.datamodel.optimade",
"section_definitions": [
@@ -235044,7 +71284,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "species",
- "sub_section": "/packages/55/section_definitions/0",
+ "sub_section": "/packages/23/section_definitions/0",
"repeats": true
}
]
@@ -235053,7 +71293,7 @@ window.nomadArtifacts = {
},
{
"m_def": "nomad.metainfo.metainfo.Package",
- "m_parent_index": 56,
+ "m_parent_index": 24,
"m_parent_sub_section": "packages",
"name": "nomad.metainfo.metainfo",
"section_definitions": [
@@ -235119,7 +71359,7 @@ window.nomadArtifacts = {
"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/56/section_definitions/5"
+ "type_data": "/packages/24/section_definitions/5"
},
"shape": [
"0..*"
@@ -235196,7 +71436,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "attributes",
"description": "The attributes that can further qualify property values.",
- "sub_section": "/packages/56/section_definitions/1",
+ "sub_section": "/packages/24/section_definitions/1",
"repeats": true
}
]
@@ -235208,7 +71448,7 @@ window.nomadArtifacts = {
"name": "Attribute",
"description": "Attributes can be used to qualify all properties (subsections and quantities) with simple scalar values.",
"base_sections": [
- "/packages/56/section_definitions/0"
+ "/packages/24/section_definitions/0"
],
"constraints": [
"is_primitive"
@@ -235248,7 +71488,7 @@ window.nomadArtifacts = {
"name": "Property",
"description": "A common base-class for section properties: subsections and quantities.",
"base_sections": [
- "/packages/56/section_definitions/0"
+ "/packages/24/section_definitions/0"
]
},
{
@@ -235258,7 +71498,7 @@ window.nomadArtifacts = {
"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/56/section_definitions/0"
+ "/packages/24/section_definitions/0"
],
"constraints": [
"resolved_base_sections",
@@ -235272,7 +71512,7 @@ window.nomadArtifacts = {
"name": "base_sections",
"type": {
"type_kind": "reference",
- "type_data": "/packages/56/section_definitions/3"
+ "type_data": "/packages/24/section_definitions/3"
},
"shape": [
"0..*"
@@ -235286,7 +71526,7 @@ window.nomadArtifacts = {
"name": "extending_sections",
"type": {
"type_kind": "reference",
- "type_data": "/packages/56/section_definitions/3"
+ "type_data": "/packages/24/section_definitions/3"
},
"shape": [
"0..*"
@@ -235311,7 +71551,7 @@ window.nomadArtifacts = {
"name": "inheriting_sections",
"type": {
"type_kind": "reference",
- "type_data": "/packages/56/section_definitions/3"
+ "type_data": "/packages/24/section_definitions/3"
},
"shape": [
"0..*"
@@ -235488,7 +71728,7 @@ window.nomadArtifacts = {
"m_parent_index": 0,
"m_parent_sub_section": "sub_sections",
"name": "quantities",
- "sub_section": "/packages/56/section_definitions/6",
+ "sub_section": "/packages/24/section_definitions/6",
"repeats": true
},
{
@@ -235496,7 +71736,7 @@ window.nomadArtifacts = {
"m_parent_index": 1,
"m_parent_sub_section": "sub_sections",
"name": "sub_sections",
- "sub_section": "/packages/56/section_definitions/7",
+ "sub_section": "/packages/24/section_definitions/7",
"repeats": true
},
{
@@ -235510,7 +71750,7 @@ window.nomadArtifacts = {
"inner_sections",
"sections"
],
- "sub_section": "/packages/56/section_definitions/3",
+ "sub_section": "/packages/24/section_definitions/3",
"repeats": true
}
]
@@ -235522,7 +71762,7 @@ window.nomadArtifacts = {
"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/56/section_definitions/0"
+ "/packages/24/section_definitions/0"
],
"quantities": [
{
@@ -235561,7 +71801,7 @@ window.nomadArtifacts = {
"section_defs",
"sections"
],
- "sub_section": "/packages/56/section_definitions/3",
+ "sub_section": "/packages/24/section_definitions/3",
"repeats": true
},
{
@@ -235573,7 +71813,7 @@ window.nomadArtifacts = {
"aliases": [
"category_defs"
],
- "sub_section": "/packages/56/section_definitions/5",
+ "sub_section": "/packages/24/section_definitions/5",
"repeats": true
}
]
@@ -235585,7 +71825,7 @@ window.nomadArtifacts = {
"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/56/section_definitions/0"
+ "/packages/24/section_definitions/0"
]
},
{
@@ -235595,7 +71835,7 @@ window.nomadArtifacts = {
"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/56/section_definitions/2"
+ "/packages/24/section_definitions/2"
],
"constraints": [
"dimensions",
@@ -235747,7 +71987,7 @@ window.nomadArtifacts = {
"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/56/section_definitions/2"
+ "/packages/24/section_definitions/2"
],
"constraints": [
"has_sub_section"
@@ -235766,7 +72006,7 @@ window.nomadArtifacts = {
],
"type": {
"type_kind": "reference",
- "type_data": "/packages/56/section_definitions/3"
+ "type_data": "/packages/24/section_definitions/3"
}
},
{
@@ -235809,7 +72049,7 @@ window.nomadArtifacts = {
"m_parent_sub_section": "sub_sections",
"name": "packages",
"description": "Packages in this environment.",
- "sub_section": "/packages/56/section_definitions/4",
+ "sub_section": "/packages/24/section_definitions/4",
"repeats": true
}
]
diff --git a/gui/tests/env.js b/gui/tests/env.js
index f0879bb3c89afdb3cc38777fdef3749089c373a3..2d2c83682348bd95a9a152cebca0bd80715e0507 100644
--- a/gui/tests/env.js
+++ b/gui/tests/env.js
@@ -12,6 +12,8 @@ window.nomadEnv = {
"globalLoginRequired": false,
"servicesUploadLimit": 10,
"ui": {
+ "app_base": "http://localhost:8000/fairdi/nomad/latest",
+ "north_base": "http://localhost:9000/fairdi/nomad/latest/north",
"theme": {
"title": "NOMAD"
},
diff --git a/nomad/app/main.py b/nomad/app/main.py
index 7ce53ffa7c5a8fe1cf5e92732ae747da62cdab1f..ec57e820e9500ab08a93c1b7132794c0aa11be45 100644
--- a/nomad/app/main.py
+++ b/nomad/app/main.py
@@ -121,7 +121,7 @@ async def startup_event():
GuiFiles.gui_artifacts_data = get_gui_artifacts_js()
from nomad.cli.dev import get_gui_config
- GuiFiles.gui_env_data = get_gui_config(proxy=True)
+ GuiFiles.gui_env_data = get_gui_config()
infrastructure.setup()
diff --git a/nomad/cli/admin/admin.py b/nomad/cli/admin/admin.py
index a4efd2e5d11ff312763c4914eb184fda10d65a36..3b32b1e9514e30d2c9b1acd9a432a992fbf47c7e 100644
--- a/nomad/cli/admin/admin.py
+++ b/nomad/cli/admin/admin.py
@@ -228,38 +228,6 @@ def springer_update(max_n_query, retry_time):
# similarity.ingest(input_path, batch_size, verbose)
-@ops.command(help='Configures the GUI for production based on NOMAD config.')
-def gui_config():
- import os.path
- from nomad import config
- import glob
- import shutil
-
- gui_folder = os.path.abspath(
- os.path.join(os.path.dirname(__file__), '../../app/static/gui'))
- run_gui_folder = os.path.join(gui_folder, '../.gui_configured')
-
- # copy
- shutil.rmtree(run_gui_folder, ignore_errors=True)
- shutil.copytree(gui_folder, run_gui_folder)
-
- # replace base path in all GUI files
- source_file_globs = [
- '**/*.json',
- '**/*.html',
- '**/*.js',
- '**/*.js.map',
- '**/*.css']
- for source_file_glob in source_file_globs:
- source_files = glob.glob(os.path.join(run_gui_folder, source_file_glob), recursive=True)
- for source_file in source_files:
- with open(source_file, 'rt') as f:
- file_data = f.read()
- file_data = file_data.replace('/fairdi/nomad/latest', config.services.api_base_path)
- with open(source_file, 'wt') as f:
- f.write(file_data)
-
-
@admin.group(help='Commands for upgrading to a newer NOMAD version')
def upgrade():
pass
diff --git a/nomad/cli/admin/run.py b/nomad/cli/admin/run.py
index 1768b0d3c3d126824e5c2dd6ac8deb1030e33544..68278c88e80e6fe84baeeee9e53faabb7ff3aea9 100644
--- a/nomad/cli/admin/run.py
+++ b/nomad/cli/admin/run.py
@@ -38,19 +38,62 @@ def worker():
@run.command(help='Run the nomad development app with all apis.')
-@click.option('--debug', help='Does run app in debug.', is_flag=True)
-def app(debug: bool):
- run_app(debug=debug)
+@click.option('--with-gui', help='The app will configure the gui for production and service it.', is_flag=True)
+@click.option('--host', type=str, help='Passed to uvicorn host parameter.')
+@click.option('--port', type=int, help='Passed to uvicorn host parameter.')
+@click.option('--log-config', type=str, help='Passed to uvicorn log-config parameter.')
+@click.option('--workers', type=int, help='Passed to uvicorn workers parameter.')
+def app(with_gui: bool, **kwargs):
+ run_app(with_gui=with_gui, **kwargs)
-def run_app(**kwargs):
+def run_app(with_gui: bool = False, **kwargs):
config.meta.service = 'app'
+
+ if with_gui:
+ import os.path
+ import glob
+ import shutil
+
+ gui_folder = os.path.abspath(
+ os.path.join(os.path.dirname(__file__), '../../app/static/gui'))
+ run_gui_folder = os.path.join(gui_folder, '../.gui_configured')
+
+ # copy
+ shutil.rmtree(run_gui_folder, ignore_errors=True)
+ shutil.copytree(gui_folder, run_gui_folder)
+
+ # replace base path in all GUI files
+ source_file_globs = [
+ '**/*.json',
+ '**/*.html',
+ '**/*.js',
+ '**/*.js.map',
+ '**/*.css']
+ for source_file_glob in source_file_globs:
+ source_files = glob.glob(os.path.join(run_gui_folder, source_file_glob), recursive=True)
+ for source_file in source_files:
+ with open(source_file, 'rt') as f:
+ file_data = f.read()
+ file_data = file_data.replace('/fairdi/nomad/latest', config.services.api_base_path)
+ with open(source_file, 'wt') as f:
+ f.write(file_data)
+
+ # App and gui are served from the same server, same port. Replace the base urls with
+ # relative paths
+ config.ui.app_base = f'{config.services.api_base_path.rstrip("/")}'
+ config.ui.north_base = f'{config.services.api_base_path.rstrip("/")}/north'
+
from uvicorn import Server, Config
+ from nomad.utils import get_logger
uv_config = Config(
- 'nomad.app.main:app', host='127.0.0.1',
- port=config.services.api_port, log_level='info')
+ 'nomad.app.main:app',
+ log_level='info',
+ **{k: v for k, v in kwargs.items() if v is not None})
+
server = Server(config=uv_config)
+ get_logger(__name__).info('created uvicorn server', data=uv_config.__dict__)
server.run()
diff --git a/nomad/cli/dev.py b/nomad/cli/dev.py
index d5e907aa51ce505b0d1fc41acd3e0d631113f3e7..6a03f278d3fec3980253b4eee2d92f3b83884892 100644
--- a/nomad/cli/dev.py
+++ b/nomad/cli/dev.py
@@ -205,7 +205,7 @@ def parser_metadata():
print(json.dumps(code_metadata, indent=2, sort_keys=True))
-def get_gui_config(proxy: bool = False) -> str:
+def get_gui_config() -> str:
'''Create a simplified and strippped version of the nomad.yaml contents that
is used by the GUI.
@@ -216,16 +216,9 @@ def get_gui_config(proxy: bool = False) -> str:
'''
from nomad import config
- if proxy:
- appBase = f'{config.services.api_base_path.rstrip("/")}'
- northBase = f'{config.services.api_base_path.rstrip("/")}/north'
- else:
- appBase = f'{"https" if config.services.https else "http"}://{config.services.api_host}:{config.services.api_port}{config.services.api_base_path.rstrip("/")}'
- northBase = f'{"https" if config.services.https else "http"}://{config.north.hub_host}:{config.north.hub_port}{config.services.api_base_path.rstrip("/")}/north'
-
data = {
- 'appBase': appBase,
- 'northBase': northBase,
+ 'appBase': config.ui.app_base,
+ 'northBase': config.ui.north_base,
'keycloakBase': config.keycloak.public_server_url,
'keycloakRealm': config.keycloak.realm_name,
'keycloakClientId': config.keycloak.client_id,
diff --git a/nomad/config/__init__.py b/nomad/config/__init__.py
index 4afe680eefc7425085e313d90ce9d2b5b36ee6ad..2817779111b54afcfaf6e428958d100afacf4ad5 100644
--- a/nomad/config/__init__.py
+++ b/nomad/config/__init__.py
@@ -182,6 +182,8 @@ def _check_config():
fs.north_home_external = get_external_path(fs.north_home)
ui.north.enabled = north.enabled
+ ui.app_base = f'{"https" if services.https else "http"}://{services.api_host}:{services.api_port}{services.api_base_path.rstrip("/")}'
+ ui.north_base = f'{"https" if services.https else "http"}://{north.hub_host}:{north.hub_port}{services.api_base_path.rstrip("/")}/north'
def _merge(a: Union[dict, NomadSettings], b: dict, path: List[str] = None) -> Union[dict, NomadSettings]:
diff --git a/nomad/config/models.py b/nomad/config/models.py
index d06e0776fd314ea46c26685eccb6ce9c60d4405b..7b9ba1e6292969f72bee51f08ae765c3b0c118d8 100644
--- a/nomad/config/models.py
+++ b/nomad/config/models.py
@@ -960,6 +960,8 @@ class ExampleUploads(OptionsBase):
class UI(StrictSettings):
'''Used to customize the user interface.'''
+ app_base: str = Field(None, description='This is automatically set from the nomad.yaml')
+ north_base: str = Field(None, description='This is automatically set from the nomad.yaml')
theme: Theme = Field(
Theme(**{
'title': 'NOMAD'
diff --git a/ops/kubernetes/nomad/templates/api-deployment.yaml b/ops/kubernetes/nomad/templates/api-deployment.yaml
index 3504cc803134f7fdfaf17bbabc4b1ad247207c35..95eab97180a4d8b78d2f7896efa0b7865c02eb9a 100644
--- a/ops/kubernetes/nomad/templates/api-deployment.yaml
+++ b/ops/kubernetes/nomad/templates/api-deployment.yaml
@@ -44,21 +44,6 @@ data:
[formatter_logstash]
class=nomad.utils.structlogging.LogstashFormatter
---
-apiVersion: v1
-kind: ConfigMap
-metadata:
- name: {{ include "nomad.fullname" . }}-app-run-script
- labels:
- app.kubernetes.io/name: {{ include "nomad.name" . }}-app-run-script
- helm.sh/chart: {{ include "nomad.chart" . }}
- app.kubernetes.io/instance: {{ .Release.Name }}
- app.kubernetes.io/managed-by: {{ .Release.Service }}
-data:
- run.sh: |
- #!/bin/bash
- python -m nomad.cli admin ops gui-config
- python -m uvicorn --log-config uvicorn.log.conf --workers {{ .Values.app.worker }} --host 0.0.0.0 nomad.app.main:app
----
apiVersion: apps/v1
kind: Deployment
metadata:
@@ -95,9 +80,6 @@ spec:
- mountPath: /app/uvicorn.log.conf
name: uvicorn-log-conf
subPath: uvicorn.log.conf
- - mountPath: /app/run.sh
- name: app-run-script
- subPath: run.sh
- mountPath: /app/.volumes/fs/public
name: public-volume
- mountPath: /app/.volumes/fs/staging
@@ -160,7 +142,7 @@ spec:
name: {{ .Values.north.hubServiceApiTokenSecret }}
key: token
{{ end }}
- command: ["/bin/sh", "run.sh"]
+ command: ["/bin/sh", "run.sh", "--log-config", "uvicorn.log.conf", "--workers", "{{ .Values.app.worker }}"]
livenessProbe:
httpGet:
path: "{{ .Values.proxy.external.path }}/alive"
diff --git a/scripts/generate_all_artifacts.sh b/scripts/generate_all_artifacts.sh
index d4f08b8e3a0485dce3a093aaadba641b2812ae8b..cab8d8904b38d8b6ce4f56a9b7bcdee06a0cd3d7 100755
--- a/scripts/generate_all_artifacts.sh
+++ b/scripts/generate_all_artifacts.sh
@@ -8,6 +8,6 @@ project_dir=$(dirname $(dirname $(realpath $0)))
cd $project_dir/scripts
./generate_docs_artifacts.sh
-./generate_gui_artifacts.sh
+./generate_gui_test_artifacts.sh
./generate_example_uploads.sh
diff --git a/scripts/generate_gui_artifacts.sh b/scripts/generate_gui_artifacts.sh
deleted file mode 100755
index 8317879a363813a219fef2f5c4f9b8c3a088a051..0000000000000000000000000000000000000000
--- a/scripts/generate_gui_artifacts.sh
+++ /dev/null
@@ -1,14 +0,0 @@
-#!/bin/sh
-
-set -e
-
-working_dir=$(pwd)
-project_dir=$(dirname $(dirname $(realpath $0)))
-
-cd $project_dir
-
-python -m nomad.cli dev gui-artifacts > gui/public/artifacts.js
-python -m nomad.cli dev gui-config > gui/public/env.js
-
-NOMAD_CONFIG=gui/tests/nomad.yaml python -m nomad.cli dev gui-config > gui/tests/env.js
-NOMAD_CONFIG=gui/tests/nomad.yaml python -m nomad.cli dev gui-artifacts > gui/tests/artifacts.js
diff --git a/scripts/generate_gui_config.sh b/scripts/generate_gui_config.sh
deleted file mode 100755
index 21bc8c6194793aa0d6cad0eebbbe510f5fccaf23..0000000000000000000000000000000000000000
--- a/scripts/generate_gui_config.sh
+++ /dev/null
@@ -1,10 +0,0 @@
-#!/bin/sh
-
-set -e
-
-working_dir=$(pwd)
-project_dir=$(dirname $(dirname $(realpath $0)))
-
-cd $project_dir
-
-python -m nomad.cli dev gui-config > gui/public/env.js
diff --git a/scripts/run.sh b/scripts/run.sh
index a4edf21a661d8b114855bba76a8d4af8a32d40c1..d2715b6e7352fa4f829644a07b9d268a3a32f7ef 100755
--- a/scripts/run.sh
+++ b/scripts/run.sh
@@ -1,4 +1,3 @@
#!/bin/bash
-python -m nomad.cli admin ops gui-config
-python -m uvicorn --host 0.0.0.0 nomad.app.main:app
+python -m nomad.cli admin run app --with-gui --host 0.0.0.0 $@