From d3c3b9e9072d6914c47d1ff5bb2d2beac324d0c6 Mon Sep 17 00:00:00 2001
From: Micael Oliveira <micael.oliveira@mpsd.mpg.de>
Date: Mon, 23 Jan 2017 10:00:30 +0100
Subject: [PATCH] Added number_of_symmetry_operations,
reduced_symmetry_matrices, reduced_symmetry_translations, and
time_reversal_symmetry.
---
.../nomad_meta_info/public.nomadmetainfo.json | 43 +++++++++++++++++++
1 file changed, 43 insertions(+)
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index 8659001..c6177e2 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -2123,6 +2123,15 @@
"superNames": [
"section_method"
]
+ }, {
+ "description": "Gives the number of symmetry operations.",
+ "dtypeStr": "i",
+ "kindStr": "type_dimension",
+ "name": "number_of_symmetry_operations",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Gives the number of temperature frames (frame_sequence_temperature) used in the section_frame_sequence. A sequence is a trajectory, which can have number_of_frames_in_sequence each representing one section_single_configuration_calculation section.",
"dtypeStr": "i",
@@ -2342,6 +2351,31 @@
"superNames": [
"program_info"
]
+ }, {
+ "description": "The transformation matrix in reduced coordinates and real space for each symmetry operation. For periodic crystals, these can be expressed purely in integers, but for arbitrary point groups, this is not possible.",
+ "dtypeStr": "f",
+ "name": "reduced_symmetry_matrices",
+ "repeats": false,
+ "shape": [
+ "number_of_symmetry_operations",
+ 3,
+ 3
+ ],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "The translation vector in reduced coordinates (without a factor of $2\pi$ ) for each symmetry operation.",
+ "dtypeStr": "f",
+ "name": "reduced_symmetry_translations",
+ "repeats": false,
+ "shape": [
+ "number_of_symmetry_operations",
+ 3
+ ],
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Describes the relativistic treatment used for the calculation of the final energy and related quantities. If skipped or empty, no relativistic treatment is applied.\n\nThe following relativistic treatments are available:\n\n| String | Description |\n| ------------------------------ | --------------------------------- |\n| `\"\"` | No special treatment |\n| `\"pseudo_scalar_relativistic\"` | Scalar relativistic corrections through pseudo potential fitting |\n| `\"scalar_relativistic\"` | Scalar relativistic corrections |\n| `\"atomic_ZORA\"` | Scalar Zeroth-Order Regular Approximation to the Dirac equation, scaled using on-site free-atom potentials, as described in: *J.H. van Lenthe et al.*, Chem. Phys. Lett. **328**, 107 (2000) DOI: [10.1016/S0009-2614(00)00832-0](https://dx.doi.org/10.1016/S0009-2614(00)00832-0). |\n| `\"scaled_ZORA\"` | Scaled version of scalar Zeroth-Order Regular Approximation to the Dirac equation, as explained in: *E. van Lenthe et al.*, J. Chem. Phys. **101**, 9783 (1994) DOI: [10.1063/1.467943](https://dx.doi.org/10.1063/1.467943). |\n| `\"4_component_relativistic\"` | Full 4 component Dirac equation",
"dtypeStr": "C",
@@ -3496,6 +3530,15 @@
"superNames": [
"accessory_info"
]
+ }, {
+ "description": "Is time-reversal symmetry present?",
+ "kindStr": "b",
+ "name": "time_reversal_symmetry",
+ "repeats": false,
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
}, {
"description": "Stores the end time of the run on CPU 1.",
"dtypeStr": "f",
--
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