From dc8d43d52a88a349a8eed3bbbd0dae92495df4bf Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Tue, 4 Jul 2017 15:07:24 +0200
Subject: [PATCH] metadata for volumetric data. This allows storing 3d arrays
(densities, potentials, ...)
---
.../nomad_meta_info/public.nomadmetainfo.json | 86 +++++++++++++++++++
1 file changed, 86 insertions(+)
diff --git a/meta_info/nomad_meta_info/public.nomadmetainfo.json b/meta_info/nomad_meta_info/public.nomadmetainfo.json
index 180fb21..076eddf 100644
--- a/meta_info/nomad_meta_info/public.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/public.nomadmetainfo.json
@@ -2949,6 +2949,12 @@
"superNames": [
"section_frame_sequence"
]
+ }, {
+ "description": "Section defining a set of volumetric data on a uniform real-space\ngrid.\n\nTo store an array (e.g. a density or a potential), define:\n * three grid point displacement vectors (\"displacements\")\n * number of grid points along each axis (\"nx\", \"ny\" and \"nz\")\n * the origin of the coordinate system, i.e. coordinates of the first grid\n point (\"origin\")\n * how many spatial functions are represented, e.g., two for a\n normal spin-polarized density (\"multiplicity\")\n * the values for each grid point (\"values\")\n * the unit that applies to each value (\"units\")\n * the kind of array represented by the volumetric data (\"kind\").\n\nAllowed kinds are (please add new kinds as necessary): \"density\",\n\"potential_hartree\" and \"potential_effective\". Densities and\npotentials that are spin-polarized should have multiplicity two.\nRules for more complex spins are to be decided when necessary.",
+ "kindStr": "type_section",
+ "name": "section_volumetric_data",
+ "shape": [],
+ "superNames": []
}, {
"description": "Section containing one of the exchange-correlation (XC) functionals for the present section_method that are combined to form the XC_functional.",
"kindStr": "type_section",
@@ -4164,6 +4170,86 @@
"section_thermodynamical_properties"
],
"units": "J"
+ }, {
+ "description": "displacement vectors between grid points along each axis; same indexing rules as lattice_vectors. In many cases, displacements and number of points are related to lattice_vectors through: [displacement] * [number of points + N] = [lattice_vector],where N is 1 for periodic directions and 0 for non-periodic ones",
+ "dtypeStr": "f",
+ "name": "volumetric_data_displacements",
+ "shape": [
+ 3,
+ 3
+ ],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "The kind of function, e.g. density, potential_hartree, potential_effective",
+ "dtypeStr": "C",
+ "name": "volumetric_data_kind",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "number of functions stored",
+ "dtypeStr": "i",
+ "name": "volumetric_data_multiplicity",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "number of points along x axis",
+ "dtypeStr": "i",
+ "name": "volumetric_data_nx",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "number of points along y axis",
+ "dtypeStr": "i",
+ "name": "volumetric_data_ny",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "number of points along z axis",
+ "dtypeStr": "i",
+ "name": "volumetric_data_nz",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "location of the first grid point; same coordinate system as atom_positions when applicable.",
+ "dtypeStr": "f",
+ "name": "volumetric_data_origin",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "This is the unit of the values stored in volumetric_data_values",
+ "dtypeStr": "C",
+ "name": "volumetric_data_units",
+ "shape": [],
+ "superNames": [
+ "section_volumetric_data"
+ ]
+ }, {
+ "description": "Array of shape (multiplicity, nx, ny, nz) containing the values",
+ "dtypeStr": "f",
+ "name": "volumetric_data_values",
+ "shape": [
+ "volumetric_data_multiplicity",
+ "volumetric_data_nx",
+ "volumetric_data_ny",
+ "volumetric_data_nz"
+ ],
+ "superNames": [
+ "section_volumetric_data"
+ ]
}, {
"derived": true,
"description": "This value describes a DFT exchange-correlation (XC) functional used for evaluating the energy value stored in energy_XC_functional and related quantities (e.g., forces).\n\nIt is a unique short name obtained by combining the data stored in section_XC_functionals, more specifically by combining different XC_functional_name as described in the [XC_functional wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional).",
--
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