From 1ca70fbff44c78e95deac72e38413539c817486e Mon Sep 17 00:00:00 2001
From: Franz Knuth <knuth@fhi-berlin.mpg.de>
Date: Fri, 12 Feb 2016 12:09:59 +0100
Subject: [PATCH] common: atom and species projected dos need additional
dimension: number_of_atoms and number_of species, respectively
---
.../nomad_meta_info/common.nomadmetainfo.json | 37 ++++++++++++++++++-
1 file changed, 36 insertions(+), 1 deletion(-)
diff --git a/meta_info/nomad_meta_info/common.nomadmetainfo.json b/meta_info/nomad_meta_info/common.nomadmetainfo.json
index cf34607..8657dd2 100644
--- a/meta_info/nomad_meta_info/common.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/common.nomadmetainfo.json
@@ -139,12 +139,26 @@
"superNames": [
"section_atom_projected_dos"
]
+ }, {
+ "description": "Atom projected density of states (DOS) values, divided into contributions from lm",
+ "dtypeStr": "f",
+ "name": "atom_projected_dos_values_lm",
+ "shape": [
+ "number_of_lm_atom_projected_dos",
+ "max_spin_channel",
+ "number_of_atoms",
+ "n_atom_projected_dos_values"
+ ],
+ "superNames": [
+ "section_atom_projected_dos"
+ ]
}, {
"description": "Atom projected density of states (DOS) values, summed up over all l",
"dtypeStr": "f",
"name": "atom_projected_dos_values_total",
"shape": [
"max_spin_channel",
+ "number_of_atoms",
"n_atom_projected_dos_values"
],
"superNames": [
@@ -1884,6 +1898,15 @@
"superNames": [
"section_molecule_interaction"
]
+ }, {
+ "description": "number of species for the species projected density of states (DOS)",
+ "dtypeStr": "i",
+ "kindStr": "type_dimension",
+ "name": "number_of_species",
+ "shape": [],
+ "superNames": [
+ "section_species_projected_dos"
+ ]
}, {
"description": "Number of atoms in the system described by this topology.",
"dtypeStr": "i",
@@ -2633,13 +2656,24 @@
"superNames": [
"section_species_projected_dos"
]
+ }, {
+ "description": "Species labels for the species projected density of states (DOS)",
+ "dtypeStr": "C",
+ "name": "species_projected_dos_species_label",
+ "shape": [
+ "number_of_species"
+ ],
+ "superNames": [
+ "section_species_projected_dos"
+ ]
}, {
"description": "Species projected density of states (DOS) values, divided into contributions from lm",
"dtypeStr": "f",
"name": "species_projected_dos_values_lm",
"shape": [
- "max_spin_channel",
"number_of_lm_species_projected_dos",
+ "max_spin_channel",
+ "number_of_species",
"n_species_projected_dos_values"
],
"superNames": [
@@ -2651,6 +2685,7 @@
"name": "species_projected_dos_values_total",
"shape": [
"max_spin_channel",
+ "number_of_species",
"n_species_projected_dos_values"
],
"superNames": [
--
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