Commit 1ca70fbf authored by Franz Knuth's avatar Franz Knuth
Browse files

common: atom and species projected dos need additional dimension:

number_of_atoms and number_of species, respectively
parent 0a0b64bc
...@@ -139,12 +139,26 @@ ...@@ -139,12 +139,26 @@
"superNames": [ "superNames": [
"section_atom_projected_dos" "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", "description": "Atom projected density of states (DOS) values, summed up over all l",
"dtypeStr": "f", "dtypeStr": "f",
"name": "atom_projected_dos_values_total", "name": "atom_projected_dos_values_total",
"shape": [ "shape": [
"max_spin_channel", "max_spin_channel",
"number_of_atoms",
"n_atom_projected_dos_values" "n_atom_projected_dos_values"
], ],
"superNames": [ "superNames": [
...@@ -1884,6 +1898,15 @@ ...@@ -1884,6 +1898,15 @@
"superNames": [ "superNames": [
"section_molecule_interaction" "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.", "description": "Number of atoms in the system described by this topology.",
"dtypeStr": "i", "dtypeStr": "i",
...@@ -2633,13 +2656,24 @@ ...@@ -2633,13 +2656,24 @@
"superNames": [ "superNames": [
"section_species_projected_dos" "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", "description": "Species projected density of states (DOS) values, divided into contributions from lm",
"dtypeStr": "f", "dtypeStr": "f",
"name": "species_projected_dos_values_lm", "name": "species_projected_dos_values_lm",
"shape": [ "shape": [
"max_spin_channel",
"number_of_lm_species_projected_dos", "number_of_lm_species_projected_dos",
"max_spin_channel",
"number_of_species",
"n_species_projected_dos_values" "n_species_projected_dos_values"
], ],
"superNames": [ "superNames": [
...@@ -2651,6 +2685,7 @@ ...@@ -2651,6 +2685,7 @@
"name": "species_projected_dos_values_total", "name": "species_projected_dos_values_total",
"shape": [ "shape": [
"max_spin_channel", "max_spin_channel",
"number_of_species",
"n_species_projected_dos_values" "n_species_projected_dos_values"
], ],
"superNames": [ "superNames": [
......
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