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 @@
"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": [
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment