Commit 98c6ffff authored by Franz Knuth's avatar Franz Knuth
Browse files

common + fhi_aims: added metadata for DOS

parent bcdba70b
......@@ -121,9 +121,9 @@
"section_atom_type"
]
}, {
"description": "Name (label) of the atom type.",
"description": "Charge of the atom type in au.",
"dtypeStr": "C",
"name": "atom_type_name",
"name": "atom_type_charge",
"shape": [],
"superNames": [
"section_atom_type"
......@@ -137,9 +137,9 @@
"section_atom_type"
]
}, {
"description": "Charge of the atom type in au.",
"description": "Name (label) of the atom type.",
"dtypeStr": "C",
"name": "atom_type_charge",
"name": "atom_type_name",
"shape": [],
"superNames": [
"section_atom_type"
......@@ -463,6 +463,28 @@
"superNames": [
"section_constraint"
]
}, {
"description": "Density of states (DOS) energies",
"dtypeStr": "f",
"name": "dos_energies",
"shape": [
"n_dos_values"
],
"superNames": [
"section_dos"
],
"units": "J"
}, {
"description": "Density of states (DOS) values",
"dtypeStr": "f",
"name": "dos_values",
"shape": [
"max_spin_channel",
"n_dos_values"
],
"superNames": [
"section_dos"
]
}, {
"description": "Values of the eigenvalues",
"dtypeStr": "f",
......@@ -2060,6 +2082,14 @@
"section_topology",
"settings_constraint"
]
}, {
"description": "Section collecting the information on a density of states (DOS) evaluation",
"kindStr": "type_section",
"name": "section_dos",
"repeats": true,
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "groups eigenvalues of different spins",
"kindStr": "type_section",
......
......@@ -486,6 +486,25 @@
"fhi_aims_controlInOut_method",
"settings_XC_functional"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_dos_energy",
"repeats": false,
"shape": [],
"superNames": [
"section_dos"
],
"units": "J"
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_dos_value_string",
"repeats": false,
"shape": [],
"superNames": [
"section_dos"
]
}, {
"description": "Single eigenvalue of scaled ZORA",
"dtypeStr": "f",
......
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