Commit 95a23a71 authored by Franz Knuth's avatar Franz Knuth
Browse files

fhi-aims: metadata for handling dos

parent c8378576
......@@ -486,6 +486,17 @@
"fhi_aims_controlInOut_method",
"settings_XC_functional"
]
}, {
"description": "Density of states (DOS) energies",
"dtypeStr": "f",
"name": "fhi_aims_dos_energies",
"shape": [
"fhi_aims_n_dos_values"
],
"superNames": [
"fhi_aims_section_dos"
],
"units": "J"
}, {
"description": "-",
"dtypeStr": "f",
......@@ -496,6 +507,17 @@
"section_dos"
],
"units": "J"
}, {
"description": "Reference to the single configuration calculation where the dos belongs to",
"dtypeStr": "r",
"name": "fhi_aims_dos_to_single_configuration_ref",
"referencedSections": [
"section_single_configuration_calculation"
],
"shape": [],
"superNames": [
"fhi_aims_section_dos"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -505,6 +527,17 @@
"superNames": [
"section_dos"
]
}, {
"description": "Density of states (DOS) values",
"dtypeStr": "f",
"name": "fhi_aims_dos_values",
"shape": [
"max_spin_channel",
"fhi_aims_n_dos_values"
],
"superNames": [
"fhi_aims_section_dos"
]
}, {
"description": "Single eigenvalue of scaled ZORA",
"dtypeStr": "f",
......@@ -708,6 +741,15 @@
"superNames": [
"section_single_configuration_calculation"
]
}, {
"description": "number of energy values for the density of states (DOS)",
"dtypeStr": "i",
"kindStr": "type_dimension",
"name": "fhi_aims_n_dos_values",
"shape": [],
"superNames": [
"fhi_aims_section_dos"
]
}, {
"description": "-",
"dtypeStr": "C",
......@@ -791,6 +833,14 @@
"time_info",
"section_scf_iteration"
]
}, {
"description": "Section collecting the information on a density of states (DOS) evaluation. We need this extra section since we have to ensure that the parsed dos belongs to the last relaxation/MD step. We know this for sure only if section_run is closed. Therefore, this section belongs to section_run.",
"kindStr": "type_section",
"name": "fhi_aims_section_dos",
"repeats": true,
"superNames": [
"section_run"
]
}, {
"description": "section for full list of eigenvalues for different spin and kpoints of scaled ZORA",
"kindStr": "type_section",
......
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