Commit aaf17e64 authored by Chibani, Wael (wlc)'s avatar Chibani, Wael (wlc)
Browse files

Meta data for the Tkatchenko-Scheffler van der Waals parsing

parent db4099c8
......@@ -1146,6 +1146,60 @@
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_vdW_TS",
"repeats": true,
"superNames": [
"fhi_aims_section_controlInOut_atom_species"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_atom_type_vdW",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_hirschfeld_charge",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_free_atom_volume",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_hirschfeld_volume",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_vdW_energy_corr_TS",
"repeats": true,
"shape": [],
"superNames": [
"fhi_aims_section_vdW_TS"
],
"units": "J"
}, {
"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",
......
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