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Commit 83433c7f authored by Franz Knuth's avatar Franz Knuth
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common: assigned right section (section_scf_iteration) to... 

common: assigned right section (section_scf_iteration) to energy_total_T0_per_atom_scf_iteratsection_scf_iterationion
fhi_aims: added more metadata for the parser
parent 20facdad
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meta_info/nomad_meta_info/common.nomadmetainfo.json
View file @ 83433c7f
......@@ -695,7 +695,7 @@
"shape": [],
"superNames": [
"energy_total_potential_per_atom",
"section_single_configuration_calculation"
"section_scf_iteration"
],
"units": "J"
}, {
......
meta_info/nomad_meta_info/fhi_aims.nomadmetainfo.json
View file @ 83433c7f
......@@ -7,6 +7,184 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_charge",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_hse_unit",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlIn_k1",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlIn_k2",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlIn_k3",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlIn_k_grid",
"shape": [
3
],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlIn_occupation_order",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_occupation_type",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_occupation_width",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_override_relativity",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_relativistic_threshold",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_relativistic_zora",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_relativistic",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_sc_accuracy_eev",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_sc_accuracy_etot",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_sc_accuracy_forces",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_sc_accuracy_rho",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_sc_accuracy_stress",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "i",
"name": "fhi_aims_controlIn_sc_iter_limit",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_spin",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "f",
"name": "fhi_aims_controlIn_xc_omega",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "-",
"dtypeStr": "C",
"name": "fhi_aims_controlIn_xc",
"shape": [],
"superNames": [
"fhi_aims_section_controlIn"
]
}, {
"description": "Single eigenvalue",
"dtypeStr": "f",
"name": "fhi_aims_eigenvalue_eigenvalue",
......@@ -15,6 +193,30 @@
"fhi_aims_section_eigenvalues_list"
],
"units": "J"
}, {
"description": "Component 1 of kpoints on which the eigenvalues were evaluated",
"dtypeStr": "f",
"name": "fhi_aims_eigenvalue_kpoint1",
"shape": [],
"superNames": [
"fhi_aims_section_eigenvalues_spin"
]
}, {
"description": "Component 2 of kpoints on which the eigenvalues were evaluated",
"dtypeStr": "f",
"name": "fhi_aims_eigenvalue_kpoint2",
"shape": [],
"superNames": [
"fhi_aims_section_eigenvalues_spin"
]
}, {
"description": "Component 3 of kpoints on which the eigenvalues were evaluated",
"dtypeStr": "f",
"name": "fhi_aims_eigenvalue_kpoint3",
"shape": [],
"superNames": [
"fhi_aims_section_eigenvalues_spin"
]
}, {
"description": "Occupation of single eigenfunction",
"dtypeStr": "f",
......@@ -24,13 +226,13 @@
"fhi_aims_section_eigenvalues_list"
]
}, {
"description": "Component of the correlation (C) energy at the LDA level calculated with the self-consistent density of the target functional.",
"description": "Component of the correlation (C) energy at the LDA level calculated with the self consistent density of the target functional.",
"dtypeStr": "f",
"name": "fhi_aims_energy_C_LDA",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_C"
"energy_type_C",
"section_single_configuration_calculation"
],
"units": "J"
}, {
......@@ -45,21 +247,24 @@
],
"units": "J"
}, {
"description": "Component of the exchange (X) energy at the LDA level calculated with the self consistent density of the target functional.",
"description": "Exact exchange energy (not scaled) during the scf iterations",
"dtypeStr": "f",
"name": "fhi_aims_energy_X_LDA",
"name": "fhi_aims_energy_hartree_fock_X_scf_iteration",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_X"
"energy_type_X",
"section_scf_iteration"
],
"units": "J"
}, {
"description": "Component of the exchange correlation (XC) energy at the LDA level calculated with the self consistent density of the target functional.",
"description": "Component of the exchange (X) energy at the LDA level calculated with the self consistent density of the target functional.",
"dtypeStr": "f",
"name": "fhi_aims_energy_XC_LDA",
"name": "fhi_aims_energy_X_LDA",
"shape": [],
"superNames": [
"energy_type_XC"
"energy_type_X",
"section_single_configuration_calculation"
],
"units": "J"
}, {
......@@ -139,9 +344,44 @@
}, {
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_controlIn",
"superNames": [
"section_run"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_controlOut",
"superNames": [
"section_run"
]
}, {
"description": "section for full list of k-points for different spin and kpoints",
"kindStr": "type_section",
"name": "fhi_aims_section_eigenvalues_group",
"superNames": [
"section_scf_iteration"
]
}, {
"description": "section for one list of eigenvalues at specific kpoint and spin",
"kindStr": "type_section",
"name": "fhi_aims_section_eigenvalues_list",
"superNames": [
"section_eigenvalues"
"fhi_aims_section_eigenvalues_spin"
]
}, {
"description": "section for one spin orientation",
"kindStr": "type_section",
"name": "fhi_aims_section_eigenvalues_spin",
"superNames": [
"fhi_aims_section_eigenvalues_group"
]
}, {
"description": "-",
"kindStr": "type_section",
"name": "fhi_aims_section_geometryIn",
"superNames": [
"section_run"
]
}, {
"description": "-",
......
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