fix up exciting changes

parent a81d71f6
......@@ -3,8 +3,6 @@
"description": "meta info used by the exciting parser, all names are expected to start with exciting",
"dependencies": [ {
"relativePath": "common.nomadmetainfo.json"
}, {
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
"description": "Forces acting on the atoms.",
......@@ -22,7 +20,7 @@
},{
"description": "IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces",
"name": "x_exciting_atom_ibs_forces",
"shape": ["x_exciting_number_of_atoms",3],
"superNames": [
"section_single_configuration_calculation"
......@@ -56,7 +54,7 @@
},{
"description": "HF correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces",
"name": "x_exciting_atom_hf_forces",
"shape": ["x_exciting_number_of_atoms",3],
"superNames": [
"section_single_configuration_calculation"
......@@ -65,7 +63,7 @@
},{
"description": "x-component of the IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces_x",
"name": "x_exciting_atom_ibs_forces_x",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -73,7 +71,7 @@
}, {
"description": "y-component of the IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces_y",
"name": "x_exciting_atom_ibs_forces_y",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -81,7 +79,7 @@
}, {
"description": "z-component of the IBS correction to the Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_IBS_forces_z",
"name": "x_exciting_atom_ibs_forces_z",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -113,7 +111,7 @@
}, {
"description": "x-component of the HF Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces_x",
"name": "x_exciting_atom_hf_forces_x",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -121,7 +119,7 @@
}, {
"description": "y-component of the HF Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces_y",
"name": "x_exciting_atom_hf_forces_y",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -129,7 +127,7 @@
}, {
"description": "z-component of the HF Force acting on the atoms.",
"dtypeStr": "f",
"name": "x_exciting_atom_HF_forces_z",
"name": "x_exciting_atom_hf_forces_z",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -626,7 +624,7 @@
}, {
"description": "number to identify the atoms of a species on which a magnetic field is applied",
"dtypeStr": "C",
"name": "x_exciting_MT_external_magnetic_field_atom_number",
"name": "x_exciting_mt_external_magnetic_field_atom_number",
"repeats": true,
"shape": [],
"superNames": [
......@@ -728,7 +726,7 @@
}, {
"description": "x component of the magnetic field",
"dtypeStr": "f",
"name": "x_exciting_MT_external_magnetic_field_x",
"name": "x_exciting_mt_external_magnetic_field_x",
"repeats": true,
"shape": [],
"superNames": [
......@@ -737,7 +735,7 @@
}, {
"description": "y component of the magnetic field",
"dtypeStr": "f",
"name": "x_exciting_MT_external_magnetic_field_y",
"name": "x_exciting_mt_external_magnetic_field_y",
"repeats": true,
"shape": [],
"superNames": [
......@@ -746,7 +744,7 @@
}, {
"description": "z component of the magnetic field",
"dtypeStr": "f",
"name": "x_exciting_MT_external_magnetic_field_z",
"name": "x_exciting_mt_external_magnetic_field_z",
"repeats": true,
"shape": [],
"superNames": [
......@@ -923,7 +921,7 @@
}, {
"description": "exciting IBS force convergence",
"dtypeStr": "f",
"name": "x_exciting_IBS_force_convergence_scf_iteration",
"name": "x_exciting_ibs_force_convergence_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
......@@ -1082,7 +1080,8 @@
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
],
"units": "J"
}, {
......@@ -1092,7 +1091,8 @@
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
],
"units": "J"
}, {
......@@ -1102,7 +1102,8 @@
"repeats": false,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
],
"units": "J"
}, {
......@@ -1112,7 +1113,8 @@
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
]
}, {
"description": "Specifies the threshold for the x_exciting_effective_potential_convergence between two subsequent self-consistent field (SCF) iterations.",
......@@ -1121,7 +1123,8 @@
"repeats": false,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
]
}, {
"description": "Convergence tolerance for forces (not including IBS contribution) during the SCF run.",
......@@ -1130,7 +1133,8 @@
"repeats": true,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
]
}, {
"description": "Convergence tolerance for forces (not including IBS contribution) during the SCF run",
......@@ -1139,7 +1143,8 @@
"repeats": false,
"shape": [],
"superNames": [
"settings_scf"
"settings_scf",
"section_method"
]
}, {
"description": "The number of atoms in the unit cell",
......@@ -1278,7 +1283,7 @@
3
],
"superNames": [
"configuration_core"
"configuration_core", "section_system"
],
"units": "m"
}, {
......@@ -1323,7 +1328,7 @@
}, {
"description": "Total charge in muffin-tins",
"dtypeStr": "f",
"name": "x_exciting_total_MT_charge_scf_iteration",
"name": "x_exciting_total_mt_charge_scf_iteration",
"shape": [],
"superNames": [
"section_scf_iteration"
......@@ -1332,7 +1337,7 @@
}, {
"description": "Total charge in muffin-tins",
"dtypeStr": "f",
"name": "x_exciting_total_MT_charge",
"name": "x_exciting_total_mt_charge",
"shape": [],
"superNames": [
"section_single_configuration_calculation"
......@@ -1414,7 +1419,8 @@
"repeats": false,
"shape": [],
"superNames": [
"settings_XC"
"settings_xc",
"section_method"
]
}, {
"description": "Number of empty states used in the calculation of the response function.",
......@@ -1462,7 +1468,7 @@
"section_method"
]
}, {
"description": "Exchange-correlation functional of the ground-state calculation. See XC_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
"description": "Exchange-correlation functional of the ground-state calculation. See xc_functional list at https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional",
"dtypeStr": "C",
"name": "x_exciting_xs_starting_point",
"shape": [],
......@@ -1851,7 +1857,7 @@
}, {
"description": "XC potential",
"dtypeStr": "f",
"name": "x_exciting_XC_potential_scf_iteration",
"name": "x_exciting_xc_potential_scf_iteration",
"shape": [],
"superNames": [
"energy_component",
......@@ -1870,7 +1876,7 @@
}, {
"description": "If the anomalous Hall conductivity term is included in the calculation of the dielectric tensor [see PRB 86, 125139 (2012)].",
"dtypeStr": "b",
"name": "x_exciting_xs_tddft_anomalous_Hall_conductivity",
"name": "x_exciting_xs_tddft_anomalous_hall_conductivity",
"repeats": false,
"shape": [],
"superNames": [
......@@ -2090,7 +2096,7 @@
}, {
"description": "XC potential final",
"dtypeStr": "f",
"name": "x_exciting_XC_potential",
"name": "x_exciting_xc_potential",
"shape": [],
"superNames": [
"energy_component",
......
......@@ -233,6 +233,7 @@ x_exciting_MT_external_magnetic_field_x -> x_exciting_mt_external_magnetic_field
x_exciting_XC_potential_scf_iteration -> x_exciting_xc_potential_scf_iteration
x_exciting_total_MT_charge -> x_exciting_total_mt_charge
x_exciting_total_MT_charge_scf_iteration -> x_exciting_total_mt_charge_scf_iteration
x_exciting_xs_tddft_anomalous_Hall_conductivity -> x_exciting_xs_tddft_anomalous_hall_conductivity
x_fleur_section_XC -> x_fleur_section_xc
x_fleur_system_nameIn -> x_fleur_system_namein
x_fleur_atomic_number_Z -> x_fleur_atomic_number_z
......
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