fix up exciting changes

parent a81d71f6
......@@ -1765,6 +1765,293 @@
"s/metainfo/XC-functional"],
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"x_exciting_xs_tddft_analytic_continuation",
"meta_type":"type-value",
"meta_description":[
"Analytic continuation for the calculation of the Kohn-Sham response ",
"function"],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_tddft_analytic_continuation_number_of_intervals",
"meta_type":"type-value",
"meta_description":[
"Number of energy intervals (on imaginary axis) for analytic ",
"continuation."],
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"x_exciting_xs_tddft_anomalous_hall_conductivity",
"meta_type":"type-value",
"meta_description":[
"If the anomalous Hall conductivity term is included in the calculation of the ",
"dielectric tensor [see PRB 86, 125139 (2012)]."],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_tddft_anti_resonant_dielectric",
"meta_type":"type-value",
"meta_description":[
"If the anti-resonant part is considered for the calculation of the dielectric ",
"function"],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_tddft_anti_resonant_xc_kernel",
"meta_type":"type-value",
"meta_description":[
"If the anti-resonant part is considered for the calculation of the MBPT-derived ",
"xc-kernel"],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_tddft_diagonal_xc_kernel",
"meta_type":"type-value",
"meta_description":[
"If true, only the diagonal part of xc-kernel is ",
"used."],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_tddft_dielectric_function_local_field",
"meta_type":"type-value",
"meta_description":"Dielectric function epsilon including local-field effects ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_components"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}]
},{
"meta_name":"x_exciting_xs_tddft_dielectric_function_no_local_field",
"meta_type":"type-value",
"meta_description":"Dielectric function epsilon without local-field effects ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_components"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}]
},{
"meta_name":"x_exciting_xs_tddft_dielectric_tensor_no_sym",
"meta_type":"type-value",
"meta_description":"No-symmetrized static dielectric tensor ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_fixed":2
},{
"meta_dimension_fixed":3
},{
"meta_dimension_fixed":3
}]
},{
"meta_name":"x_exciting_xs_tddft_dielectric_tensor_sym",
"meta_type":"type-value",
"meta_description":"Symmetrized static dielectric tensor ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_fixed":2
},{
"meta_dimension_fixed":3
},{
"meta_dimension_fixed":3
}]
},{
"meta_name":"x_exciting_xs_tddft_drude",
"meta_type":"type-value",
"meta_description":[
"Parameters defining the semiclassical Drude approximation to intraband term. ",
"The first value determines the plasma frequency ωp and the second the inverse ",
"relaxation time ωτ: χD0=1/ω ωp^2/(ω+iωτ)"],
"meta_parent_section":"section_method",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
}],
"meta_units":"s_1"
},{
"meta_name":"x_exciting_xs_tddft_epsilon_energies",
"meta_type":"type-value",
"meta_description":[
"Array containing the set of discrete energy values for the dielectric function ",
"epsilon. "],
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}],
"meta_units":"J"
},{
"meta_name":"x_exciting_xs_tddft_finite_q_intraband_contribution",
"meta_type":"type-value",
"meta_description":[
"Parameter determining whether the the intraband contribution is included in the ",
"calculation for the finite q."],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_tddft_lmax_alda",
"meta_type":"type-value",
"meta_description":[
"Angular momentum cutoff for the Rayleigh expansion of the exponential factor ",
"for ALDA-kernel"],
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"x_exciting_xs_tddft_loss_function_local_field",
"meta_type":"type-value",
"meta_description":"Loss function including local-field effects ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_components"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}]
},{
"meta_name":"x_exciting_xs_tddft_loss_function_no_local_field",
"meta_type":"type-value",
"meta_description":"Loss function without local-field effects ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_components"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}]
},{
"meta_name":"x_exciting_xs_tddft_macroscopic_dielectric_function_q_treatment",
"meta_type":"type-value",
"meta_description":[
"Treatment of macroscopic dielectric function for the Q-point outside the ",
"Brillouin zone. A value of 0 uses the full Q and the (0,0) component of the ",
"microscopic dielectric matrix is used. A value of 1 means a decomposition ",
"Q=q+Gq and the (Qq,Qq) component of the microscopic dielectric matrix is ",
"used."],
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"x_exciting_xs_tddft_number_of_epsilon_values",
"meta_type":"type-dimension",
"meta_description":[
"Gives the number of energy values for the dielectric function ",
"epsilon."],
"meta_parent_section":"section_single_configuration_calculation"
},{
"meta_name":"x_exciting_xs_tddft_number_of_optical_components",
"meta_type":"type-value",
"meta_description":[
"Number of independent components in the dielectric function ",
"epsilon"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"int"
},{
"meta_name":"x_exciting_xs_tddft_number_of_q_points",
"meta_type":"type-value",
"meta_description":"Number of Q points",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"int"
},{
"meta_name":"x_exciting_xs_tddft_optical_component",
"meta_type":"type-value",
"meta_description":[
"Value of the independent optical components in the dielectric function ",
"epsilon"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"string",
"meta_dimension":[{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_optical_components"
}]
},{
"meta_name":"x_exciting_xs_tddft_sigma_local_field",
"meta_type":"type-value",
"meta_description":"Sigma including local-field effects ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_components"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}]
},{
"meta_name":"x_exciting_xs_tddft_sigma_no_local_field",
"meta_type":"type-value",
"meta_description":"Sigma without local-field effects ",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_fixed":2
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_q_points"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_components"
},{
"meta_dimension_symbolic":"x_exciting_xs_tddft_number_of_epsilon_values"
}]
},{
"meta_name":"x_exciting_xs_tddft_split_parameter",
"meta_type":"type-value",
"meta_description":[
"Split parameter for degeneracy in energy differences of MBPT derived xc ",
"kernels. See A. Marini, Phys. Rev. Lett., 91, (2003) ",
"256402."],
"meta_parent_section":"section_method",
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"x_exciting_xs_tddft_xc_kernel",
"meta_type":"type-value",
"meta_description":[
"Defines which xc kernel is to be used. Possible choices are: RPA - Random-phase ",
"approximation kernel (fxc=0); LRCstatic - Long-range correction kernel (fxc = ",
"-alpha/q^2) with alpha given by alphalrcdyn see S. Botti et al., Phys. Rev. B ",
"69, 155112 (2004); LRCdyn - Dynamical long-range correction kernel, with alpha ",
"anf beta give by alphalrcdyn and betalrcdyn, respectively, see S. Botti et al., ",
"Phys. Rev. B 72, 125203 (2005); ALDA - Adiabatic LDA kernel, with Vxc given by ",
"the spin-unpolarised exchange-correlation potential corresponding to the ",
"Perdew-Wang parameterisation of Ceperley-Alder's Monte-Carlo data, see Phys. ",
"Rev. B 45, 13244 (1992) and Phys. Rev. Lett. 45, 566 (1980); MB1 - BSE derived ",
"xc kernel. See L. Reining et al., Phys. Rev. Lett. 88, 066404 (2002) and A. ",
"Marini et al., Phys. Rev. Lett. 91, 256402 (2003); BO - Bootstrap kernel, see ",
"S. Sharma et al., Phys. Rev. Lett. 107, 186401 (2011); BO_SCALAR - Scalar ",
"version of the bootstrap kernel; see S. Sharma et al., Phys. Rev. Lett. 107, ",
"186401 (2011); RBO - RPA bootstrap kernel; see S. Rigamonti et al., Phys. Rev. ",
"Lett. 114, 146402 (2015). "],
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"x_exciting_xs_tetra",
"meta_type":"type-value",
"meta_description":[
"Integration method (tetrahedron) used for the k-space integration in the ",
"Kohn-Sham response function."],
"meta_parent_section":"section_method",
"meta_data_type":"boolean"
},{
"meta_name":"x_exciting_xs_vkloff",
"meta_type":"type-value",
......
......@@ -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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